Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/379812/Gau-2665679.inp" -scrdir="/scratch/webmo-1704971/379812/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2665680. 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 15-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 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 O 8 B9 1 A8 2 D7 0 C 10 B10 8 A9 1 D8 0 C 11 B11 10 A10 8 D9 0 H 12 B12 11 A11 10 D10 0 H 12 B13 11 A12 10 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 8 D13 0 H 11 B16 10 A15 8 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 O 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 O 3 B22 4 A21 5 D20 0 H 22 B23 23 A22 3 D21 0 H 22 B24 23 A23 3 D22 0 H 21 B25 22 A24 23 D23 0 H 21 B26 22 A25 23 D24 0 H 2 B27 1 A26 8 D25 0 H 2 B28 1 A27 8 D26 0 Variables: B1 1.52307 B2 1.52676 B3 1.52496 B4 1.0908 B5 1.09099 B6 1.09122 B7 1.51087 B8 1.20684 B9 1.35038 B10 1.44754 B11 1.51306 B12 1.09239 B13 1.09152 B14 1.09152 B15 1.09133 B16 1.09134 B17 1.09318 B18 1.09269 B19 1.44086 B20 1.42732 B21 1.52373 B22 1.42876 B23 1.09618 B24 1.08955 B25 1.09121 B26 1.09551 B27 1.09199 B28 1.09173 A1 113.67845 A2 111.84271 A3 110.35981 A4 110.06791 A5 110.32919 A6 112.91209 A7 125.81256 A8 110.85527 A9 116.20315 A10 107.6824 A11 109.65802 A12 111.06184 A13 111.0617 A14 108.60496 A15 108.6075 A16 110.80576 A17 111.00148 A18 108.60747 A19 109.16094 A20 103.40801 A21 110.96365 A22 111.00179 A23 108.26653 A24 113.48805 A25 111.52282 A26 110.07064 A27 109.91609 D1 177.11535 D2 176.58948 D3 -63.96072 D4 56.29543 D5 -179.63512 D6 0.13292 D7 -179.86724 D8 179.99837 D9 -179.99811 D10 179.99922 D11 -60.37173 D12 60.36967 D13 -58.45022 D14 58.45425 D15 -58.67871 D16 59.10212 D17 -60.98893 D18 115.67328 D19 -17.08275 D20 54.88292 D21 84.98064 D22 -155.17765 D23 149.05053 D24 -87.11201 D25 58.77049 D26 -58.19625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 estimate D2E/DX2 ! ! R2 R(1,8) 1.5109 estimate D2E/DX2 ! ! R3 R(1,18) 1.0932 estimate D2E/DX2 ! ! R4 R(1,19) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.5268 estimate D2E/DX2 ! ! R6 R(2,28) 1.092 estimate D2E/DX2 ! ! R7 R(2,29) 1.0917 estimate D2E/DX2 ! ! R8 R(3,4) 1.525 estimate D2E/DX2 ! ! R9 R(3,20) 1.4409 estimate D2E/DX2 ! ! R10 R(3,23) 1.4288 estimate D2E/DX2 ! ! R11 R(4,5) 1.0908 estimate D2E/DX2 ! ! R12 R(4,6) 1.091 estimate D2E/DX2 ! ! R13 R(4,7) 1.0912 estimate D2E/DX2 ! ! R14 R(8,9) 1.2068 estimate D2E/DX2 ! ! R15 R(8,10) 1.3504 estimate D2E/DX2 ! ! R16 R(10,11) 1.4475 estimate D2E/DX2 ! ! R17 R(11,12) 1.5131 estimate D2E/DX2 ! ! R18 R(11,16) 1.0913 estimate D2E/DX2 ! ! R19 R(11,17) 1.0913 estimate D2E/DX2 ! ! R20 R(12,13) 1.0924 estimate D2E/DX2 ! ! R21 R(12,14) 1.0915 estimate D2E/DX2 ! ! R22 R(12,15) 1.0915 estimate D2E/DX2 ! ! R23 R(20,21) 1.4273 estimate D2E/DX2 ! ! R24 R(21,22) 1.5237 estimate D2E/DX2 ! ! R25 R(21,26) 1.0912 estimate D2E/DX2 ! ! R26 R(21,27) 1.0955 estimate D2E/DX2 ! ! R27 R(22,23) 1.4237 estimate D2E/DX2 ! ! R28 R(22,24) 1.0962 estimate D2E/DX2 ! ! R29 R(22,25) 1.0895 estimate D2E/DX2 ! ! A1 A(2,1,8) 112.9121 estimate D2E/DX2 ! ! A2 A(2,1,18) 110.8058 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.0015 estimate D2E/DX2 ! ! A4 A(8,1,18) 107.7353 estimate D2E/DX2 ! ! A5 A(8,1,19) 107.8627 estimate D2E/DX2 ! ! A6 A(18,1,19) 106.2275 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.6785 estimate D2E/DX2 ! ! A8 A(1,2,28) 110.0706 estimate D2E/DX2 ! ! A9 A(1,2,29) 109.9161 estimate D2E/DX2 ! ! A10 A(3,2,28) 108.2303 estimate D2E/DX2 ! ! A11 A(3,2,29) 108.1982 estimate D2E/DX2 ! ! A12 A(28,2,29) 106.4727 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8427 estimate D2E/DX2 ! ! A14 A(2,3,20) 110.6662 estimate D2E/DX2 ! ! A15 A(2,3,23) 108.8101 estimate D2E/DX2 ! ! A16 A(4,3,20) 108.6075 estimate D2E/DX2 ! ! A17 A(4,3,23) 110.9637 estimate D2E/DX2 ! ! A18 A(20,3,23) 105.7843 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.3598 estimate D2E/DX2 ! ! A20 A(3,4,6) 110.0679 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.3292 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.275 estimate D2E/DX2 ! ! A23 A(5,4,7) 108.82 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.9405 estimate D2E/DX2 ! ! A25 A(1,8,9) 125.8126 estimate D2E/DX2 ! ! A26 A(1,8,10) 110.8553 estimate D2E/DX2 ! ! A27 A(9,8,10) 123.3322 estimate D2E/DX2 ! ! A28 A(8,10,11) 116.2032 estimate D2E/DX2 ! ! A29 A(10,11,12) 107.6824 estimate D2E/DX2 ! ! A30 A(10,11,16) 108.605 estimate D2E/DX2 ! ! A31 A(10,11,17) 108.6075 estimate D2E/DX2 ! ! A32 A(12,11,16) 112.0574 estimate D2E/DX2 ! ! A33 A(12,11,17) 112.056 estimate D2E/DX2 ! ! A34 A(16,11,17) 107.7364 estimate D2E/DX2 ! ! A35 A(11,12,13) 109.658 estimate D2E/DX2 ! ! A36 A(11,12,14) 111.0618 estimate D2E/DX2 ! ! A37 A(11,12,15) 111.0617 estimate D2E/DX2 ! ! A38 A(13,12,14) 108.2745 estimate D2E/DX2 ! ! A39 A(13,12,15) 108.275 estimate D2E/DX2 ! ! A40 A(14,12,15) 108.421 estimate D2E/DX2 ! ! A41 A(3,20,21) 109.1609 estimate D2E/DX2 ! ! A42 A(20,21,22) 103.408 estimate D2E/DX2 ! ! A43 A(20,21,26) 108.9181 estimate D2E/DX2 ! ! A44 A(20,21,27) 110.1361 estimate D2E/DX2 ! ! A45 A(22,21,26) 113.4881 estimate D2E/DX2 ! ! A46 A(22,21,27) 111.5228 estimate D2E/DX2 ! ! A47 A(26,21,27) 109.2003 estimate D2E/DX2 ! ! A48 A(21,22,23) 102.5086 estimate D2E/DX2 ! ! A49 A(21,22,24) 111.7346 estimate D2E/DX2 ! ! A50 A(21,22,25) 113.9359 estimate D2E/DX2 ! ! A51 A(23,22,24) 111.0018 estimate D2E/DX2 ! ! A52 A(23,22,25) 108.2665 estimate D2E/DX2 ! ! A53 A(24,22,25) 109.1962 estimate D2E/DX2 ! ! A54 A(3,23,22) 107.1997 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -179.6351 estimate D2E/DX2 ! ! D2 D(8,1,2,28) 58.7705 estimate D2E/DX2 ! ! D3 D(8,1,2,29) -58.1962 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -58.6787 estimate D2E/DX2 ! ! D5 D(18,1,2,28) 179.7269 estimate D2E/DX2 ! ! D6 D(18,1,2,29) 62.7602 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 59.1021 estimate D2E/DX2 ! ! D8 D(19,1,2,28) -62.4923 estimate D2E/DX2 ! ! D9 D(19,1,2,29) -179.459 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 0.1329 estimate D2E/DX2 ! ! D11 D(2,1,8,10) -179.8672 estimate D2E/DX2 ! ! D12 D(18,1,8,9) -122.5537 estimate D2E/DX2 ! ! D13 D(18,1,8,10) 57.4461 estimate D2E/DX2 ! ! D14 D(19,1,8,9) 123.1582 estimate D2E/DX2 ! ! D15 D(19,1,8,10) -56.842 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 177.1154 estimate D2E/DX2 ! ! D17 D(1,2,3,20) 55.8772 estimate D2E/DX2 ! ! D18 D(1,2,3,23) -59.9468 estimate D2E/DX2 ! ! D19 D(28,2,3,4) -60.2716 estimate D2E/DX2 ! ! D20 D(28,2,3,20) 178.4903 estimate D2E/DX2 ! ! D21 D(28,2,3,23) 62.6663 estimate D2E/DX2 ! ! D22 D(29,2,3,4) 54.7236 estimate D2E/DX2 ! ! D23 D(29,2,3,20) -66.5145 estimate D2E/DX2 ! ! D24 D(29,2,3,23) 177.6615 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 176.5895 estimate D2E/DX2 ! ! D26 D(2,3,4,6) -63.9607 estimate D2E/DX2 ! ! D27 D(2,3,4,7) 56.2954 estimate D2E/DX2 ! ! D28 D(20,3,4,5) -60.9889 estimate D2E/DX2 ! ! D29 D(20,3,4,6) 58.4609 estimate D2E/DX2 ! ! D30 D(20,3,4,7) 178.717 estimate D2E/DX2 ! ! D31 D(23,3,4,5) 54.8829 estimate D2E/DX2 ! ! D32 D(23,3,4,6) 174.3327 estimate D2E/DX2 ! ! D33 D(23,3,4,7) -65.4111 estimate D2E/DX2 ! ! D34 D(2,3,20,21) -121.1944 estimate D2E/DX2 ! ! D35 D(4,3,20,21) 115.6733 estimate D2E/DX2 ! ! D36 D(23,3,20,21) -3.5014 estimate D2E/DX2 ! ! D37 D(2,3,23,22) 143.5087 estimate D2E/DX2 ! ! D38 D(4,3,23,22) -93.0269 estimate D2E/DX2 ! ! D39 D(20,3,23,22) 24.5794 estimate D2E/DX2 ! ! D40 D(1,8,10,11) 179.9984 estimate D2E/DX2 ! ! D41 D(9,8,10,11) -0.0018 estimate D2E/DX2 ! ! D42 D(8,10,11,12) -179.9981 estimate D2E/DX2 ! ! D43 D(8,10,11,16) -58.4502 estimate D2E/DX2 ! ! D44 D(8,10,11,17) 58.4543 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 179.9992 estimate D2E/DX2 ! ! D46 D(10,11,12,14) -60.3717 estimate D2E/DX2 ! ! D47 D(10,11,12,15) 60.3697 estimate D2E/DX2 ! ! D48 D(16,11,12,13) 60.6269 estimate D2E/DX2 ! ! D49 D(16,11,12,14) -179.744 estimate D2E/DX2 ! ! D50 D(16,11,12,15) -59.0026 estimate D2E/DX2 ! ! D51 D(17,11,12,13) -60.6262 estimate D2E/DX2 ! ! D52 D(17,11,12,14) 59.0029 estimate D2E/DX2 ! ! D53 D(17,11,12,15) 179.7443 estimate D2E/DX2 ! ! D54 D(3,20,21,22) -17.0828 estimate D2E/DX2 ! ! D55 D(3,20,21,26) -138.0683 estimate D2E/DX2 ! ! D56 D(3,20,21,27) 102.1994 estimate D2E/DX2 ! ! D57 D(20,21,22,23) 31.2105 estimate D2E/DX2 ! ! D58 D(20,21,22,24) -87.7134 estimate D2E/DX2 ! ! D59 D(20,21,22,25) 147.9378 estimate D2E/DX2 ! ! D60 D(26,21,22,23) 149.0505 estimate D2E/DX2 ! ! D61 D(26,21,22,24) 30.1266 estimate D2E/DX2 ! ! D62 D(26,21,22,25) -94.2221 estimate D2E/DX2 ! ! D63 D(27,21,22,23) -87.112 estimate D2E/DX2 ! ! D64 D(27,21,22,24) 153.9641 estimate D2E/DX2 ! ! D65 D(27,21,22,25) 29.6153 estimate D2E/DX2 ! ! D66 D(21,22,23,3) -34.4566 estimate D2E/DX2 ! ! D67 D(24,22,23,3) 84.9806 estimate D2E/DX2 ! ! D68 D(25,22,23,3) -155.1777 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 1.523070 3 6 0 1.398228 0.000000 2.136222 4 6 0 1.350097 0.071235 3.658758 5 1 0 2.357013 0.009088 4.073605 6 1 0 0.907353 1.016713 3.975478 7 1 0 0.753515 -0.750597 4.058057 8 6 0 -1.391642 0.008863 -0.588210 9 8 0 -2.423069 0.017702 0.038319 10 8 0 -1.343197 0.005630 -1.937715 11 6 0 -2.618179 0.013400 -2.623085 12 6 0 -2.340461 0.008165 -4.110430 13 1 0 -3.284229 0.013810 -4.660510 14 1 0 -1.767040 0.888807 -4.405507 15 1 0 -1.779860 -0.881959 -4.401666 16 1 0 -3.187460 -0.863249 -2.309376 17 1 0 -3.174703 0.899562 -2.313223 18 1 0 0.531217 0.872967 -0.388298 19 1 0 0.523831 -0.875331 -0.391610 20 8 0 2.167647 1.116041 1.647844 21 6 0 3.344103 0.627915 1.003687 22 6 0 3.454713 -0.805360 1.508892 23 8 0 2.092138 -1.170634 1.700937 24 1 0 4.013074 -0.861906 2.450505 25 1 0 3.894987 -1.494952 0.789351 26 1 0 4.189825 1.255916 1.288467 27 1 0 3.220167 0.662147 -0.084250 28 1 0 -0.537354 -0.873649 1.897818 29 1 0 -0.535377 0.875751 1.894960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523070 0.000000 3 C 2.553132 1.526760 0.000000 4 C 3.900557 2.527647 1.524961 0.000000 5 H 4.706363 3.472869 2.161667 1.090798 0.000000 6 H 4.202549 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749062 2.161597 1.091218 1.774421 8 C 1.510873 2.528685 3.899485 5.055469 5.982051 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712309 4.910438 6.211171 7.058862 11 C 3.706159 4.903635 6.227576 7.430485 8.342554 12 C 4.730059 6.100340 7.280008 8.601423 9.436350 13 H 5.701465 7.001644 8.253554 9.523156 10.397519 14 H 4.829172 6.249834 7.321415 8.684315 9.469797 15 H 4.829122 6.248860 7.322709 8.699175 9.473009 16 H 4.029680 5.058927 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443482 7.538202 8.496140 18 H 1.093178 2.167392 2.808377 4.206186 4.897795 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440856 2.409104 2.673111 21 C 3.547491 3.441956 2.337380 3.366802 3.283549 22 C 3.854919 3.547372 2.295926 3.133648 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780441 4.208061 2.771114 3.069539 2.477019 25 H 4.246043 4.236054 3.206673 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288618 3.659425 2.947608 4.225689 4.296426 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704300 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396668 1.350377 2.251883 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638522 4.490605 4.777092 3.343843 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575650 2.655098 16 H 7.733120 7.489204 2.635897 2.621458 2.072291 17 H 7.498310 7.664667 2.635966 2.621522 2.072325 18 H 4.382315 4.738718 2.117552 3.105042 2.581936 19 H 4.774765 4.457337 2.118841 3.109110 2.579210 20 O 2.648790 3.360541 4.346760 4.987142 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114599 5.962947 23 O 3.370718 2.743057 4.332220 4.956160 5.140516 24 H 3.937036 3.636116 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539878 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685746 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519547 2.772899 2.794308 4.016693 29 H 2.535724 2.997539 2.766012 2.783298 4.012366 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091518 1.769890 0.000000 15 H 2.160508 1.091519 1.769895 1.770817 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091337 2.172671 2.511237 2.521762 3.079123 18 H 3.956238 4.780030 5.792027 4.628196 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624672 20 O 6.508516 7.396496 8.410303 7.223327 7.494757 21 C 7.005706 7.671542 8.740426 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069512 7.895652 23 O 6.502783 7.403343 8.412861 7.511538 7.233081 24 H 8.395296 9.174438 10.226634 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045335 7.715330 26 H 7.949402 8.564438 9.632997 8.248657 8.519698 27 H 6.399440 6.896260 7.979327 6.602792 6.784144 28 H 5.055220 6.334654 7.165513 6.659601 6.420856 29 H 5.049202 6.330541 7.160539 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531396 4.176108 0.000000 19 H 4.177518 4.530121 1.748317 0.000000 20 O 6.946535 6.654143 2.623521 3.290450 0.000000 21 C 7.474041 7.319188 3.148016 3.487197 1.427324 22 C 7.661657 7.839928 3.868196 3.493833 2.316814 23 O 6.637112 6.938213 3.313258 2.631642 2.288537 24 H 8.631579 8.801137 4.815799 4.500290 2.821726 25 H 7.756431 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952389 6.776359 2.714285 3.119060 2.077009 28 H 4.972288 5.275675 3.069013 2.523410 3.367252 29 H 5.266319 4.967435 2.520098 3.068650 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523728 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096175 2.084985 0.000000 25 H 2.203629 1.089550 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422137 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610897 29 H 3.988252 4.346952 3.336041 4.900662 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 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 -0.397734 0.011272 -0.004154 2 6 0 0.688279 1.079121 -0.000241 3 6 0 2.105725 0.512176 -0.020657 4 6 0 3.156960 1.614892 -0.087214 5 1 0 4.159244 1.187081 -0.039846 6 1 0 3.063710 2.164901 -1.024795 7 1 0 3.030994 2.309471 0.744922 8 6 0 -1.792860 0.591124 0.007361 9 8 0 -2.069292 1.765842 0.016355 10 8 0 -2.721121 -0.389615 0.006364 11 6 0 -4.103730 0.038932 0.016887 12 6 0 -4.969525 -1.201931 0.013932 13 1 0 -6.023446 -0.914689 0.021718 14 1 0 -4.786022 -1.806160 -0.876375 15 1 0 -4.775988 -1.817375 0.894378 16 1 0 -4.271082 0.653325 0.903185 17 1 0 -4.281091 0.664477 -0.859613 18 1 0 -0.310219 -0.628327 -0.886363 19 1 0 -0.301682 -0.648139 0.861821 20 8 0 2.286638 -0.364248 -1.149912 21 6 0 2.656583 -1.660959 -0.682007 22 6 0 3.107539 -1.404263 0.750645 23 8 0 2.292586 -0.302954 1.137796 24 1 0 4.170914 -1.142890 0.800821 25 1 0 2.909476 -2.231605 1.431376 26 1 0 3.446770 -2.056060 -1.322498 27 1 0 1.793636 -2.334926 -0.717080 28 1 0 0.586806 1.713587 0.882711 29 1 0 0.570068 1.732943 -0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290730 0.3286535 0.2980335 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 851.2864040122 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= 2.58D-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) = -653.703670692 A.U. after 14 cycles NFock= 14 Conv=0.33D-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 -- -19.16531 -19.13846 -19.13293 -19.10915 -10.29768 Alpha occ. eigenvalues -- -10.27951 -10.22913 -10.22831 -10.22733 -10.17991 Alpha occ. eigenvalues -- -10.17038 -10.17025 -10.16201 -1.10560 -1.09475 Alpha occ. eigenvalues -- -1.01975 -1.00032 -0.82040 -0.78912 -0.76008 Alpha occ. eigenvalues -- -0.71964 -0.67930 -0.64250 -0.62939 -0.58087 Alpha occ. eigenvalues -- -0.56497 -0.52670 -0.50555 -0.50144 -0.49573 Alpha occ. eigenvalues -- -0.47844 -0.47210 -0.45876 -0.43986 -0.43210 Alpha occ. eigenvalues -- -0.42226 -0.40766 -0.40427 -0.39947 -0.39571 Alpha occ. eigenvalues -- -0.37573 -0.36789 -0.36611 -0.35446 -0.35128 Alpha occ. eigenvalues -- -0.34908 -0.34465 -0.30683 -0.28212 -0.27841 Alpha occ. eigenvalues -- -0.26549 Alpha virt. eigenvalues -- 0.00040 0.00581 0.00668 0.01401 0.01966 Alpha virt. eigenvalues -- 0.02824 0.03210 0.03938 0.04226 0.04714 Alpha virt. eigenvalues -- 0.04854 0.05268 0.06388 0.06776 0.07227 Alpha virt. eigenvalues -- 0.07607 0.07872 0.08461 0.08947 0.09227 Alpha virt. eigenvalues -- 0.10087 0.10407 0.11004 0.11217 0.12466 Alpha virt. eigenvalues -- 0.13336 0.13739 0.13959 0.14237 0.14804 Alpha virt. eigenvalues -- 0.15560 0.15806 0.16191 0.16240 0.16722 Alpha virt. eigenvalues -- 0.17674 0.18293 0.18823 0.19301 0.19418 Alpha virt. eigenvalues -- 0.19749 0.20311 0.20385 0.20709 0.21146 Alpha virt. eigenvalues -- 0.21738 0.22401 0.23045 0.23536 0.24153 Alpha virt. eigenvalues -- 0.24210 0.24571 0.24937 0.25638 0.26237 Alpha virt. eigenvalues -- 0.26521 0.27003 0.28039 0.28205 0.28602 Alpha virt. eigenvalues -- 0.29293 0.29870 0.30312 0.31113 0.31442 Alpha virt. eigenvalues -- 0.32289 0.32701 0.33053 0.33292 0.34218 Alpha virt. eigenvalues -- 0.34400 0.34711 0.35527 0.36589 0.37707 Alpha virt. eigenvalues -- 0.38238 0.39080 0.39615 0.39879 0.40419 Alpha virt. eigenvalues -- 0.41682 0.44219 0.45187 0.45492 0.46273 Alpha virt. eigenvalues -- 0.46949 0.48956 0.49295 0.50406 0.50934 Alpha virt. eigenvalues -- 0.51135 0.51378 0.53577 0.53754 0.54451 Alpha virt. eigenvalues -- 0.54937 0.56142 0.56570 0.56810 0.58984 Alpha virt. eigenvalues -- 0.59671 0.60355 0.60949 0.61284 0.62113 Alpha virt. eigenvalues -- 0.62526 0.62838 0.63923 0.64958 0.65258 Alpha virt. eigenvalues -- 0.65753 0.66492 0.66915 0.67530 0.68373 Alpha virt. eigenvalues -- 0.69807 0.71050 0.72060 0.72247 0.73047 Alpha virt. eigenvalues -- 0.73612 0.73900 0.74759 0.76489 0.77371 Alpha virt. eigenvalues -- 0.78494 0.79881 0.80445 0.81449 0.82058 Alpha virt. eigenvalues -- 0.84541 0.85090 0.88047 0.90161 0.91133 Alpha virt. eigenvalues -- 0.92044 0.92345 0.92769 0.93720 0.95168 Alpha virt. eigenvalues -- 0.97042 0.98231 0.99698 1.01422 1.02509 Alpha virt. eigenvalues -- 1.03604 1.04165 1.06337 1.06930 1.08816 Alpha virt. eigenvalues -- 1.09653 1.10685 1.11303 1.11904 1.13304 Alpha virt. eigenvalues -- 1.14193 1.15884 1.15984 1.16416 1.17939 Alpha virt. eigenvalues -- 1.19769 1.20039 1.20948 1.22078 1.22785 Alpha virt. eigenvalues -- 1.23728 1.24265 1.24778 1.25592 1.27222 Alpha virt. eigenvalues -- 1.27951 1.29443 1.30173 1.30938 1.32465 Alpha virt. eigenvalues -- 1.33300 1.34094 1.36257 1.37082 1.39273 Alpha virt. eigenvalues -- 1.40689 1.41061 1.42616 1.45164 1.45570 Alpha virt. eigenvalues -- 1.47085 1.48849 1.49326 1.51274 1.53455 Alpha virt. eigenvalues -- 1.54648 1.56441 1.58174 1.59625 1.61152 Alpha virt. eigenvalues -- 1.62682 1.63219 1.70786 1.71364 1.71975 Alpha virt. eigenvalues -- 1.72685 1.74561 1.75202 1.76873 1.77295 Alpha virt. eigenvalues -- 1.79271 1.81054 1.81739 1.82982 1.84533 Alpha virt. eigenvalues -- 1.86119 1.86643 1.88959 1.90057 1.94455 Alpha virt. eigenvalues -- 1.95814 1.98403 2.00925 2.02428 2.07356 Alpha virt. eigenvalues -- 2.08227 2.09626 2.11861 2.13561 2.13650 Alpha virt. eigenvalues -- 2.15040 2.18229 2.20434 2.21148 2.21760 Alpha virt. eigenvalues -- 2.22633 2.23040 2.24321 2.25838 2.26061 Alpha virt. eigenvalues -- 2.27552 2.28628 2.29404 2.30725 2.31416 Alpha virt. eigenvalues -- 2.32042 2.33874 2.35223 2.35794 2.37620 Alpha virt. eigenvalues -- 2.38970 2.40295 2.40466 2.40761 2.43175 Alpha virt. eigenvalues -- 2.45353 2.46933 2.47380 2.48862 2.49447 Alpha virt. eigenvalues -- 2.51479 2.52629 2.55916 2.56491 2.59960 Alpha virt. eigenvalues -- 2.61809 2.66112 2.67689 2.68977 2.69868 Alpha virt. eigenvalues -- 2.71766 2.73602 2.75936 2.76966 2.79180 Alpha virt. eigenvalues -- 2.80552 2.81187 2.85892 2.87867 2.89057 Alpha virt. eigenvalues -- 2.92027 2.93068 2.94700 2.96078 2.97813 Alpha virt. eigenvalues -- 3.00915 3.11110 3.12981 3.18566 3.19053 Alpha virt. eigenvalues -- 3.21944 3.23927 3.25582 3.26860 3.28693 Alpha virt. eigenvalues -- 3.30534 3.31639 3.32236 3.33445 3.34925 Alpha virt. eigenvalues -- 3.36748 3.36863 3.37785 3.39034 3.40024 Alpha virt. eigenvalues -- 3.40919 3.41588 3.42474 3.46854 3.48603 Alpha virt. eigenvalues -- 3.49715 3.50297 3.50746 3.53848 3.54553 Alpha virt. eigenvalues -- 3.54886 3.56334 3.57072 3.58096 3.59374 Alpha virt. eigenvalues -- 3.60663 3.62102 3.64070 3.64554 3.65818 Alpha virt. eigenvalues -- 3.66406 3.68001 3.70279 3.73474 3.74628 Alpha virt. eigenvalues -- 3.76507 3.78334 3.81915 3.88096 3.92818 Alpha virt. eigenvalues -- 3.93199 3.98409 4.02128 4.03451 4.09821 Alpha virt. eigenvalues -- 4.14872 4.18254 4.20326 4.22113 4.22733 Alpha virt. eigenvalues -- 4.23082 4.24694 4.25192 4.28723 4.30735 Alpha virt. eigenvalues -- 4.32035 4.37542 4.49061 4.50201 4.52939 Alpha virt. eigenvalues -- 4.61896 5.02223 5.09296 5.17688 5.23433 Alpha virt. eigenvalues -- 5.32911 5.42353 5.44040 5.52324 5.54798 Alpha virt. eigenvalues -- 5.78353 5.81695 6.10736 6.79320 6.90741 Alpha virt. eigenvalues -- 6.95331 6.98675 7.01542 7.04172 7.08678 Alpha virt. eigenvalues -- 7.11728 7.12795 7.13880 7.15709 7.19071 Alpha virt. eigenvalues -- 7.23220 7.24076 7.26896 7.36740 7.45893 Alpha virt. eigenvalues -- 7.50914 7.52136 7.55377 23.83431 23.91648 Alpha virt. eigenvalues -- 23.91889 23.97955 24.00171 24.02015 24.07887 Alpha virt. eigenvalues -- 24.12642 24.18405 50.00983 50.02070 50.03070 Alpha virt. eigenvalues -- 50.10526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.345840 -1.530495 0.767833 -0.733080 -0.008428 0.010878 2 C -1.530495 9.328528 -1.705945 -0.209924 0.068336 -0.048805 3 C 0.767833 -1.705945 8.483595 -1.250957 -0.118816 0.058089 4 C -0.733080 -0.209924 -1.250957 7.443667 0.447088 0.351749 5 H -0.008428 0.068336 -0.118816 0.447088 0.563699 -0.023738 6 H 0.010878 -0.048805 0.058089 0.351749 -0.023738 0.536936 7 H -0.001998 0.016949 -0.059312 0.407118 -0.025589 -0.030836 8 C -2.562699 0.012300 -0.441774 0.199355 0.002012 -0.004852 9 O 0.245876 -0.100527 0.047270 0.004161 -0.000007 0.000014 10 O -0.013644 0.027789 0.000259 0.000351 -0.000001 -0.000001 11 C -0.200782 -0.068017 0.001467 0.006783 0.000013 -0.000043 12 C -0.116647 0.004103 0.002276 0.001108 0.000000 -0.000001 13 H 0.001955 0.000131 0.000000 0.000000 0.000000 -0.000000 14 H 0.000942 -0.000493 -0.000060 -0.000007 -0.000000 0.000000 15 H 0.000044 -0.000446 -0.000125 -0.000006 -0.000000 0.000000 16 H 0.002950 -0.001641 -0.000336 -0.000045 -0.000000 -0.000000 17 H 0.000983 -0.002150 -0.000661 -0.000046 -0.000000 0.000000 18 H 0.444368 -0.087912 0.014287 -0.001668 0.000005 0.000033 19 H 0.444990 -0.072934 0.013505 0.000031 0.000008 -0.000018 20 O 0.054726 -0.172162 0.392366 -0.108090 -0.007585 -0.002396 21 C -0.033587 0.189473 -0.311863 -0.018527 -0.010829 0.000133 22 C 0.162388 -0.223171 -0.114248 -0.107952 0.001124 0.003661 23 O -0.096622 -0.164297 0.474902 -0.123112 -0.006304 0.009925 24 H -0.009006 0.015213 -0.034945 0.057672 0.000645 -0.000453 25 H 0.003275 0.016700 -0.006338 -0.012117 -0.000019 0.000057 26 H 0.013343 -0.036021 -0.011070 0.010586 0.000067 -0.000128 27 H -0.021538 0.083959 -0.018646 -0.024258 -0.000033 0.000053 28 H -0.079959 0.409928 -0.042016 -0.006633 -0.000060 0.000210 29 H -0.103732 0.470361 -0.081133 -0.002129 0.000092 0.000514 7 8 9 10 11 12 1 C -0.001998 -2.562699 0.245876 -0.013644 -0.200782 -0.116647 2 C 0.016949 0.012300 -0.100527 0.027789 -0.068017 0.004103 3 C -0.059312 -0.441774 0.047270 0.000259 0.001467 0.002276 4 C 0.407118 0.199355 0.004161 0.000351 0.006783 0.001108 5 H -0.025589 0.002012 -0.000007 -0.000001 0.000013 0.000000 6 H -0.030836 -0.004852 0.000014 -0.000001 -0.000043 -0.000001 7 H 0.552074 0.002781 -0.000010 0.000003 0.000032 0.000002 8 C 0.002781 8.066567 0.218143 0.061246 -0.071652 0.157783 9 O -0.000010 0.218143 8.185976 -0.067834 -0.080304 0.003318 10 O 0.000003 0.061246 -0.067834 8.388459 0.156680 -0.068179 11 C 0.000032 -0.071652 -0.080304 0.156680 5.252581 0.070481 12 C 0.000002 0.157783 0.003318 -0.068179 0.070481 5.264110 13 H 0.000000 0.005864 0.000465 0.011346 -0.053919 0.412249 14 H -0.000000 -0.004885 -0.000181 -0.000765 -0.031544 0.415244 15 H 0.000000 -0.005277 -0.000187 -0.000837 -0.030897 0.415873 16 H -0.000000 -0.008774 -0.000476 -0.038214 0.437213 -0.038683 17 H 0.000000 -0.009533 -0.000429 -0.038134 0.439484 -0.037530 18 H -0.000021 -0.023813 -0.002959 0.004078 0.001557 -0.000161 19 H 0.000043 -0.038139 -0.002821 0.004004 0.001987 -0.000482 20 O 0.010079 -0.019453 0.000174 -0.000055 -0.001260 -0.000054 21 C 0.001396 0.002468 -0.000669 -0.001130 -0.000547 -0.000329 22 C -0.000394 -0.001936 0.000021 0.000349 -0.001996 0.000264 23 O -0.006854 0.072765 -0.000366 0.000015 0.001271 0.000139 24 H 0.000615 0.005466 -0.000004 0.000001 0.000028 0.000003 25 H -0.000075 -0.002804 0.000000 0.000002 -0.000009 -0.000010 26 H -0.000056 0.002070 0.000000 0.000004 0.000009 0.000004 27 H 0.000113 0.004716 -0.000024 -0.000019 0.000167 -0.000022 28 H 0.000629 0.049287 0.001449 0.000163 0.001480 -0.000064 29 H 0.000385 0.046902 0.001261 0.000178 0.001891 -0.000137 13 14 15 16 17 18 1 C 0.001955 0.000942 0.000044 0.002950 0.000983 0.444368 2 C 0.000131 -0.000493 -0.000446 -0.001641 -0.002150 -0.087912 3 C 0.000000 -0.000060 -0.000125 -0.000336 -0.000661 0.014287 4 C 0.000000 -0.000007 -0.000006 -0.000045 -0.000046 -0.001668 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000033 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000021 8 C 0.005864 -0.004885 -0.005277 -0.008774 -0.009533 -0.023813 9 O 0.000465 -0.000181 -0.000187 -0.000476 -0.000429 -0.002959 10 O 0.011346 -0.000765 -0.000837 -0.038214 -0.038134 0.004078 11 C -0.053919 -0.031544 -0.030897 0.437213 0.439484 0.001557 12 C 0.412249 0.415244 0.415873 -0.038683 -0.037530 -0.000161 13 H 0.555964 -0.027346 -0.027330 -0.003295 -0.003286 0.000001 14 H -0.027346 0.558822 -0.032131 0.006940 -0.007465 -0.000038 15 H -0.027330 -0.032131 0.558948 -0.007460 0.006933 0.000012 16 H -0.003295 0.006940 -0.007460 0.567209 -0.043322 -0.000029 17 H -0.003286 -0.007465 0.006933 -0.043322 0.567208 0.000148 18 H 0.000001 -0.000038 0.000012 -0.000029 0.000148 0.543140 19 H 0.000001 0.000012 -0.000033 0.000154 -0.000033 -0.036003 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.001601 21 C 0.000001 0.000011 -0.000001 -0.000010 0.000027 -0.002628 22 C 0.000000 -0.000000 0.000003 0.000031 -0.000013 -0.000076 23 O -0.000000 0.000000 0.000001 0.000003 -0.000001 -0.000404 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000056 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000799 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000014 0.007307 29 H -0.000000 0.000000 -0.000000 0.000014 -0.000014 -0.005432 19 20 21 22 23 24 1 C 0.444990 0.054726 -0.033587 0.162388 -0.096622 -0.009006 2 C -0.072934 -0.172162 0.189473 -0.223171 -0.164297 0.015213 3 C 0.013505 0.392366 -0.311863 -0.114248 0.474902 -0.034945 4 C 0.000031 -0.108090 -0.018527 -0.107952 -0.123112 0.057672 5 H 0.000008 -0.007585 -0.010829 0.001124 -0.006304 0.000645 6 H -0.000018 -0.002396 0.000133 0.003661 0.009925 -0.000453 7 H 0.000043 0.010079 0.001396 -0.000394 -0.006854 0.000615 8 C -0.038139 -0.019453 0.002468 -0.001936 0.072765 0.005466 9 O -0.002821 0.000174 -0.000669 0.000021 -0.000366 -0.000004 10 O 0.004004 -0.000055 -0.001130 0.000349 0.000015 0.000001 11 C 0.001987 -0.001260 -0.000547 -0.001996 0.001271 0.000028 12 C -0.000482 -0.000054 -0.000329 0.000264 0.000139 0.000003 13 H 0.000001 -0.000000 0.000001 0.000000 -0.000000 0.000000 14 H 0.000012 0.000001 0.000011 -0.000000 0.000000 -0.000000 15 H -0.000033 -0.000000 -0.000001 0.000003 0.000001 -0.000000 16 H 0.000154 -0.000001 -0.000010 0.000031 0.000003 -0.000000 17 H -0.000033 0.000002 0.000027 -0.000013 -0.000001 0.000000 18 H -0.036003 0.001601 -0.002628 -0.000076 -0.000404 0.000030 19 H 0.540204 -0.001492 0.002030 -0.002279 -0.001142 -0.000027 20 O -0.001492 8.142518 0.243063 -0.069775 -0.024392 -0.009309 21 C 0.002030 0.243063 5.116826 0.057877 -0.078430 -0.062221 22 C -0.002279 -0.069775 0.057877 5.251624 0.241961 0.421112 23 O -0.001142 -0.024392 -0.078430 0.241961 8.103868 -0.061738 24 H -0.000027 -0.009309 -0.062221 0.421112 -0.061738 0.619488 25 H 0.000254 0.008482 -0.025334 0.413519 -0.040339 -0.049520 26 H -0.000047 -0.037056 0.410255 -0.012643 0.009896 -0.008274 27 H 0.000005 -0.071762 0.447391 -0.069791 -0.009416 0.006695 28 H -0.005608 0.008601 -0.002704 0.004802 -0.004875 0.000008 29 H 0.007398 -0.005881 0.004166 -0.000914 0.008223 0.000051 25 26 27 28 29 1 C 0.003275 0.013343 -0.021538 -0.079959 -0.103732 2 C 0.016700 -0.036021 0.083959 0.409928 0.470361 3 C -0.006338 -0.011070 -0.018646 -0.042016 -0.081133 4 C -0.012117 0.010586 -0.024258 -0.006633 -0.002129 5 H -0.000019 0.000067 -0.000033 -0.000060 0.000092 6 H 0.000057 -0.000128 0.000053 0.000210 0.000514 7 H -0.000075 -0.000056 0.000113 0.000629 0.000385 8 C -0.002804 0.002070 0.004716 0.049287 0.046902 9 O 0.000000 0.000000 -0.000024 0.001449 0.001261 10 O 0.000002 0.000004 -0.000019 0.000163 0.000178 11 C -0.000009 0.000009 0.000167 0.001480 0.001891 12 C -0.000010 0.000004 -0.000022 -0.000064 -0.000137 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000056 0.000011 0.000799 0.007307 -0.005432 19 H 0.000254 -0.000047 0.000005 -0.005608 0.007398 20 O 0.008482 -0.037056 -0.071762 0.008601 -0.005881 21 C -0.025334 0.410255 0.447391 -0.002704 0.004166 22 C 0.413519 -0.012643 -0.069791 0.004802 -0.000914 23 O -0.040339 0.009896 -0.009416 -0.004875 0.008223 24 H -0.049520 -0.008274 0.006695 0.000008 0.000051 25 H 0.583987 0.004274 -0.007019 -0.000037 0.000016 26 H 0.004274 0.602356 -0.055727 0.000061 -0.000019 27 H -0.007019 -0.055727 0.627198 -0.000081 0.000003 28 H -0.000037 0.000061 -0.000081 0.556728 -0.035881 29 H 0.000016 -0.000019 0.000003 -0.035881 0.557637 Mulliken charges: 1 1 C 0.011826 2 C -0.218831 3 C -0.057606 4 C -0.331118 5 H 0.118319 6 H 0.139018 7 H 0.132924 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.167843 12 C -0.484657 13 H 0.127201 14 H 0.122945 15 H 0.122917 16 H 0.127787 17 H 0.127816 18 H 0.143823 19 H 0.146432 20 O -0.330889 21 C 0.073692 22 C 0.046450 23 O -0.304680 24 H 0.108470 25 H 0.113111 26 H 0.108103 27 H 0.107237 28 H 0.137267 29 H 0.136180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302081 2 C 0.054617 3 C -0.057606 4 C 0.059144 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.423446 12 C -0.111595 20 O -0.330889 21 C 0.289033 22 C 0.268030 23 O -0.304680 Electronic spatial extent (au): = 3763.3000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5420 Y= -2.5503 Z= 0.1270 Tot= 2.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9945 YY= -80.2940 ZZ= -82.2270 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1773 YY= -4.1221 ZZ= -6.0552 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8448 YYY= -17.6979 ZZZ= 0.6467 XYY= 27.5725 XXY= -21.5318 XXZ= 2.1339 XZZ= -12.1616 YZZ= -0.0963 YYZ= 0.3638 XYZ= -0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3624.9328 YYYY= -731.7875 ZZZZ= -265.9476 XXXY= -47.9761 XXXZ= 4.9867 YYYX= -6.5153 YYYZ= -1.8392 ZZZX= 0.1815 ZZZY= -2.1298 XXYY= -786.3854 XXZZ= -724.7624 YYZZ= -148.4296 XXYZ= -1.1426 YYXZ= 0.8341 ZZXY= -9.9505 N-N= 8.512864040122D+02 E-N=-3.231380227330D+03 KE= 6.511123376740D+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 -0.000000985 -0.000006305 -0.000000982 2 6 -0.000001950 0.000003178 0.000000075 3 6 -0.000000174 0.000000360 0.000003420 4 6 0.000000542 -0.000002198 0.000000702 5 1 -0.000000380 -0.000000250 0.000000685 6 1 0.000000008 0.000000224 0.000000020 7 1 0.000000527 0.000000492 0.000000249 8 6 0.000001576 -0.000000056 0.000000854 9 8 -0.000000294 0.000002027 -0.000000824 10 8 -0.000000524 -0.000003107 0.000000598 11 6 -0.000000273 0.000001392 -0.000000156 12 6 -0.000000600 0.000000136 -0.000000095 13 1 -0.000000014 -0.000000052 -0.000000189 14 1 -0.000000025 0.000000286 0.000000113 15 1 0.000000289 -0.000000112 -0.000000099 16 1 0.000000340 -0.000000289 -0.000000265 17 1 -0.000000205 -0.000000506 -0.000000014 18 1 -0.000000846 0.000002181 0.000001189 19 1 0.000001135 0.000002873 -0.000000370 20 8 -0.000005001 -0.000004258 -0.000004507 21 6 0.000000093 0.000001527 0.000001158 22 6 0.000001914 -0.000002773 0.000000506 23 8 0.000000588 0.000004993 -0.000001308 24 1 0.000000802 0.000000655 -0.000000798 25 1 0.000000837 0.000000810 -0.000000584 26 1 0.000001784 -0.000001046 0.000000704 27 1 0.000000825 0.000001238 0.000000322 28 1 0.000000024 -0.000000565 -0.000000235 29 1 -0.000000012 -0.000000854 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006305 RMS 0.000001626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002485 RMS 0.000000859 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 --- 0.00412 0.00436 0.00461 0.00593 0.00622 Eigenvalues --- 0.00875 0.01035 0.01063 0.01387 0.02348 Eigenvalues --- 0.03497 0.04078 0.04680 0.04857 0.05016 Eigenvalues --- 0.05108 0.05317 0.05360 0.05658 0.05666 Eigenvalues --- 0.05672 0.05682 0.05730 0.05830 0.06042 Eigenvalues --- 0.07947 0.08544 0.09080 0.09567 0.10347 Eigenvalues --- 0.10984 0.11089 0.11281 0.11981 0.12343 Eigenvalues --- 0.12899 0.13603 0.14780 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19474 Eigenvalues --- 0.21921 0.21927 0.21930 0.22045 0.25000 Eigenvalues --- 0.25000 0.25000 0.28405 0.29725 0.29894 Eigenvalues --- 0.30073 0.31045 0.31263 0.34109 0.34184 Eigenvalues --- 0.34448 0.34504 0.34538 0.34583 0.34614 Eigenvalues --- 0.34638 0.34638 0.34659 0.34659 0.34672 Eigenvalues --- 0.34674 0.34698 0.34721 0.34865 0.36876 Eigenvalues --- 0.37733 0.38569 0.40600 0.41341 0.54941 Eigenvalues --- 1.01461 RFO step: Lambda= 0.00000000D+00 EMin= 4.11961819D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 0.00000 0.00000 0.00000 0.00000 2.87819 R2 2.85514 -0.00000 0.00000 -0.00000 -0.00000 2.85514 R3 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 R4 2.06488 -0.00000 0.00000 -0.00000 -0.00000 2.06487 R5 2.88516 0.00000 0.00000 0.00001 0.00001 2.88517 R6 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R7 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 R8 2.88176 0.00000 0.00000 0.00001 0.00001 2.88176 R9 2.72282 -0.00000 0.00000 -0.00001 -0.00001 2.72282 R10 2.69997 -0.00000 0.00000 -0.00000 -0.00000 2.69997 R11 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R12 2.06168 0.00000 0.00000 0.00000 0.00000 2.06168 R13 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R14 2.28059 -0.00000 0.00000 -0.00000 -0.00000 2.28059 R15 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R16 2.73545 0.00000 0.00000 0.00000 0.00000 2.73546 R17 2.85927 0.00000 0.00000 0.00000 0.00000 2.85927 R18 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R19 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06233 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R22 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R23 2.69725 0.00000 0.00000 0.00001 0.00001 2.69726 R24 2.87943 -0.00000 0.00000 0.00000 0.00000 2.87943 R25 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R26 2.07021 -0.00000 0.00000 -0.00000 -0.00000 2.07021 R27 2.69040 0.00000 0.00000 0.00000 0.00000 2.69040 R28 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 R29 2.05895 0.00000 0.00000 0.00000 0.00000 2.05895 A1 1.97069 0.00000 0.00000 0.00000 0.00000 1.97069 A2 1.93393 -0.00000 0.00000 -0.00001 -0.00001 1.93391 A3 1.93734 -0.00000 0.00000 0.00001 0.00001 1.93735 A4 1.88034 -0.00000 0.00000 -0.00001 -0.00001 1.88032 A5 1.88256 0.00000 0.00000 0.00002 0.00002 1.88258 A6 1.85402 0.00000 0.00000 -0.00000 -0.00000 1.85402 A7 1.98406 0.00000 0.00000 0.00000 0.00000 1.98406 A8 1.92110 -0.00000 0.00000 -0.00001 -0.00001 1.92109 A9 1.91840 0.00000 0.00000 0.00001 0.00001 1.91840 A10 1.88898 -0.00000 0.00000 -0.00000 -0.00000 1.88897 A11 1.88842 0.00000 0.00000 0.00001 0.00001 1.88842 A12 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A13 1.95202 -0.00000 0.00000 0.00000 0.00000 1.95203 A14 1.93149 -0.00000 0.00000 -0.00000 -0.00000 1.93149 A15 1.89909 0.00000 0.00000 0.00001 0.00001 1.89910 A16 1.89556 0.00000 0.00000 0.00001 0.00001 1.89556 A17 1.93668 0.00000 0.00000 0.00000 0.00000 1.93668 A18 1.84628 -0.00000 0.00000 -0.00002 -0.00002 1.84626 A19 1.92614 0.00000 0.00000 0.00001 0.00001 1.92615 A20 1.92105 -0.00000 0.00000 -0.00000 -0.00000 1.92104 A21 1.92561 0.00000 0.00000 0.00001 0.00001 1.92561 A22 1.88976 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A23 1.89927 -0.00000 0.00000 -0.00000 -0.00000 1.89926 A24 1.90137 -0.00000 0.00000 -0.00000 -0.00000 1.90137 A25 2.19584 0.00000 0.00000 0.00000 0.00000 2.19585 A26 1.93479 0.00000 0.00000 0.00000 0.00000 1.93479 A27 2.15255 -0.00000 0.00000 -0.00001 -0.00001 2.15255 A28 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 A29 1.87941 0.00000 0.00000 0.00000 0.00000 1.87941 A30 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A31 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A32 1.95577 -0.00000 0.00000 -0.00000 -0.00000 1.95577 A33 1.95575 -0.00000 0.00000 0.00000 0.00000 1.95575 A34 1.88035 0.00000 0.00000 -0.00000 -0.00000 1.88035 A35 1.91389 0.00000 0.00000 0.00000 0.00000 1.91390 A36 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A37 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A40 1.89230 0.00000 0.00000 -0.00000 -0.00000 1.89230 A41 1.90522 0.00000 0.00000 0.00002 0.00002 1.90523 A42 1.80481 -0.00000 0.00000 0.00001 0.00001 1.80482 A43 1.90098 0.00000 0.00000 0.00002 0.00002 1.90100 A44 1.92224 -0.00000 0.00000 -0.00000 -0.00000 1.92223 A45 1.98074 -0.00000 0.00000 -0.00002 -0.00002 1.98072 A46 1.94644 0.00000 0.00000 -0.00000 -0.00000 1.94644 A47 1.90590 0.00000 0.00000 -0.00000 -0.00000 1.90590 A48 1.78911 -0.00000 0.00000 -0.00000 -0.00000 1.78911 A49 1.95014 0.00000 0.00000 -0.00001 -0.00001 1.95013 A50 1.98856 -0.00000 0.00000 -0.00001 -0.00001 1.98855 A51 1.93735 0.00000 0.00000 0.00000 0.00000 1.93735 A52 1.88961 0.00000 0.00000 0.00001 0.00001 1.88962 A53 1.90583 -0.00000 0.00000 -0.00000 -0.00000 1.90583 A54 1.87099 0.00000 0.00000 0.00001 0.00001 1.87100 D1 -3.13522 0.00000 0.00000 -0.00000 -0.00000 -3.13523 D2 1.02574 0.00000 0.00000 0.00001 0.00001 1.02575 D3 -1.01572 0.00000 0.00000 0.00001 0.00001 -1.01571 D4 -1.02414 -0.00000 0.00000 -0.00003 -0.00003 -1.02416 D5 3.13683 -0.00000 0.00000 -0.00002 -0.00002 3.13681 D6 1.09537 -0.00000 0.00000 -0.00001 -0.00001 1.09536 D7 1.03153 -0.00000 0.00000 -0.00003 -0.00003 1.03149 D8 -1.09070 -0.00000 0.00000 -0.00002 -0.00002 -1.09072 D9 -3.13215 -0.00000 0.00000 -0.00002 -0.00002 -3.13217 D10 0.00232 0.00000 0.00000 0.00023 0.00023 0.00255 D11 -3.13928 0.00000 0.00000 0.00018 0.00018 -3.13909 D12 -2.13897 0.00000 0.00000 0.00025 0.00025 -2.13871 D13 1.00262 0.00000 0.00000 0.00021 0.00021 1.00283 D14 2.14952 0.00000 0.00000 0.00025 0.00025 2.14977 D15 -0.99208 0.00000 0.00000 0.00020 0.00020 -0.99187 D16 3.09125 0.00000 0.00000 0.00005 0.00005 3.09130 D17 0.97524 -0.00000 0.00000 0.00004 0.00004 0.97528 D18 -1.04627 0.00000 0.00000 0.00006 0.00006 -1.04621 D19 -1.05194 0.00000 0.00000 0.00004 0.00004 -1.05190 D20 3.11524 -0.00000 0.00000 0.00003 0.00003 3.11527 D21 1.09373 0.00000 0.00000 0.00005 0.00005 1.09378 D22 0.95511 0.00000 0.00000 0.00004 0.00004 0.95514 D23 -1.16090 -0.00000 0.00000 0.00003 0.00003 -1.16087 D24 3.10078 0.00000 0.00000 0.00005 0.00005 3.10083 D25 3.08207 0.00000 0.00000 -0.00002 -0.00002 3.08204 D26 -1.11633 0.00000 0.00000 -0.00003 -0.00003 -1.11635 D27 0.98254 0.00000 0.00000 -0.00003 -0.00003 0.98251 D28 -1.06446 0.00000 0.00000 -0.00002 -0.00002 -1.06448 D29 1.02033 0.00000 0.00000 -0.00002 -0.00002 1.02031 D30 3.11920 0.00000 0.00000 -0.00002 -0.00002 3.11918 D31 0.95789 -0.00000 0.00000 -0.00004 -0.00004 0.95785 D32 3.04268 -0.00000 0.00000 -0.00004 -0.00004 3.04264 D33 -1.14164 -0.00000 0.00000 -0.00004 -0.00004 -1.14168 D34 -2.11524 -0.00000 0.00000 -0.00010 -0.00010 -2.11534 D35 2.01888 -0.00000 0.00000 -0.00011 -0.00011 2.01877 D36 -0.06111 -0.00000 0.00000 -0.00010 -0.00010 -0.06121 D37 2.50470 0.00000 0.00000 0.00005 0.00005 2.50475 D38 -1.62362 0.00000 0.00000 0.00006 0.00006 -1.62356 D39 0.42899 0.00000 0.00000 0.00006 0.00006 0.42905 D40 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D41 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D42 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D43 -1.02015 -0.00000 0.00000 -0.00002 -0.00002 -1.02017 D44 1.02022 -0.00000 0.00000 -0.00002 -0.00002 1.02020 D45 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D46 -1.05369 -0.00000 0.00000 -0.00000 -0.00000 -1.05369 D47 1.05365 -0.00000 0.00000 -0.00001 -0.00001 1.05364 D48 1.05814 -0.00000 0.00000 -0.00000 -0.00000 1.05814 D49 -3.13713 0.00000 0.00000 -0.00000 -0.00000 -3.13713 D50 -1.02979 -0.00000 0.00000 -0.00000 -0.00000 -1.02979 D51 -1.05813 0.00000 0.00000 -0.00000 -0.00000 -1.05813 D52 1.02979 0.00000 0.00000 0.00000 0.00000 1.02979 D53 3.13713 0.00000 0.00000 -0.00000 -0.00000 3.13713 D54 -0.29815 0.00000 0.00000 0.00010 0.00010 -0.29805 D55 -2.40975 0.00000 0.00000 0.00011 0.00011 -2.40964 D56 1.78372 0.00000 0.00000 0.00011 0.00011 1.78382 D57 0.54473 -0.00000 0.00000 -0.00007 -0.00007 0.54465 D58 -1.53089 -0.00000 0.00000 -0.00007 -0.00007 -1.53096 D59 2.58200 -0.00000 0.00000 -0.00006 -0.00006 2.58194 D60 2.60142 -0.00000 0.00000 -0.00005 -0.00005 2.60137 D61 0.52581 0.00000 0.00000 -0.00005 -0.00005 0.52575 D62 -1.64449 0.00000 0.00000 -0.00004 -0.00004 -1.64453 D63 -1.52039 -0.00000 0.00000 -0.00007 -0.00007 -1.52046 D64 2.68718 -0.00000 0.00000 -0.00007 -0.00007 2.68711 D65 0.51689 -0.00000 0.00000 -0.00006 -0.00006 0.51682 D66 -0.60138 -0.00000 0.00000 0.00000 0.00000 -0.60138 D67 1.48319 -0.00000 0.00000 -0.00000 -0.00000 1.48319 D68 -2.70836 0.00000 0.00000 0.00000 0.00000 -2.70836 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.925741D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0 ! ! R6 R(2,28) 1.092 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.525 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4409 -DE/DX = 0.0 ! ! R10 R(3,23) 1.4288 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,6) 1.091 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2068 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3504 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4475 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0913 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4273 -DE/DX = 0.0 ! ! R24 R(21,22) 1.5237 -DE/DX = 0.0 ! ! R25 R(21,26) 1.0912 -DE/DX = 0.0 ! ! R26 R(21,27) 1.0955 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4237 -DE/DX = 0.0 ! ! R28 R(22,24) 1.0962 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.9121 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8058 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.0015 -DE/DX = 0.0 ! ! A4 A(8,1,18) 107.7353 -DE/DX = 0.0 ! ! A5 A(8,1,19) 107.8627 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.2275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6785 -DE/DX = 0.0 ! ! A8 A(1,2,28) 110.0706 -DE/DX = 0.0 ! ! A9 A(1,2,29) 109.9161 -DE/DX = 0.0 ! ! A10 A(3,2,28) 108.2303 -DE/DX = 0.0 ! ! A11 A(3,2,29) 108.1982 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.4727 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8427 -DE/DX = 0.0 ! ! A14 A(2,3,20) 110.6662 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.8101 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.6075 -DE/DX = 0.0 ! ! A17 A(4,3,23) 110.9637 -DE/DX = 0.0 ! ! A18 A(20,3,23) 105.7843 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3598 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.0679 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3292 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.275 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.82 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.9405 -DE/DX = 0.0 ! ! A25 A(1,8,9) 125.8126 -DE/DX = 0.0 ! ! A26 A(1,8,10) 110.8553 -DE/DX = 0.0 ! ! A27 A(9,8,10) 123.3322 -DE/DX = 0.0 ! ! A28 A(8,10,11) 116.2032 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.6824 -DE/DX = 0.0 ! ! A30 A(10,11,16) 108.605 -DE/DX = 0.0 ! ! A31 A(10,11,17) 108.6075 -DE/DX = 0.0 ! ! A32 A(12,11,16) 112.0574 -DE/DX = 0.0 ! ! A33 A(12,11,17) 112.056 -DE/DX = 0.0 ! ! A34 A(16,11,17) 107.7364 -DE/DX = 0.0 ! ! A35 A(11,12,13) 109.658 -DE/DX = 0.0 ! ! A36 A(11,12,14) 111.0618 -DE/DX = 0.0 ! ! A37 A(11,12,15) 111.0617 -DE/DX = 0.0 ! ! A38 A(13,12,14) 108.2745 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.275 -DE/DX = 0.0 ! ! A40 A(14,12,15) 108.421 -DE/DX = 0.0 ! ! A41 A(3,20,21) 109.1609 -DE/DX = 0.0 ! ! A42 A(20,21,22) 103.408 -DE/DX = 0.0 ! ! A43 A(20,21,26) 108.9181 -DE/DX = 0.0 ! ! A44 A(20,21,27) 110.1361 -DE/DX = 0.0 ! ! A45 A(22,21,26) 113.4881 -DE/DX = 0.0 ! ! A46 A(22,21,27) 111.5228 -DE/DX = 0.0 ! ! A47 A(26,21,27) 109.2003 -DE/DX = 0.0 ! ! A48 A(21,22,23) 102.5086 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.7346 -DE/DX = 0.0 ! ! A50 A(21,22,25) 113.9359 -DE/DX = 0.0 ! ! A51 A(23,22,24) 111.0018 -DE/DX = 0.0 ! ! A52 A(23,22,25) 108.2665 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.1962 -DE/DX = 0.0 ! ! A54 A(3,23,22) 107.1997 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6351 -DE/DX = 0.0 ! ! D2 D(8,1,2,28) 58.7705 -DE/DX = 0.0 ! ! D3 D(8,1,2,29) -58.1962 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.6787 -DE/DX = 0.0 ! ! D5 D(18,1,2,28) 179.7269 -DE/DX = 0.0 ! ! D6 D(18,1,2,29) 62.7602 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.1021 -DE/DX = 0.0 ! ! D8 D(19,1,2,28) -62.4923 -DE/DX = 0.0 ! ! D9 D(19,1,2,29) -179.459 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 0.1329 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -179.8672 -DE/DX = 0.0 ! ! D12 D(18,1,8,9) -122.5537 -DE/DX = 0.0 ! ! D13 D(18,1,8,10) 57.4461 -DE/DX = 0.0 ! ! D14 D(19,1,8,9) 123.1582 -DE/DX = 0.0 ! ! D15 D(19,1,8,10) -56.842 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.1154 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 55.8772 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) -59.9468 -DE/DX = 0.0 ! ! D19 D(28,2,3,4) -60.2716 -DE/DX = 0.0 ! ! D20 D(28,2,3,20) 178.4903 -DE/DX = 0.0 ! ! D21 D(28,2,3,23) 62.6663 -DE/DX = 0.0 ! ! D22 D(29,2,3,4) 54.7236 -DE/DX = 0.0 ! ! D23 D(29,2,3,20) -66.5145 -DE/DX = 0.0 ! ! D24 D(29,2,3,23) 177.6615 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 176.5895 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -63.9607 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 56.2954 -DE/DX = 0.0 ! ! D28 D(20,3,4,5) -60.9889 -DE/DX = 0.0 ! ! D29 D(20,3,4,6) 58.4609 -DE/DX = 0.0 ! ! D30 D(20,3,4,7) 178.717 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 54.8829 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) 174.3327 -DE/DX = 0.0 ! ! D33 D(23,3,4,7) -65.4111 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -121.1944 -DE/DX = 0.0 ! ! D35 D(4,3,20,21) 115.6733 -DE/DX = 0.0 ! ! D36 D(23,3,20,21) -3.5014 -DE/DX = 0.0 ! ! D37 D(2,3,23,22) 143.5087 -DE/DX = 0.0 ! ! D38 D(4,3,23,22) -93.0269 -DE/DX = 0.0 ! ! D39 D(20,3,23,22) 24.5794 -DE/DX = 0.0 ! ! D40 D(1,8,10,11) -180.0016 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -0.0018 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) -179.9981 -DE/DX = 0.0 ! ! D43 D(8,10,11,16) -58.4502 -DE/DX = 0.0 ! ! D44 D(8,10,11,17) 58.4543 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 179.9992 -DE/DX = 0.0 ! ! D46 D(10,11,12,14) -60.3717 -DE/DX = 0.0 ! ! D47 D(10,11,12,15) 60.3697 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 60.6269 -DE/DX = 0.0 ! ! D49 D(16,11,12,14) -179.744 -DE/DX = 0.0 ! ! D50 D(16,11,12,15) -59.0026 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) -60.6262 -DE/DX = 0.0 ! ! D52 D(17,11,12,14) 59.0029 -DE/DX = 0.0 ! ! D53 D(17,11,12,15) 179.7443 -DE/DX = 0.0 ! ! D54 D(3,20,21,22) -17.0828 -DE/DX = 0.0 ! ! D55 D(3,20,21,26) -138.0683 -DE/DX = 0.0 ! ! D56 D(3,20,21,27) 102.1994 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 31.2105 -DE/DX = 0.0 ! ! D58 D(20,21,22,24) -87.7134 -DE/DX = 0.0 ! ! D59 D(20,21,22,25) 147.9378 -DE/DX = 0.0 ! ! D60 D(26,21,22,23) 149.0505 -DE/DX = 0.0 ! ! D61 D(26,21,22,24) 30.1266 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -94.2221 -DE/DX = 0.0 ! ! D63 D(27,21,22,23) -87.112 -DE/DX = 0.0 ! ! D64 D(27,21,22,24) 153.9641 -DE/DX = 0.0 ! ! D65 D(27,21,22,25) 29.6153 -DE/DX = 0.0 ! ! D66 D(21,22,23,3) -34.4566 -DE/DX = 0.0 ! ! D67 D(24,22,23,3) 84.9806 -DE/DX = 0.0 ! ! D68 D(25,22,23,3) -155.1777 -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 1.523070 3 6 0 1.398228 0.000000 2.136222 4 6 0 1.350097 0.071235 3.658758 5 1 0 2.357013 0.009088 4.073605 6 1 0 0.907353 1.016713 3.975478 7 1 0 0.753515 -0.750597 4.058057 8 6 0 -1.391642 0.008863 -0.588210 9 8 0 -2.423069 0.017702 0.038319 10 8 0 -1.343197 0.005630 -1.937715 11 6 0 -2.618179 0.013400 -2.623085 12 6 0 -2.340461 0.008165 -4.110430 13 1 0 -3.284229 0.013810 -4.660510 14 1 0 -1.767040 0.888807 -4.405507 15 1 0 -1.779860 -0.881959 -4.401666 16 1 0 -3.187460 -0.863249 -2.309376 17 1 0 -3.174703 0.899562 -2.313223 18 1 0 0.531217 0.872967 -0.388298 19 1 0 0.523831 -0.875331 -0.391610 20 8 0 2.167647 1.116041 1.647844 21 6 0 3.344103 0.627915 1.003687 22 6 0 3.454713 -0.805360 1.508892 23 8 0 2.092138 -1.170634 1.700937 24 1 0 4.013074 -0.861906 2.450505 25 1 0 3.894987 -1.494952 0.789351 26 1 0 4.189825 1.255916 1.288467 27 1 0 3.220167 0.662147 -0.084250 28 1 0 -0.537354 -0.873649 1.897818 29 1 0 -0.535377 0.875751 1.894960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523070 0.000000 3 C 2.553132 1.526760 0.000000 4 C 3.900557 2.527647 1.524961 0.000000 5 H 4.706363 3.472869 2.161667 1.090798 0.000000 6 H 4.202549 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749062 2.161597 1.091218 1.774421 8 C 1.510873 2.528685 3.899485 5.055469 5.982051 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712309 4.910438 6.211171 7.058862 11 C 3.706159 4.903635 6.227576 7.430485 8.342554 12 C 4.730059 6.100340 7.280008 8.601423 9.436350 13 H 5.701465 7.001644 8.253554 9.523156 10.397519 14 H 4.829172 6.249834 7.321415 8.684315 9.469797 15 H 4.829122 6.248860 7.322709 8.699175 9.473009 16 H 4.029680 5.058927 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443482 7.538202 8.496140 18 H 1.093178 2.167392 2.808377 4.206186 4.897795 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440856 2.409104 2.673111 21 C 3.547491 3.441956 2.337380 3.366802 3.283549 22 C 3.854919 3.547372 2.295926 3.133648 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780441 4.208061 2.771114 3.069539 2.477019 25 H 4.246043 4.236054 3.206673 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288618 3.659425 2.947608 4.225689 4.296426 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704300 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396668 1.350377 2.251883 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638522 4.490605 4.777092 3.343843 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575650 2.655098 16 H 7.733120 7.489204 2.635897 2.621458 2.072291 17 H 7.498310 7.664667 2.635966 2.621522 2.072325 18 H 4.382315 4.738718 2.117552 3.105042 2.581936 19 H 4.774765 4.457337 2.118841 3.109110 2.579210 20 O 2.648790 3.360541 4.346760 4.987142 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114599 5.962947 23 O 3.370718 2.743057 4.332220 4.956160 5.140516 24 H 3.937036 3.636116 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539878 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685746 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519547 2.772899 2.794308 4.016693 29 H 2.535724 2.997539 2.766012 2.783298 4.012366 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091518 1.769890 0.000000 15 H 2.160508 1.091519 1.769895 1.770817 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091337 2.172671 2.511237 2.521762 3.079123 18 H 3.956238 4.780030 5.792027 4.628196 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624672 20 O 6.508516 7.396496 8.410303 7.223327 7.494757 21 C 7.005706 7.671542 8.740426 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069512 7.895652 23 O 6.502783 7.403343 8.412861 7.511538 7.233081 24 H 8.395296 9.174438 10.226634 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045335 7.715330 26 H 7.949402 8.564438 9.632997 8.248657 8.519698 27 H 6.399440 6.896260 7.979327 6.602792 6.784144 28 H 5.055220 6.334654 7.165513 6.659601 6.420856 29 H 5.049202 6.330541 7.160539 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531396 4.176108 0.000000 19 H 4.177518 4.530121 1.748317 0.000000 20 O 6.946535 6.654143 2.623521 3.290450 0.000000 21 C 7.474041 7.319188 3.148016 3.487197 1.427324 22 C 7.661657 7.839928 3.868196 3.493833 2.316814 23 O 6.637112 6.938213 3.313258 2.631642 2.288537 24 H 8.631579 8.801137 4.815799 4.500290 2.821726 25 H 7.756431 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952389 6.776359 2.714285 3.119060 2.077009 28 H 4.972288 5.275675 3.069013 2.523410 3.367252 29 H 5.266319 4.967435 2.520098 3.068650 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523728 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096175 2.084985 0.000000 25 H 2.203629 1.089550 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422137 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610897 29 H 3.988252 4.346952 3.336041 4.900662 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 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 -0.397734 0.011272 -0.004154 2 6 0 0.688279 1.079121 -0.000241 3 6 0 2.105725 0.512176 -0.020657 4 6 0 3.156960 1.614892 -0.087214 5 1 0 4.159244 1.187081 -0.039846 6 1 0 3.063710 2.164901 -1.024795 7 1 0 3.030994 2.309471 0.744922 8 6 0 -1.792860 0.591124 0.007361 9 8 0 -2.069292 1.765842 0.016355 10 8 0 -2.721121 -0.389615 0.006364 11 6 0 -4.103730 0.038932 0.016887 12 6 0 -4.969525 -1.201931 0.013932 13 1 0 -6.023446 -0.914689 0.021718 14 1 0 -4.786022 -1.806160 -0.876375 15 1 0 -4.775988 -1.817375 0.894378 16 1 0 -4.271082 0.653325 0.903185 17 1 0 -4.281091 0.664477 -0.859613 18 1 0 -0.310219 -0.628327 -0.886363 19 1 0 -0.301682 -0.648139 0.861821 20 8 0 2.286638 -0.364248 -1.149912 21 6 0 2.656583 -1.660959 -0.682007 22 6 0 3.107539 -1.404263 0.750645 23 8 0 2.292586 -0.302954 1.137796 24 1 0 4.170914 -1.142890 0.800821 25 1 0 2.909476 -2.231605 1.431376 26 1 0 3.446770 -2.056060 -1.322498 27 1 0 1.793636 -2.334926 -0.717080 28 1 0 0.586806 1.713587 0.882711 29 1 0 0.570068 1.732943 -0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290730 0.3286535 0.2980335 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 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 O,8,B9,1,A8,2,D7,0 C,10,B10,8,A9,1,D8,0 C,11,B11,10,A10,8,D9,0 H,12,B12,11,A11,10,D10,0 H,12,B13,11,A12,10,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,8,D13,0 H,11,B16,10,A15,8,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 O,3,B19,4,A18,5,D17,0 C,20,B20,3,A19,4,D18,0 C,21,B21,20,A20,3,D19,0 O,3,B22,4,A21,5,D20,0 H,22,B23,23,A22,3,D21,0 H,22,B24,23,A23,3,D22,0 H,21,B25,22,A24,23,D23,0 H,21,B26,22,A25,23,D24,0 H,2,B27,1,A26,8,D25,0 H,2,B28,1,A27,8,D26,0 Variables: B1=1.52306961 B2=1.52676017 B3=1.52496145 B4=1.0907975 B5=1.09099202 B6=1.09121847 B7=1.51087309 B8=1.20683798 B9=1.35037716 B10=1.44753961 B11=1.51306005 B12=1.09239098 B13=1.09151848 B14=1.09151869 B15=1.09133386 B16=1.09133667 B17=1.09317815 B18=1.09268548 B19=1.44085579 B20=1.427324 B21=1.52372763 B22=1.42876426 B23=1.09617511 B24=1.08954965 B25=1.0912053 B26=1.09550863 B27=1.09199272 B28=1.09172816 A1=113.6784518 A2=111.8427059 A3=110.3598071 A4=110.0679104 A5=110.3291948 A6=112.9120869 A7=125.8125559 A8=110.8552745 A9=116.2031523 A10=107.682404 A11=109.658016 A12=111.0618405 A13=111.0616993 A14=108.6049568 A15=108.6075005 A16=110.8057625 A17=111.0014838 A18=108.6074747 A19=109.1609397 A20=103.4080108 A21=110.9636513 A22=111.0017905 A23=108.2665317 A24=113.4880529 A25=111.5228193 A26=110.070642 A27=109.9160949 D1=177.1153506 D2=176.5894776 D3=-63.96072009 D4=56.29543446 D5=-179.6351188 D6=0.13291799 D7=-179.8672446 D8=179.9983662 D9=-179.9981064 D10=179.9992217 D11=-60.37172772 D12=60.36967459 D13=-58.45021757 D14=58.4542545 D15=-58.67871268 D16=59.10211816 D17=-60.98893031 D18=115.6732817 D19=-17.08275 D20=54.88292281 D21=84.98064007 D22=-155.1776526 D23=149.0505258 D24=-87.11200878 D25=58.77048774 D26=-58.19624649 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\15-Apr -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=358\\C9H16O4 ethy l levulinate acetal\\0,1\C,0.,0.,0.\C,0.,0.,1.523069609\C,1.3982278713 ,0.,2.1362216516\C,1.3500970673,0.071234675,3.6587578525\H,2.357012514 7,0.0090878569,4.0736051131\H,0.9073525316,1.0167129185,3.9754781729\H ,0.7535145645,-0.7505967999,4.0580573476\C,-1.3916419641,0.0088626223, -0.5882104995\O,-2.4230685027,0.0177016386,0.0383189008\O,-1.343197257 ,0.0056301918,-1.9377145288\C,-2.6181788568,0.0134002257,-2.6230848359 \C,-2.3404611881,0.0081654082,-4.1104301869\H,-3.2842291812,0.01381043 63,-4.6605103362\H,-1.7670398934,0.8888073948,-4.4055069571\H,-1.77986 03062,-0.8819589728,-4.4016659742\H,-3.187460468,-0.8632494936,-2.3093 758737\H,-3.1747027289,0.8995618341,-2.3132227629\H,0.5312167768,0.872 9673035,-0.388297952\H,0.5238308833,-0.8753310617,-0.3916098721\O,2.16 76470443,1.1160406128,1.647843844\C,3.3441034616,0.6279154203,1.003687 1051\C,3.4547125218,-0.8053603009,1.508892257\O,2.0921377452,-1.170633 7664,1.7009367172\H,4.0130736762,-0.8619062198,2.4505053663\H,3.894987 1628,-1.4949521098,0.7893508693\H,4.1898247722,1.2559163374,1.28846654 32\H,3.2201668233,0.6621469614,-0.0842499646\H,-0.5373544096,-0.873648 6683,1.8978179941\H,-0.5353765874,0.8757510434,1.8949598971\\Version=E S64L-G16RevC.01\State=1-A\HF=-653.7036707\RMSD=3.284e-09\RMSF=1.626e-0 6\Dipole=0.8640253,-0.0649725,-0.5513112\Quadrupole=1.4400157,-4.48538 18,3.0453661,-0.5838928,5.302516,-0.1543447\PG=C01 [X(C9H16O4)]\\@ The archive entry for this job was punched. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 22 minutes 24.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 24.8 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 19:28:48 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-1704971/379812/Gau-2665680.chk" ------------------------------- C9H16O4 ethyl levulinate acetal ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.523069609 C,0,1.3982278713,0.,2.1362216516 C,0,1.3500970673,0.071234675,3.6587578525 H,0,2.3570125147,0.0090878569,4.0736051131 H,0,0.9073525316,1.0167129185,3.9754781729 H,0,0.7535145645,-0.7505967999,4.0580573476 C,0,-1.3916419641,0.0088626223,-0.5882104995 O,0,-2.4230685027,0.0177016386,0.0383189008 O,0,-1.343197257,0.0056301918,-1.9377145288 C,0,-2.6181788568,0.0134002257,-2.6230848359 C,0,-2.3404611881,0.0081654082,-4.1104301869 H,0,-3.2842291812,0.0138104363,-4.6605103362 H,0,-1.7670398934,0.8888073948,-4.4055069571 H,0,-1.7798603062,-0.8819589728,-4.4016659742 H,0,-3.187460468,-0.8632494936,-2.3093758737 H,0,-3.1747027289,0.8995618341,-2.3132227629 H,0,0.5312167768,0.8729673035,-0.388297952 H,0,0.5238308833,-0.8753310617,-0.3916098721 O,0,2.1676470443,1.1160406128,1.647843844 C,0,3.3441034616,0.6279154203,1.0036871051 C,0,3.4547125218,-0.8053603009,1.508892257 O,0,2.0921377452,-1.1706337664,1.7009367172 H,0,4.0130736762,-0.8619062198,2.4505053663 H,0,3.8949871628,-1.4949521098,0.7893508693 H,0,4.1898247722,1.2559163374,1.2884665432 H,0,3.2201668233,0.6621469614,-0.0842499646 H,0,-0.5373544096,-0.8736486683,1.8978179941 H,0,-0.5353765874,0.8757510434,1.8949598971 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5268 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.092 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.525 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.4409 calculate D2E/DX2 analytically ! ! R10 R(3,23) 1.4288 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.091 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.2068 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.3504 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4475 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5131 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.0913 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.0913 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0924 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0915 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0915 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4273 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.5237 calculate D2E/DX2 analytically ! ! R25 R(21,26) 1.0912 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.0955 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.4237 calculate D2E/DX2 analytically ! ! R28 R(22,24) 1.0962 calculate D2E/DX2 analytically ! ! R29 R(22,25) 1.0895 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 112.9121 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.8058 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.0015 calculate D2E/DX2 analytically ! ! A4 A(8,1,18) 107.7353 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 107.8627 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.2275 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6785 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 110.0706 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 109.9161 calculate D2E/DX2 analytically ! ! A10 A(3,2,28) 108.2303 calculate D2E/DX2 analytically ! ! A11 A(3,2,29) 108.1982 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 106.4727 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8427 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 110.6662 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 108.8101 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 108.6075 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 110.9637 calculate D2E/DX2 analytically ! ! A18 A(20,3,23) 105.7843 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.3598 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.0679 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.3292 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.275 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.82 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.9405 calculate D2E/DX2 analytically ! ! A25 A(1,8,9) 125.8126 calculate D2E/DX2 analytically ! ! A26 A(1,8,10) 110.8553 calculate D2E/DX2 analytically ! ! A27 A(9,8,10) 123.3322 calculate D2E/DX2 analytically ! ! A28 A(8,10,11) 116.2032 calculate D2E/DX2 analytically ! ! A29 A(10,11,12) 107.6824 calculate D2E/DX2 analytically ! ! A30 A(10,11,16) 108.605 calculate D2E/DX2 analytically ! ! A31 A(10,11,17) 108.6075 calculate D2E/DX2 analytically ! ! A32 A(12,11,16) 112.0574 calculate D2E/DX2 analytically ! ! A33 A(12,11,17) 112.056 calculate D2E/DX2 analytically ! ! A34 A(16,11,17) 107.7364 calculate D2E/DX2 analytically ! ! A35 A(11,12,13) 109.658 calculate D2E/DX2 analytically ! ! A36 A(11,12,14) 111.0618 calculate D2E/DX2 analytically ! ! A37 A(11,12,15) 111.0617 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 108.2745 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 108.275 calculate D2E/DX2 analytically ! ! A40 A(14,12,15) 108.421 calculate D2E/DX2 analytically ! ! A41 A(3,20,21) 109.1609 calculate D2E/DX2 analytically ! ! A42 A(20,21,22) 103.408 calculate D2E/DX2 analytically ! ! A43 A(20,21,26) 108.9181 calculate D2E/DX2 analytically ! ! A44 A(20,21,27) 110.1361 calculate D2E/DX2 analytically ! ! A45 A(22,21,26) 113.4881 calculate D2E/DX2 analytically ! ! A46 A(22,21,27) 111.5228 calculate D2E/DX2 analytically ! ! A47 A(26,21,27) 109.2003 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 102.5086 calculate D2E/DX2 analytically ! ! A49 A(21,22,24) 111.7346 calculate D2E/DX2 analytically ! ! A50 A(21,22,25) 113.9359 calculate D2E/DX2 analytically ! ! A51 A(23,22,24) 111.0018 calculate D2E/DX2 analytically ! ! A52 A(23,22,25) 108.2665 calculate D2E/DX2 analytically ! ! A53 A(24,22,25) 109.1962 calculate D2E/DX2 analytically ! ! A54 A(3,23,22) 107.1997 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -179.6351 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,28) 58.7705 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,29) -58.1962 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -58.6787 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,28) 179.7269 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,29) 62.7602 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 59.1021 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,28) -62.4923 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,29) -179.459 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 0.1329 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -179.8672 calculate D2E/DX2 analytically ! ! D12 D(18,1,8,9) -122.5537 calculate D2E/DX2 analytically ! ! D13 D(18,1,8,10) 57.4461 calculate D2E/DX2 analytically ! ! D14 D(19,1,8,9) 123.1582 calculate D2E/DX2 analytically ! ! D15 D(19,1,8,10) -56.842 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 177.1154 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,20) 55.8772 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,23) -59.9468 calculate D2E/DX2 analytically ! ! D19 D(28,2,3,4) -60.2716 calculate D2E/DX2 analytically ! ! D20 D(28,2,3,20) 178.4903 calculate D2E/DX2 analytically ! ! D21 D(28,2,3,23) 62.6663 calculate D2E/DX2 analytically ! ! D22 D(29,2,3,4) 54.7236 calculate D2E/DX2 analytically ! ! D23 D(29,2,3,20) -66.5145 calculate D2E/DX2 analytically ! ! D24 D(29,2,3,23) 177.6615 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 176.5895 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,6) -63.9607 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,7) 56.2954 calculate D2E/DX2 analytically ! ! D28 D(20,3,4,5) -60.9889 calculate D2E/DX2 analytically ! ! D29 D(20,3,4,6) 58.4609 calculate D2E/DX2 analytically ! ! D30 D(20,3,4,7) 178.717 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,5) 54.8829 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,6) 174.3327 calculate D2E/DX2 analytically ! ! D33 D(23,3,4,7) -65.4111 calculate D2E/DX2 analytically ! ! D34 D(2,3,20,21) -121.1944 calculate D2E/DX2 analytically ! ! D35 D(4,3,20,21) 115.6733 calculate D2E/DX2 analytically ! ! D36 D(23,3,20,21) -3.5014 calculate D2E/DX2 analytically ! ! D37 D(2,3,23,22) 143.5087 calculate D2E/DX2 analytically ! ! D38 D(4,3,23,22) -93.0269 calculate D2E/DX2 analytically ! ! D39 D(20,3,23,22) 24.5794 calculate D2E/DX2 analytically ! ! D40 D(1,8,10,11) 179.9984 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -0.0018 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,12) -179.9981 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,16) -58.4502 calculate D2E/DX2 analytically ! ! D44 D(8,10,11,17) 58.4543 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) 179.9992 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,14) -60.3717 calculate D2E/DX2 analytically ! ! D47 D(10,11,12,15) 60.3697 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,13) 60.6269 calculate D2E/DX2 analytically ! ! D49 D(16,11,12,14) -179.744 calculate D2E/DX2 analytically ! ! D50 D(16,11,12,15) -59.0026 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,13) -60.6262 calculate D2E/DX2 analytically ! ! D52 D(17,11,12,14) 59.0029 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,15) 179.7443 calculate D2E/DX2 analytically ! ! D54 D(3,20,21,22) -17.0828 calculate D2E/DX2 analytically ! ! D55 D(3,20,21,26) -138.0683 calculate D2E/DX2 analytically ! ! D56 D(3,20,21,27) 102.1994 calculate D2E/DX2 analytically ! ! D57 D(20,21,22,23) 31.2105 calculate D2E/DX2 analytically ! ! D58 D(20,21,22,24) -87.7134 calculate D2E/DX2 analytically ! ! D59 D(20,21,22,25) 147.9378 calculate D2E/DX2 analytically ! ! D60 D(26,21,22,23) 149.0505 calculate D2E/DX2 analytically ! ! D61 D(26,21,22,24) 30.1266 calculate D2E/DX2 analytically ! ! D62 D(26,21,22,25) -94.2221 calculate D2E/DX2 analytically ! ! D63 D(27,21,22,23) -87.112 calculate D2E/DX2 analytically ! ! D64 D(27,21,22,24) 153.9641 calculate D2E/DX2 analytically ! ! D65 D(27,21,22,25) 29.6153 calculate D2E/DX2 analytically ! ! D66 D(21,22,23,3) -34.4566 calculate D2E/DX2 analytically ! ! D67 D(24,22,23,3) 84.9806 calculate D2E/DX2 analytically ! ! D68 D(25,22,23,3) -155.1777 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 1.523070 3 6 0 1.398228 0.000000 2.136222 4 6 0 1.350097 0.071235 3.658758 5 1 0 2.357013 0.009088 4.073605 6 1 0 0.907353 1.016713 3.975478 7 1 0 0.753515 -0.750597 4.058057 8 6 0 -1.391642 0.008863 -0.588210 9 8 0 -2.423069 0.017702 0.038319 10 8 0 -1.343197 0.005630 -1.937715 11 6 0 -2.618179 0.013400 -2.623085 12 6 0 -2.340461 0.008165 -4.110430 13 1 0 -3.284229 0.013810 -4.660510 14 1 0 -1.767040 0.888807 -4.405507 15 1 0 -1.779860 -0.881959 -4.401666 16 1 0 -3.187460 -0.863249 -2.309376 17 1 0 -3.174703 0.899562 -2.313223 18 1 0 0.531217 0.872967 -0.388298 19 1 0 0.523831 -0.875331 -0.391610 20 8 0 2.167647 1.116041 1.647844 21 6 0 3.344103 0.627915 1.003687 22 6 0 3.454713 -0.805360 1.508892 23 8 0 2.092138 -1.170634 1.700937 24 1 0 4.013074 -0.861906 2.450505 25 1 0 3.894987 -1.494952 0.789351 26 1 0 4.189825 1.255916 1.288467 27 1 0 3.220167 0.662147 -0.084250 28 1 0 -0.537354 -0.873649 1.897818 29 1 0 -0.535377 0.875751 1.894960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523070 0.000000 3 C 2.553132 1.526760 0.000000 4 C 3.900557 2.527647 1.524961 0.000000 5 H 4.706363 3.472869 2.161667 1.090798 0.000000 6 H 4.202549 2.805584 2.158131 1.090992 1.768177 7 H 4.195117 2.749062 2.161597 1.091218 1.774421 8 C 1.510873 2.528685 3.899485 5.055469 5.982051 9 O 2.423436 2.841841 4.359337 5.229457 6.255620 10 O 2.357742 3.712309 4.910438 6.211171 7.058862 11 C 3.706159 4.903635 6.227576 7.430485 8.342554 12 C 4.730059 6.100340 7.280008 8.601423 9.436350 13 H 5.701465 7.001644 8.253554 9.523156 10.397519 14 H 4.829172 6.249834 7.321415 8.684315 9.469797 15 H 4.829122 6.248860 7.322709 8.699175 9.473009 16 H 4.029680 5.058927 6.444926 7.555217 8.499682 17 H 4.029758 5.060147 6.443482 7.538202 8.496140 18 H 1.093178 2.167392 2.808377 4.206186 4.897795 19 H 1.092685 2.169470 2.814375 4.240776 4.907229 20 O 2.942725 2.441272 1.440856 2.409104 2.673111 21 C 3.547491 3.441956 2.337380 3.366802 3.283549 22 C 3.854919 3.547372 2.295926 3.133648 2.906204 23 O 2.939491 2.403968 1.428764 2.434322 2.662979 24 H 4.780441 4.208061 2.771114 3.069539 2.477019 25 H 4.246043 4.236054 3.206673 4.142813 3.926045 26 H 4.559836 4.380296 3.176323 3.884045 3.559604 27 H 3.288618 3.659425 2.947608 4.225689 4.296426 28 H 2.157249 1.091993 2.136955 2.748852 3.727014 29 H 2.155097 1.091728 2.136346 2.704300 3.723374 6 7 8 9 10 6 H 0.000000 7 H 1.775914 0.000000 8 C 5.208492 5.173614 0.000000 9 O 5.252709 5.180662 1.206838 0.000000 10 O 6.407270 6.396668 1.350377 2.251883 0.000000 11 C 7.548314 7.522611 2.375948 2.668549 1.447540 12 C 8.771965 8.767702 3.647779 4.149582 2.390656 13 H 9.651708 9.638522 4.490605 4.777092 3.343843 14 H 8.798275 8.981802 3.935350 4.575673 2.655117 15 H 9.000145 8.831883 3.935317 4.575650 2.655098 16 H 7.733120 7.489204 2.635897 2.621458 2.072291 17 H 7.498310 7.664667 2.635966 2.621522 2.072325 18 H 4.382315 4.738718 2.117552 3.105042 2.581936 19 H 4.774765 4.457337 2.118841 3.109110 2.579210 20 O 2.648790 3.360541 4.346760 4.987142 5.139579 21 C 3.862701 4.235637 5.034347 5.879164 5.568651 22 C 3.986608 3.714527 5.343028 6.114599 5.962947 23 O 3.370718 2.743057 4.332220 4.956160 5.140516 24 H 3.937036 3.636116 6.261229 6.929378 6.978448 25 H 5.038435 4.594274 5.666355 6.539878 6.093210 26 H 4.248750 4.848191 6.019122 6.842982 6.525779 27 H 4.685746 5.023836 4.685033 5.681236 4.968967 28 H 3.158689 2.519547 2.772899 2.794308 4.016693 29 H 2.535724 2.997539 2.766012 2.783298 4.012366 11 12 13 14 15 11 C 0.000000 12 C 1.513060 0.000000 13 H 2.143531 1.092391 0.000000 14 H 2.160510 1.091518 1.769890 0.000000 15 H 2.160508 1.091519 1.769895 1.770817 0.000000 16 H 1.091334 2.172687 2.511261 3.079134 2.521778 17 H 1.091337 2.172671 2.511237 2.521762 3.079123 18 H 3.956238 4.780030 5.792027 4.628196 4.952572 19 H 3.954940 4.776438 5.789249 4.946882 4.624672 20 O 6.508516 7.396496 8.410303 7.223327 7.494757 21 C 7.005706 7.671542 8.740426 7.446558 7.599511 22 C 7.390779 8.113116 9.173108 8.069512 7.895652 23 O 6.502783 7.403343 8.412861 7.511538 7.233081 24 H 8.395296 9.174438 10.226634 9.136718 8.972778 25 H 7.506076 8.071433 9.138846 8.045335 7.715330 26 H 7.949402 8.564438 9.632997 8.248657 8.519698 27 H 6.399440 6.896260 7.979327 6.602792 6.784144 28 H 5.055220 6.334654 7.165513 6.659601 6.420856 29 H 5.049202 6.330541 7.160539 6.419739 6.654756 16 17 18 19 20 16 H 0.000000 17 H 1.762862 0.000000 18 H 4.531396 4.176108 0.000000 19 H 4.177518 4.530121 1.748317 0.000000 20 O 6.946535 6.654143 2.623521 3.290450 0.000000 21 C 7.474041 7.319188 3.148016 3.487197 1.427324 22 C 7.661657 7.839928 3.868196 3.493833 2.316814 23 O 6.637112 6.938213 3.313258 2.631642 2.288537 24 H 8.631579 8.801137 4.815799 4.500290 2.821726 25 H 7.756431 8.083327 4.278884 3.625368 3.246228 26 H 8.477008 8.205816 4.042722 4.561182 2.058621 27 H 6.952389 6.776359 2.714285 3.119060 2.077009 28 H 4.972288 5.275675 3.069013 2.523410 3.367252 29 H 5.266319 4.967435 2.520098 3.068650 2.724911 21 22 23 24 25 21 C 0.000000 22 C 1.523728 0.000000 23 O 2.299642 1.423698 0.000000 24 H 2.181828 1.096175 2.084985 0.000000 25 H 2.203629 1.089550 2.046078 1.781608 0.000000 26 H 1.091205 2.199509 3.233971 2.422137 2.811285 27 H 1.095509 2.178690 2.796145 3.062095 2.423146 28 H 4.256745 4.011549 2.653524 4.583884 4.610897 29 H 3.988252 4.346952 3.336041 4.900662 5.144971 26 27 28 29 26 H 0.000000 27 H 1.782456 0.000000 28 H 5.220400 4.517325 0.000000 29 H 4.779110 4.250530 1.749403 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 -0.397734 0.011272 -0.004154 2 6 0 0.688279 1.079121 -0.000241 3 6 0 2.105725 0.512176 -0.020657 4 6 0 3.156960 1.614892 -0.087214 5 1 0 4.159244 1.187081 -0.039846 6 1 0 3.063710 2.164901 -1.024795 7 1 0 3.030994 2.309471 0.744922 8 6 0 -1.792860 0.591124 0.007361 9 8 0 -2.069292 1.765842 0.016355 10 8 0 -2.721121 -0.389615 0.006364 11 6 0 -4.103730 0.038932 0.016887 12 6 0 -4.969525 -1.201931 0.013932 13 1 0 -6.023446 -0.914689 0.021718 14 1 0 -4.786022 -1.806160 -0.876375 15 1 0 -4.775988 -1.817375 0.894378 16 1 0 -4.271082 0.653325 0.903185 17 1 0 -4.281091 0.664477 -0.859613 18 1 0 -0.310219 -0.628327 -0.886363 19 1 0 -0.301682 -0.648139 0.861821 20 8 0 2.286638 -0.364248 -1.149912 21 6 0 2.656583 -1.660959 -0.682007 22 6 0 3.107539 -1.404263 0.750645 23 8 0 2.292586 -0.302954 1.137796 24 1 0 4.170914 -1.142890 0.800821 25 1 0 2.909476 -2.231605 1.431376 26 1 0 3.446770 -2.056060 -1.322498 27 1 0 1.793636 -2.334926 -0.717080 28 1 0 0.586806 1.713587 0.882711 29 1 0 0.570068 1.732943 -0.866505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7290730 0.3286535 0.2980335 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 851.2864040122 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= 2.58D-06 NBF= 447 NBsUse= 447 1.00D-06 EigRej= -1.00D+00 NBFU= 447 Initial guess from the checkpoint file: "/scratch/webmo-1704971/379812/Gau-2665680.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) = -653.703670692 A.U. after 1 cycles NFock= 1 Conv=0.23D-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 0.11163785D+03 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=5066122370. 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= 8.42D+01 2.65D+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= 2.73D+01 2.05D+00. 87 vectors produced by pass 2 Test12= 2.24D-14 1.11D-09 XBig12= 5.13D-01 6.67D-02. 87 vectors produced by pass 3 Test12= 2.24D-14 1.11D-09 XBig12= 2.05D-03 5.97D-03. 87 vectors produced by pass 4 Test12= 2.24D-14 1.11D-09 XBig12= 6.04D-06 3.58D-04. 71 vectors produced by pass 5 Test12= 2.24D-14 1.11D-09 XBig12= 9.36D-09 9.54D-06. 15 vectors produced by pass 6 Test12= 2.24D-14 1.11D-09 XBig12= 1.02D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 2.24D-14 1.11D-09 XBig12= 1.01D-14 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 524 with 90 vectors. Isotropic polarizability for W= 0.000000 121.11 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 -- -19.16531 -19.13846 -19.13293 -19.10915 -10.29768 Alpha occ. eigenvalues -- -10.27951 -10.22913 -10.22831 -10.22733 -10.17991 Alpha occ. eigenvalues -- -10.17038 -10.17025 -10.16201 -1.10560 -1.09475 Alpha occ. eigenvalues -- -1.01975 -1.00032 -0.82040 -0.78912 -0.76008 Alpha occ. eigenvalues -- -0.71964 -0.67930 -0.64250 -0.62939 -0.58087 Alpha occ. eigenvalues -- -0.56497 -0.52670 -0.50555 -0.50144 -0.49573 Alpha occ. eigenvalues -- -0.47844 -0.47210 -0.45876 -0.43986 -0.43210 Alpha occ. eigenvalues -- -0.42226 -0.40766 -0.40427 -0.39947 -0.39571 Alpha occ. eigenvalues -- -0.37573 -0.36789 -0.36611 -0.35446 -0.35128 Alpha occ. eigenvalues -- -0.34908 -0.34465 -0.30683 -0.28212 -0.27841 Alpha occ. eigenvalues -- -0.26549 Alpha virt. eigenvalues -- 0.00040 0.00581 0.00668 0.01401 0.01966 Alpha virt. eigenvalues -- 0.02824 0.03210 0.03938 0.04226 0.04714 Alpha virt. eigenvalues -- 0.04854 0.05268 0.06388 0.06776 0.07227 Alpha virt. eigenvalues -- 0.07607 0.07872 0.08461 0.08947 0.09227 Alpha virt. eigenvalues -- 0.10087 0.10407 0.11004 0.11217 0.12466 Alpha virt. eigenvalues -- 0.13336 0.13739 0.13959 0.14237 0.14804 Alpha virt. eigenvalues -- 0.15560 0.15806 0.16191 0.16240 0.16722 Alpha virt. eigenvalues -- 0.17674 0.18293 0.18823 0.19301 0.19418 Alpha virt. eigenvalues -- 0.19749 0.20311 0.20385 0.20709 0.21146 Alpha virt. eigenvalues -- 0.21738 0.22401 0.23045 0.23536 0.24153 Alpha virt. eigenvalues -- 0.24210 0.24571 0.24937 0.25638 0.26237 Alpha virt. eigenvalues -- 0.26521 0.27003 0.28039 0.28205 0.28602 Alpha virt. eigenvalues -- 0.29293 0.29870 0.30312 0.31113 0.31442 Alpha virt. eigenvalues -- 0.32289 0.32701 0.33053 0.33292 0.34218 Alpha virt. eigenvalues -- 0.34400 0.34711 0.35527 0.36589 0.37707 Alpha virt. eigenvalues -- 0.38238 0.39080 0.39615 0.39879 0.40419 Alpha virt. eigenvalues -- 0.41682 0.44219 0.45187 0.45492 0.46273 Alpha virt. eigenvalues -- 0.46949 0.48956 0.49295 0.50406 0.50934 Alpha virt. eigenvalues -- 0.51135 0.51378 0.53577 0.53754 0.54451 Alpha virt. eigenvalues -- 0.54937 0.56142 0.56570 0.56810 0.58984 Alpha virt. eigenvalues -- 0.59671 0.60355 0.60949 0.61284 0.62113 Alpha virt. eigenvalues -- 0.62526 0.62838 0.63923 0.64958 0.65258 Alpha virt. eigenvalues -- 0.65753 0.66492 0.66915 0.67530 0.68373 Alpha virt. eigenvalues -- 0.69807 0.71050 0.72060 0.72247 0.73047 Alpha virt. eigenvalues -- 0.73612 0.73900 0.74759 0.76489 0.77371 Alpha virt. eigenvalues -- 0.78494 0.79881 0.80445 0.81449 0.82058 Alpha virt. eigenvalues -- 0.84541 0.85090 0.88047 0.90161 0.91133 Alpha virt. eigenvalues -- 0.92044 0.92345 0.92769 0.93720 0.95168 Alpha virt. eigenvalues -- 0.97042 0.98231 0.99698 1.01422 1.02509 Alpha virt. eigenvalues -- 1.03604 1.04165 1.06337 1.06930 1.08816 Alpha virt. eigenvalues -- 1.09653 1.10685 1.11303 1.11904 1.13304 Alpha virt. eigenvalues -- 1.14193 1.15884 1.15984 1.16416 1.17939 Alpha virt. eigenvalues -- 1.19769 1.20039 1.20948 1.22078 1.22785 Alpha virt. eigenvalues -- 1.23728 1.24265 1.24778 1.25592 1.27222 Alpha virt. eigenvalues -- 1.27951 1.29443 1.30173 1.30938 1.32465 Alpha virt. eigenvalues -- 1.33300 1.34095 1.36257 1.37082 1.39273 Alpha virt. eigenvalues -- 1.40689 1.41061 1.42616 1.45164 1.45570 Alpha virt. eigenvalues -- 1.47085 1.48849 1.49326 1.51274 1.53455 Alpha virt. eigenvalues -- 1.54648 1.56441 1.58174 1.59625 1.61152 Alpha virt. eigenvalues -- 1.62682 1.63219 1.70786 1.71364 1.71975 Alpha virt. eigenvalues -- 1.72685 1.74561 1.75202 1.76873 1.77295 Alpha virt. eigenvalues -- 1.79271 1.81054 1.81739 1.82982 1.84533 Alpha virt. eigenvalues -- 1.86119 1.86643 1.88959 1.90057 1.94455 Alpha virt. eigenvalues -- 1.95814 1.98403 2.00925 2.02428 2.07356 Alpha virt. eigenvalues -- 2.08227 2.09626 2.11861 2.13561 2.13650 Alpha virt. eigenvalues -- 2.15040 2.18229 2.20434 2.21148 2.21760 Alpha virt. eigenvalues -- 2.22633 2.23040 2.24321 2.25838 2.26061 Alpha virt. eigenvalues -- 2.27552 2.28628 2.29404 2.30725 2.31416 Alpha virt. eigenvalues -- 2.32042 2.33874 2.35223 2.35794 2.37620 Alpha virt. eigenvalues -- 2.38970 2.40295 2.40466 2.40761 2.43175 Alpha virt. eigenvalues -- 2.45353 2.46933 2.47380 2.48862 2.49447 Alpha virt. eigenvalues -- 2.51479 2.52629 2.55916 2.56491 2.59960 Alpha virt. eigenvalues -- 2.61809 2.66112 2.67689 2.68977 2.69868 Alpha virt. eigenvalues -- 2.71766 2.73602 2.75936 2.76966 2.79180 Alpha virt. eigenvalues -- 2.80552 2.81187 2.85892 2.87867 2.89057 Alpha virt. eigenvalues -- 2.92027 2.93068 2.94700 2.96078 2.97813 Alpha virt. eigenvalues -- 3.00915 3.11110 3.12981 3.18566 3.19053 Alpha virt. eigenvalues -- 3.21944 3.23927 3.25582 3.26860 3.28693 Alpha virt. eigenvalues -- 3.30534 3.31639 3.32236 3.33445 3.34925 Alpha virt. eigenvalues -- 3.36748 3.36863 3.37785 3.39034 3.40024 Alpha virt. eigenvalues -- 3.40919 3.41588 3.42474 3.46854 3.48603 Alpha virt. eigenvalues -- 3.49715 3.50297 3.50746 3.53848 3.54553 Alpha virt. eigenvalues -- 3.54886 3.56334 3.57072 3.58096 3.59374 Alpha virt. eigenvalues -- 3.60663 3.62102 3.64070 3.64554 3.65818 Alpha virt. eigenvalues -- 3.66406 3.68001 3.70279 3.73474 3.74628 Alpha virt. eigenvalues -- 3.76507 3.78334 3.81915 3.88096 3.92818 Alpha virt. eigenvalues -- 3.93199 3.98409 4.02128 4.03451 4.09821 Alpha virt. eigenvalues -- 4.14873 4.18254 4.20326 4.22113 4.22733 Alpha virt. eigenvalues -- 4.23082 4.24694 4.25192 4.28723 4.30735 Alpha virt. eigenvalues -- 4.32035 4.37542 4.49061 4.50201 4.52939 Alpha virt. eigenvalues -- 4.61896 5.02223 5.09296 5.17688 5.23433 Alpha virt. eigenvalues -- 5.32911 5.42353 5.44040 5.52324 5.54798 Alpha virt. eigenvalues -- 5.78353 5.81695 6.10736 6.79320 6.90741 Alpha virt. eigenvalues -- 6.95331 6.98675 7.01542 7.04172 7.08678 Alpha virt. eigenvalues -- 7.11728 7.12795 7.13880 7.15709 7.19071 Alpha virt. eigenvalues -- 7.23220 7.24076 7.26896 7.36740 7.45893 Alpha virt. eigenvalues -- 7.50914 7.52136 7.55377 23.83431 23.91648 Alpha virt. eigenvalues -- 23.91889 23.97955 24.00171 24.02015 24.07887 Alpha virt. eigenvalues -- 24.12642 24.18405 50.00983 50.02070 50.03070 Alpha virt. eigenvalues -- 50.10527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.345840 -1.530495 0.767833 -0.733080 -0.008428 0.010878 2 C -1.530495 9.328528 -1.705945 -0.209925 0.068336 -0.048805 3 C 0.767833 -1.705945 8.483594 -1.250956 -0.118816 0.058089 4 C -0.733080 -0.209925 -1.250956 7.443666 0.447088 0.351749 5 H -0.008428 0.068336 -0.118816 0.447088 0.563699 -0.023738 6 H 0.010878 -0.048805 0.058089 0.351749 -0.023738 0.536937 7 H -0.001998 0.016949 -0.059312 0.407119 -0.025589 -0.030836 8 C -2.562699 0.012300 -0.441773 0.199355 0.002012 -0.004852 9 O 0.245876 -0.100527 0.047270 0.004161 -0.000007 0.000014 10 O -0.013644 0.027789 0.000259 0.000351 -0.000001 -0.000001 11 C -0.200782 -0.068017 0.001467 0.006783 0.000013 -0.000043 12 C -0.116647 0.004103 0.002276 0.001108 0.000000 -0.000001 13 H 0.001955 0.000131 0.000000 0.000000 0.000000 -0.000000 14 H 0.000942 -0.000493 -0.000060 -0.000007 -0.000000 0.000000 15 H 0.000044 -0.000446 -0.000125 -0.000006 -0.000000 0.000000 16 H 0.002950 -0.001641 -0.000336 -0.000045 -0.000000 -0.000000 17 H 0.000983 -0.002150 -0.000661 -0.000046 -0.000000 0.000000 18 H 0.444368 -0.087912 0.014287 -0.001668 0.000005 0.000033 19 H 0.444990 -0.072934 0.013505 0.000031 0.000008 -0.000018 20 O 0.054726 -0.172162 0.392366 -0.108090 -0.007585 -0.002396 21 C -0.033587 0.189473 -0.311863 -0.018527 -0.010829 0.000133 22 C 0.162388 -0.223171 -0.114248 -0.107952 0.001124 0.003661 23 O -0.096622 -0.164297 0.474902 -0.123112 -0.006304 0.009925 24 H -0.009006 0.015213 -0.034945 0.057672 0.000645 -0.000453 25 H 0.003275 0.016700 -0.006338 -0.012117 -0.000019 0.000057 26 H 0.013343 -0.036021 -0.011070 0.010586 0.000067 -0.000128 27 H -0.021538 0.083959 -0.018646 -0.024258 -0.000033 0.000053 28 H -0.079959 0.409928 -0.042016 -0.006633 -0.000060 0.000210 29 H -0.103732 0.470361 -0.081133 -0.002129 0.000092 0.000514 7 8 9 10 11 12 1 C -0.001998 -2.562699 0.245876 -0.013644 -0.200782 -0.116647 2 C 0.016949 0.012300 -0.100527 0.027789 -0.068017 0.004103 3 C -0.059312 -0.441773 0.047270 0.000259 0.001467 0.002276 4 C 0.407119 0.199355 0.004161 0.000351 0.006783 0.001108 5 H -0.025589 0.002012 -0.000007 -0.000001 0.000013 0.000000 6 H -0.030836 -0.004852 0.000014 -0.000001 -0.000043 -0.000001 7 H 0.552074 0.002781 -0.000010 0.000003 0.000032 0.000002 8 C 0.002781 8.066567 0.218143 0.061246 -0.071652 0.157783 9 O -0.000010 0.218143 8.185976 -0.067834 -0.080304 0.003318 10 O 0.000003 0.061246 -0.067834 8.388459 0.156680 -0.068179 11 C 0.000032 -0.071652 -0.080304 0.156680 5.252581 0.070481 12 C 0.000002 0.157783 0.003318 -0.068179 0.070481 5.264110 13 H 0.000000 0.005864 0.000465 0.011346 -0.053919 0.412249 14 H -0.000000 -0.004885 -0.000181 -0.000765 -0.031544 0.415244 15 H 0.000000 -0.005277 -0.000187 -0.000837 -0.030897 0.415873 16 H -0.000000 -0.008774 -0.000476 -0.038214 0.437213 -0.038683 17 H 0.000000 -0.009533 -0.000429 -0.038134 0.439484 -0.037530 18 H -0.000021 -0.023813 -0.002959 0.004078 0.001557 -0.000161 19 H 0.000043 -0.038139 -0.002821 0.004004 0.001987 -0.000482 20 O 0.010079 -0.019453 0.000174 -0.000055 -0.001260 -0.000054 21 C 0.001396 0.002468 -0.000669 -0.001130 -0.000547 -0.000329 22 C -0.000394 -0.001936 0.000021 0.000349 -0.001996 0.000264 23 O -0.006854 0.072765 -0.000366 0.000015 0.001271 0.000139 24 H 0.000615 0.005466 -0.000004 0.000001 0.000028 0.000003 25 H -0.000075 -0.002804 0.000000 0.000002 -0.000009 -0.000010 26 H -0.000056 0.002070 0.000000 0.000004 0.000009 0.000004 27 H 0.000113 0.004716 -0.000024 -0.000019 0.000167 -0.000022 28 H 0.000629 0.049287 0.001449 0.000163 0.001480 -0.000064 29 H 0.000385 0.046902 0.001261 0.000178 0.001891 -0.000137 13 14 15 16 17 18 1 C 0.001955 0.000942 0.000044 0.002950 0.000983 0.444368 2 C 0.000131 -0.000493 -0.000446 -0.001641 -0.002150 -0.087912 3 C 0.000000 -0.000060 -0.000125 -0.000336 -0.000661 0.014287 4 C 0.000000 -0.000007 -0.000006 -0.000045 -0.000046 -0.001668 5 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000005 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000033 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000021 8 C 0.005864 -0.004885 -0.005277 -0.008774 -0.009533 -0.023813 9 O 0.000465 -0.000181 -0.000187 -0.000476 -0.000429 -0.002959 10 O 0.011346 -0.000765 -0.000837 -0.038214 -0.038134 0.004078 11 C -0.053919 -0.031544 -0.030897 0.437213 0.439484 0.001557 12 C 0.412249 0.415244 0.415873 -0.038683 -0.037530 -0.000161 13 H 0.555964 -0.027346 -0.027330 -0.003295 -0.003286 0.000001 14 H -0.027346 0.558822 -0.032131 0.006940 -0.007465 -0.000038 15 H -0.027330 -0.032131 0.558948 -0.007460 0.006933 0.000012 16 H -0.003295 0.006940 -0.007460 0.567209 -0.043322 -0.000029 17 H -0.003286 -0.007465 0.006933 -0.043322 0.567208 0.000148 18 H 0.000001 -0.000038 0.000012 -0.000029 0.000148 0.543140 19 H 0.000001 0.000012 -0.000033 0.000154 -0.000033 -0.036003 20 O -0.000000 0.000001 -0.000000 -0.000001 0.000002 0.001601 21 C 0.000001 0.000011 -0.000001 -0.000010 0.000027 -0.002628 22 C 0.000000 -0.000000 0.000003 0.000031 -0.000013 -0.000076 23 O -0.000000 0.000000 0.000001 0.000003 -0.000001 -0.000404 24 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000030 25 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000056 26 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000011 27 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000799 28 H -0.000000 -0.000000 0.000000 -0.000015 0.000014 0.007307 29 H -0.000000 0.000000 -0.000000 0.000014 -0.000014 -0.005432 19 20 21 22 23 24 1 C 0.444990 0.054726 -0.033587 0.162388 -0.096622 -0.009006 2 C -0.072934 -0.172162 0.189473 -0.223171 -0.164297 0.015213 3 C 0.013505 0.392366 -0.311863 -0.114248 0.474902 -0.034945 4 C 0.000031 -0.108090 -0.018527 -0.107952 -0.123112 0.057672 5 H 0.000008 -0.007585 -0.010829 0.001124 -0.006304 0.000645 6 H -0.000018 -0.002396 0.000133 0.003661 0.009925 -0.000453 7 H 0.000043 0.010079 0.001396 -0.000394 -0.006854 0.000615 8 C -0.038139 -0.019453 0.002468 -0.001936 0.072765 0.005466 9 O -0.002821 0.000174 -0.000669 0.000021 -0.000366 -0.000004 10 O 0.004004 -0.000055 -0.001130 0.000349 0.000015 0.000001 11 C 0.001987 -0.001260 -0.000547 -0.001996 0.001271 0.000028 12 C -0.000482 -0.000054 -0.000329 0.000264 0.000139 0.000003 13 H 0.000001 -0.000000 0.000001 0.000000 -0.000000 0.000000 14 H 0.000012 0.000001 0.000011 -0.000000 0.000000 -0.000000 15 H -0.000033 -0.000000 -0.000001 0.000003 0.000001 -0.000000 16 H 0.000154 -0.000001 -0.000010 0.000031 0.000003 -0.000000 17 H -0.000033 0.000002 0.000027 -0.000013 -0.000001 0.000000 18 H -0.036003 0.001601 -0.002628 -0.000076 -0.000404 0.000030 19 H 0.540204 -0.001492 0.002030 -0.002279 -0.001142 -0.000027 20 O -0.001492 8.142518 0.243063 -0.069775 -0.024392 -0.009309 21 C 0.002030 0.243063 5.116826 0.057877 -0.078430 -0.062221 22 C -0.002279 -0.069775 0.057877 5.251625 0.241961 0.421112 23 O -0.001142 -0.024392 -0.078430 0.241961 8.103868 -0.061738 24 H -0.000027 -0.009309 -0.062221 0.421112 -0.061738 0.619488 25 H 0.000254 0.008482 -0.025334 0.413519 -0.040339 -0.049520 26 H -0.000047 -0.037056 0.410255 -0.012643 0.009896 -0.008274 27 H 0.000005 -0.071762 0.447391 -0.069791 -0.009416 0.006695 28 H -0.005608 0.008601 -0.002704 0.004802 -0.004875 0.000008 29 H 0.007398 -0.005881 0.004166 -0.000914 0.008223 0.000051 25 26 27 28 29 1 C 0.003275 0.013343 -0.021538 -0.079959 -0.103732 2 C 0.016700 -0.036021 0.083959 0.409928 0.470361 3 C -0.006338 -0.011070 -0.018646 -0.042016 -0.081133 4 C -0.012117 0.010586 -0.024258 -0.006633 -0.002129 5 H -0.000019 0.000067 -0.000033 -0.000060 0.000092 6 H 0.000057 -0.000128 0.000053 0.000210 0.000514 7 H -0.000075 -0.000056 0.000113 0.000629 0.000385 8 C -0.002804 0.002070 0.004716 0.049287 0.046902 9 O 0.000000 0.000000 -0.000024 0.001449 0.001261 10 O 0.000002 0.000004 -0.000019 0.000163 0.000178 11 C -0.000009 0.000009 0.000167 0.001480 0.001891 12 C -0.000010 0.000004 -0.000022 -0.000064 -0.000137 13 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 H -0.000000 0.000000 -0.000000 -0.000015 0.000014 17 H 0.000000 -0.000000 0.000000 0.000014 -0.000014 18 H -0.000056 0.000011 0.000799 0.007307 -0.005432 19 H 0.000254 -0.000047 0.000005 -0.005608 0.007398 20 O 0.008482 -0.037056 -0.071762 0.008601 -0.005881 21 C -0.025334 0.410255 0.447391 -0.002704 0.004166 22 C 0.413519 -0.012643 -0.069791 0.004802 -0.000914 23 O -0.040339 0.009896 -0.009416 -0.004875 0.008223 24 H -0.049520 -0.008274 0.006695 0.000008 0.000051 25 H 0.583987 0.004274 -0.007019 -0.000037 0.000016 26 H 0.004274 0.602356 -0.055727 0.000061 -0.000019 27 H -0.007019 -0.055727 0.627198 -0.000081 0.000003 28 H -0.000037 0.000061 -0.000081 0.556728 -0.035881 29 H 0.000016 -0.000019 0.000003 -0.035881 0.557637 Mulliken charges: 1 1 C 0.011826 2 C -0.218831 3 C -0.057606 4 C -0.331118 5 H 0.118319 6 H 0.139018 7 H 0.132924 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.167843 12 C -0.484657 13 H 0.127201 14 H 0.122945 15 H 0.122917 16 H 0.127787 17 H 0.127816 18 H 0.143823 19 H 0.146432 20 O -0.330889 21 C 0.073692 22 C 0.046449 23 O -0.304680 24 H 0.108470 25 H 0.113111 26 H 0.108103 27 H 0.107237 28 H 0.137267 29 H 0.136180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302081 2 C 0.054617 3 C -0.057606 4 C 0.059143 8 C 0.285867 9 O -0.451332 10 O -0.426116 11 C 0.423446 12 C -0.111595 20 O -0.330889 21 C 0.289033 22 C 0.268030 23 O -0.304680 APT charges: 1 1 C -0.065828 2 C 0.009434 3 C 0.887100 4 C -0.059474 5 H -0.014587 6 H 0.006035 7 H 0.000903 8 C 1.215502 9 O -0.740516 10 O -0.960103 11 C 0.543972 12 C 0.040165 13 H -0.011693 14 H -0.005018 15 H -0.005085 16 H -0.039792 17 H -0.039766 18 H 0.018015 19 H 0.020218 20 O -0.746262 21 C 0.430104 22 C 0.427589 23 O -0.747315 24 H -0.063856 25 H -0.008457 26 H -0.027943 27 H -0.057620 28 H -0.003128 29 H -0.002593 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027595 2 C 0.003712 3 C 0.887100 4 C -0.067123 8 C 1.215502 9 O -0.740516 10 O -0.960103 11 C 0.464414 12 C 0.018368 20 O -0.746262 21 C 0.344541 22 C 0.355277 23 O -0.747315 Electronic spatial extent (au): = 3763.3000 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5420 Y= -2.5503 Z= 0.1270 Tot= 2.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9945 YY= -80.2940 ZZ= -82.2270 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1773 YY= -4.1221 ZZ= -6.0552 XY= 0.9475 XZ= 0.5620 YZ= -0.3982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.8448 YYY= -17.6979 ZZZ= 0.6467 XYY= 27.5725 XXY= -21.5318 XXZ= 2.1339 XZZ= -12.1616 YZZ= -0.0963 YYZ= 0.3638 XYZ= -0.7296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3624.9329 YYYY= -731.7875 ZZZZ= -265.9476 XXXY= -47.9761 XXXZ= 4.9867 YYYX= -6.5153 YYYZ= -1.8392 ZZZX= 0.1815 ZZZY= -2.1298 XXYY= -786.3854 XXZZ= -724.7625 YYZZ= -148.4296 XXYZ= -1.1426 YYXZ= 0.8341 ZZXY= -9.9505 N-N= 8.512864040122D+02 E-N=-3.231380224343D+03 KE= 6.511123369812D+02 Exact polarizability: 143.185 1.536 123.136 0.471 0.004 96.995 Approx polarizability: 162.815 -2.930 177.433 -0.227 -0.144 150.268 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 --- -2.8061 -0.0001 0.0002 0.0010 2.0656 6.4524 Low frequencies --- 17.3190 44.9411 55.2973 Diagonal vibrational polarizability: 51.3177714 20.0708493 70.9467023 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 -- 17.2976 44.9316 55.2962 Red. masses -- 4.1214 3.6628 3.2213 Frc consts -- 0.0007 0.0044 0.0058 IR Inten -- 0.6081 0.0587 1.7087 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.00 -0.00 0.25 -0.04 -0.08 0.01 2 6 0.00 0.00 -0.06 -0.00 -0.00 0.16 -0.04 -0.08 -0.03 3 6 0.00 0.00 -0.06 -0.00 -0.00 0.02 -0.03 -0.04 -0.01 4 6 -0.00 -0.00 -0.18 -0.01 -0.00 -0.09 -0.07 -0.00 0.01 5 1 -0.00 -0.00 -0.18 -0.01 0.00 -0.19 -0.05 0.04 0.00 6 1 -0.03 -0.08 -0.23 -0.11 -0.00 -0.08 -0.09 0.01 0.02 7 1 0.02 0.06 -0.24 0.07 0.00 -0.08 -0.09 -0.02 0.02 8 6 0.00 -0.00 0.11 -0.00 -0.00 0.06 -0.03 -0.04 0.01 9 8 0.00 -0.00 0.30 -0.00 0.00 -0.14 0.01 -0.03 0.01 10 8 0.00 0.00 -0.06 -0.00 0.00 0.13 -0.07 -0.00 0.01 11 6 0.00 -0.00 0.02 -0.00 0.00 -0.10 -0.05 0.08 0.01 12 6 0.00 0.00 -0.24 -0.01 0.01 -0.14 -0.13 0.13 -0.01 13 1 0.00 -0.00 -0.18 -0.01 0.01 -0.32 -0.11 0.20 -0.00 14 1 0.00 0.18 -0.36 0.13 -0.06 -0.07 -0.16 0.13 -0.02 15 1 -0.00 -0.18 -0.36 -0.14 0.07 -0.07 -0.17 0.10 -0.02 16 1 -0.00 -0.18 0.14 -0.13 0.07 -0.17 -0.02 0.07 0.02 17 1 0.01 0.18 0.14 0.13 -0.06 -0.18 -0.01 0.10 0.02 18 1 -0.05 -0.05 0.07 0.05 -0.13 0.35 -0.06 -0.11 0.03 19 1 0.05 0.05 0.07 -0.06 0.11 0.35 -0.04 -0.05 0.03 20 8 -0.03 -0.09 0.00 -0.12 -0.00 0.00 0.00 -0.04 -0.00 21 6 -0.03 -0.06 0.09 -0.05 0.00 -0.04 0.28 0.04 -0.02 22 6 0.02 0.06 0.06 0.09 0.01 -0.08 0.17 0.09 0.01 23 8 0.04 0.09 -0.00 0.12 -0.00 0.00 -0.02 -0.04 -0.01 24 1 0.02 0.06 0.00 0.09 0.02 -0.19 0.13 0.25 0.08 25 1 0.03 0.11 0.13 0.17 0.00 -0.06 0.26 0.05 -0.01 26 1 -0.05 -0.12 0.10 -0.12 0.01 -0.12 0.40 0.22 0.01 27 1 -0.04 -0.05 0.18 -0.05 -0.01 0.05 0.43 -0.15 -0.08 28 1 0.02 0.06 -0.11 0.08 0.00 0.16 -0.05 -0.05 -0.05 29 1 -0.02 -0.06 -0.11 -0.08 -0.01 0.16 -0.05 -0.11 -0.05 4 5 6 A A A Frequencies -- 67.4394 90.2526 105.9995 Red. masses -- 2.8364 2.9346 2.6827 Frc consts -- 0.0076 0.0141 0.0178 IR Inten -- 0.5540 3.8453 2.0927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.02 -0.11 -0.11 0.02 -0.07 0.13 2 6 0.00 0.01 -0.05 -0.02 -0.07 0.09 -0.01 -0.03 -0.15 3 6 0.00 0.00 -0.01 0.02 0.03 0.03 0.02 0.03 -0.04 4 6 0.01 -0.00 0.03 -0.07 0.11 -0.03 -0.02 0.07 0.06 5 1 0.01 -0.01 0.06 -0.04 0.19 0.00 -0.01 0.11 0.07 6 1 0.04 0.01 0.04 -0.11 0.05 -0.06 -0.01 0.13 0.09 7 1 -0.01 -0.01 0.04 -0.13 0.14 -0.06 -0.08 0.02 0.10 8 6 0.00 0.01 -0.01 0.02 -0.09 -0.05 0.02 -0.07 0.06 9 8 -0.00 0.01 -0.15 0.06 -0.08 -0.03 0.04 -0.06 0.03 10 8 0.01 0.00 0.18 -0.02 -0.05 -0.03 0.00 -0.04 0.06 11 6 0.00 -0.01 0.22 0.00 0.04 0.04 0.02 0.02 -0.05 12 6 0.01 -0.01 -0.16 -0.10 0.12 0.00 -0.05 0.07 -0.01 13 1 0.01 -0.02 -0.11 -0.07 0.21 0.07 -0.04 0.14 -0.12 14 1 0.04 0.26 -0.34 -0.20 0.16 -0.05 -0.02 -0.02 0.06 15 1 -0.01 -0.27 -0.34 -0.12 0.04 -0.05 -0.17 0.14 0.06 16 1 -0.04 -0.26 0.39 0.08 0.01 0.08 -0.01 0.10 -0.11 17 1 0.05 0.24 0.39 0.02 0.11 0.09 0.10 -0.04 -0.11 18 1 -0.02 0.03 -0.06 0.04 0.06 -0.23 -0.01 -0.28 0.28 19 1 0.02 -0.01 -0.06 0.00 -0.26 -0.22 0.07 0.15 0.29 20 8 0.03 0.01 -0.01 0.06 0.04 0.02 0.15 0.06 -0.04 21 6 0.01 0.00 -0.00 -0.14 -0.01 0.04 -0.04 0.01 -0.02 22 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 -0.10 -0.04 0.00 23 8 -0.04 -0.01 -0.01 0.13 0.05 0.03 -0.04 0.03 -0.03 24 1 -0.04 -0.02 0.06 0.06 -0.04 -0.16 -0.09 -0.12 0.06 25 1 -0.07 -0.01 0.00 0.08 0.03 0.03 -0.21 -0.03 -0.02 26 1 0.04 0.01 0.02 -0.27 -0.17 -0.02 -0.05 -0.08 0.02 27 1 0.01 0.00 -0.04 -0.25 0.14 0.17 -0.12 0.11 -0.07 28 1 -0.01 0.02 -0.06 -0.06 -0.23 0.20 -0.03 0.18 -0.31 29 1 0.02 -0.01 -0.06 -0.05 0.07 0.21 -0.03 -0.25 -0.31 7 8 9 A A A Frequencies -- 145.1407 179.6112 217.5698 Red. masses -- 1.9760 3.7961 2.6566 Frc consts -- 0.0245 0.0722 0.0741 IR Inten -- 4.5612 6.4965 3.5583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.15 -0.10 -0.00 0.00 -0.01 -0.08 0.02 2 6 -0.00 0.00 -0.01 -0.00 -0.10 -0.05 -0.05 -0.07 0.07 3 6 -0.00 -0.00 -0.01 0.03 -0.06 -0.00 -0.04 -0.01 -0.00 4 6 0.00 -0.00 -0.01 -0.09 0.07 0.06 -0.15 0.08 -0.09 5 1 -0.00 0.00 0.04 -0.05 0.19 0.14 -0.10 0.20 -0.04 6 1 0.03 -0.04 -0.04 -0.09 0.05 0.05 -0.21 -0.03 -0.15 7 1 -0.03 0.03 -0.05 -0.24 0.06 0.04 -0.23 0.17 -0.17 8 6 -0.00 0.00 0.06 -0.07 0.12 0.00 0.05 0.01 0.00 9 8 -0.00 0.00 0.06 -0.02 0.13 0.00 0.15 0.03 -0.01 10 8 -0.00 0.00 0.19 -0.09 0.14 0.01 0.01 0.07 -0.01 11 6 -0.00 0.00 -0.09 -0.12 0.01 -0.00 0.01 0.04 -0.00 12 6 0.00 -0.00 -0.04 0.06 -0.13 -0.00 0.12 -0.04 0.00 13 1 -0.00 -0.00 -0.41 0.01 -0.31 -0.02 0.09 -0.16 0.05 14 1 0.26 -0.21 0.15 0.19 -0.10 0.01 0.16 0.00 -0.02 15 1 -0.25 0.20 0.16 0.16 -0.09 0.01 0.23 -0.03 -0.02 16 1 -0.15 0.14 -0.22 -0.20 -0.01 -0.00 -0.02 0.03 0.00 17 1 0.14 -0.14 -0.22 -0.19 -0.02 -0.01 -0.03 0.03 -0.00 18 1 -0.07 0.20 -0.30 -0.18 -0.06 0.04 -0.01 -0.05 -0.00 19 1 0.07 -0.19 -0.30 -0.15 0.03 0.04 -0.04 -0.11 0.01 20 8 0.01 -0.01 -0.01 0.19 -0.03 -0.01 -0.03 0.00 0.00 21 6 0.02 -0.00 0.01 -0.03 -0.08 0.03 0.07 0.02 -0.04 22 6 -0.01 0.01 0.01 0.13 -0.03 -0.04 -0.13 -0.08 0.05 23 8 -0.02 0.01 -0.01 0.10 -0.05 -0.01 -0.01 0.02 0.01 24 1 -0.01 0.01 0.03 0.12 0.05 -0.19 -0.10 -0.24 0.24 25 1 -0.02 0.01 0.02 0.26 -0.00 0.02 -0.36 -0.09 -0.03 26 1 0.03 -0.00 0.02 -0.17 -0.26 -0.02 0.21 0.16 0.04 27 1 0.02 -0.01 -0.00 -0.16 0.08 0.18 0.16 -0.08 -0.24 28 1 -0.02 -0.10 0.06 0.00 -0.03 -0.10 -0.04 -0.15 0.13 29 1 0.02 0.10 0.06 0.04 -0.14 -0.09 -0.11 0.00 0.13 10 11 12 A A A Frequencies -- 222.8542 227.6849 259.4035 Red. masses -- 2.6639 1.1221 1.2467 Frc consts -- 0.0779 0.0343 0.0494 IR Inten -- 0.3089 0.3123 0.5452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.03 0.01 -0.01 0.02 0.00 0.00 -0.02 2 6 -0.05 -0.02 -0.07 -0.01 0.00 -0.00 -0.00 0.00 -0.01 3 6 -0.08 -0.01 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.01 4 6 -0.08 -0.01 0.09 -0.00 -0.01 0.02 0.00 -0.00 0.00 5 1 -0.07 -0.01 -0.18 -0.02 0.02 0.58 0.00 -0.01 -0.01 6 1 -0.23 0.24 0.25 0.35 -0.38 -0.23 -0.00 0.01 0.01 7 1 0.04 -0.23 0.29 -0.33 0.31 -0.30 0.01 -0.02 0.02 8 6 0.07 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.04 9 8 0.14 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 10 8 0.04 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.09 11 6 0.06 0.03 0.00 0.02 0.00 -0.00 0.00 0.00 -0.10 12 6 0.11 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 13 1 0.09 -0.06 -0.06 0.02 0.01 0.01 0.00 -0.00 0.57 14 1 0.19 -0.01 0.02 0.01 0.01 -0.00 -0.43 0.19 -0.22 15 1 0.11 0.04 0.02 0.02 0.00 -0.00 0.43 -0.19 -0.23 16 1 0.05 0.03 0.00 0.02 0.01 -0.00 -0.08 0.11 -0.18 17 1 0.06 0.03 -0.00 0.02 0.01 -0.00 0.08 -0.10 -0.19 18 1 0.01 -0.07 -0.02 0.01 -0.03 0.03 -0.03 0.05 -0.05 19 1 0.05 -0.04 -0.02 0.01 0.02 0.04 0.03 -0.04 -0.05 20 8 -0.11 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.00 21 6 -0.09 -0.01 0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 22 6 0.07 0.11 -0.04 0.02 0.03 -0.03 0.00 0.01 0.00 23 8 -0.11 -0.03 -0.00 -0.05 -0.02 -0.01 -0.01 -0.00 -0.01 24 1 0.02 0.33 -0.21 0.01 0.11 -0.08 -0.00 0.02 -0.01 25 1 0.32 0.11 0.03 0.12 0.02 -0.01 0.02 0.01 0.01 26 1 -0.19 -0.08 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 0.00 27 1 -0.12 0.02 0.21 -0.03 0.02 0.04 -0.01 0.00 0.01 28 1 -0.11 0.05 -0.12 -0.01 0.01 -0.01 0.00 -0.01 0.00 29 1 -0.04 -0.10 -0.13 -0.01 -0.00 -0.01 -0.00 0.01 0.00 13 14 15 A A A Frequencies -- 307.2402 330.7498 378.0942 Red. masses -- 4.0869 3.2721 3.4676 Frc consts -- 0.2273 0.2109 0.2921 IR Inten -- 7.6670 4.0665 2.6880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.13 -0.01 0.00 0.00 -0.08 -0.06 -0.09 -0.01 2 6 -0.02 -0.04 -0.01 0.01 -0.00 -0.16 -0.06 -0.07 -0.01 3 6 0.02 0.06 0.00 0.01 0.00 0.07 -0.01 0.01 0.02 4 6 0.22 -0.11 0.00 -0.02 0.04 0.09 0.07 -0.07 -0.02 5 1 0.11 -0.37 0.03 -0.01 0.09 0.26 0.01 -0.22 -0.03 6 1 0.39 -0.11 -0.01 0.07 0.02 0.07 0.14 -0.09 -0.03 7 1 0.39 -0.07 -0.01 -0.16 0.06 0.06 0.20 -0.04 -0.03 8 6 -0.00 -0.05 -0.00 -0.00 0.00 -0.02 -0.07 -0.07 -0.00 9 8 0.22 -0.00 -0.00 -0.01 0.00 0.01 -0.18 -0.10 0.00 10 8 -0.15 0.07 0.00 -0.00 0.00 0.02 -0.06 -0.02 0.00 11 6 -0.20 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.19 0.00 12 6 -0.08 -0.11 -0.00 -0.01 -0.00 -0.00 0.25 0.09 -0.00 13 1 -0.11 -0.25 0.00 -0.00 0.00 0.02 0.16 -0.22 -0.00 14 1 0.01 -0.09 -0.00 -0.03 0.00 -0.01 0.45 0.15 0.01 15 1 0.01 -0.09 -0.00 0.01 -0.01 -0.01 0.45 0.14 -0.01 16 1 -0.25 -0.02 0.01 -0.02 0.01 -0.02 0.07 0.19 0.00 17 1 -0.25 -0.02 -0.01 0.01 -0.02 -0.02 0.07 0.19 -0.01 18 1 0.01 -0.12 -0.01 -0.04 -0.04 -0.04 -0.09 -0.09 -0.01 19 1 0.01 -0.12 -0.00 0.04 0.05 -0.04 -0.08 -0.09 -0.00 20 8 -0.02 0.08 -0.01 -0.21 -0.02 0.08 0.03 0.05 0.00 21 6 -0.02 0.09 -0.01 -0.00 0.01 -0.05 -0.01 0.05 -0.01 22 6 -0.02 0.07 0.00 0.02 -0.09 -0.02 -0.00 0.01 0.00 23 8 0.02 0.09 0.02 0.22 0.05 0.08 0.04 0.03 0.03 24 1 -0.01 0.02 0.01 0.06 -0.29 0.00 0.01 -0.03 0.01 25 1 -0.06 0.06 -0.01 -0.13 -0.09 -0.07 -0.03 0.00 -0.02 26 1 -0.02 0.08 -0.00 0.05 0.18 -0.08 -0.01 0.03 -0.01 27 1 -0.02 0.09 -0.02 0.10 -0.12 -0.12 -0.02 0.06 -0.02 28 1 -0.10 -0.03 -0.02 -0.16 0.28 -0.38 -0.12 -0.05 -0.03 29 1 -0.08 -0.06 -0.01 0.17 -0.27 -0.39 -0.08 -0.10 -0.03 16 17 18 A A A Frequencies -- 397.9001 466.1224 560.3021 Red. masses -- 2.5577 3.6153 4.5008 Frc consts -- 0.2386 0.4628 0.8325 IR Inten -- 4.0773 10.7046 12.5088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.13 0.09 -0.00 0.00 -0.17 -0.00 2 6 -0.00 0.01 -0.05 0.11 0.18 0.00 0.11 -0.21 0.00 3 6 -0.01 -0.00 0.16 0.07 0.01 0.02 0.17 0.05 0.02 4 6 -0.02 -0.03 -0.15 0.01 0.13 -0.01 0.22 0.25 -0.02 5 1 -0.01 -0.03 -0.40 0.10 0.34 -0.05 0.30 0.44 -0.06 6 1 -0.30 -0.26 -0.26 -0.15 0.10 -0.01 0.08 0.22 -0.02 7 1 0.24 0.18 -0.29 -0.11 0.13 -0.03 0.14 0.27 -0.04 8 6 0.01 0.01 -0.01 -0.00 -0.13 -0.00 0.01 0.07 -0.00 9 8 0.02 0.01 0.01 0.03 -0.13 -0.00 -0.11 0.05 0.00 10 8 0.01 -0.00 0.01 -0.14 -0.01 0.00 0.03 0.05 0.00 11 6 0.01 -0.02 -0.00 -0.16 0.13 0.00 0.02 -0.02 -0.00 12 6 -0.02 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.01 -0.00 13 1 -0.01 0.03 0.01 -0.05 -0.32 -0.00 0.01 0.07 0.00 14 1 -0.05 -0.01 -0.00 0.23 0.04 0.01 -0.06 -0.02 -0.00 15 1 -0.04 -0.01 -0.00 0.23 0.04 -0.01 -0.06 -0.02 0.00 16 1 -0.00 -0.01 -0.01 -0.15 0.12 0.01 -0.00 -0.02 -0.00 17 1 0.01 -0.03 -0.01 -0.15 0.12 -0.01 -0.00 -0.02 0.00 18 1 -0.01 -0.00 -0.03 0.28 0.11 0.00 -0.15 -0.18 -0.01 19 1 0.01 0.02 -0.03 0.27 0.10 -0.01 -0.16 -0.19 0.00 20 8 0.06 0.11 0.10 -0.03 -0.05 0.03 -0.13 -0.02 0.04 21 6 -0.02 0.07 -0.03 0.01 -0.07 0.01 -0.03 -0.01 0.00 22 6 0.04 -0.04 -0.03 0.02 -0.05 -0.01 -0.04 0.02 0.00 23 8 -0.06 -0.12 0.10 -0.06 -0.08 -0.03 -0.14 -0.06 -0.04 24 1 0.01 0.07 -0.06 -0.00 0.04 -0.03 -0.07 0.16 -0.04 25 1 0.15 -0.12 -0.09 0.08 -0.04 0.02 0.08 0.02 0.03 26 1 -0.07 0.07 -0.09 0.01 -0.04 -0.01 0.01 0.05 0.00 27 1 -0.05 0.12 -0.03 0.02 -0.08 0.02 0.02 -0.07 -0.01 28 1 -0.16 0.21 -0.22 0.14 0.19 -0.00 0.01 -0.20 -0.01 29 1 0.15 -0.19 -0.23 0.16 0.16 -0.02 0.03 -0.23 0.00 19 20 21 A A A Frequencies -- 591.1273 641.6599 660.8617 Red. masses -- 2.1830 4.7042 2.3358 Frc consts -- 0.4494 1.1412 0.6010 IR Inten -- 2.6212 3.3622 2.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.08 0.20 -0.04 -0.00 0.01 -0.00 -0.00 2 6 0.00 -0.00 -0.01 0.27 -0.14 -0.01 0.01 -0.01 -0.01 3 6 -0.00 -0.00 0.00 0.05 -0.12 -0.00 0.00 -0.01 -0.08 4 6 -0.00 -0.00 0.00 -0.15 -0.16 0.01 -0.01 -0.00 -0.01 5 1 -0.00 -0.00 0.01 -0.06 0.05 0.01 -0.01 0.00 0.02 6 1 0.00 -0.00 -0.00 -0.29 -0.17 0.02 0.03 0.02 -0.00 7 1 -0.00 0.00 -0.00 -0.31 -0.19 0.01 -0.05 -0.03 -0.00 8 6 0.00 -0.00 0.27 0.08 0.02 0.00 0.00 0.00 0.01 9 8 -0.00 0.00 -0.10 -0.12 -0.03 0.00 -0.00 -0.00 -0.00 10 8 -0.00 0.00 -0.10 0.01 0.07 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.08 0.04 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.04 -0.03 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.01 -0.06 -0.09 -0.00 -0.00 -0.00 0.00 14 1 0.00 -0.02 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.02 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 16 1 0.07 -0.07 0.05 -0.10 0.03 0.00 -0.00 -0.00 0.00 17 1 -0.06 0.06 0.05 -0.10 0.03 -0.00 -0.00 0.00 0.00 18 1 -0.29 0.47 -0.30 0.17 -0.04 0.00 -0.01 -0.00 -0.00 19 1 0.28 -0.46 -0.32 0.17 -0.03 0.00 0.02 -0.00 -0.00 20 8 0.00 -0.00 -0.00 -0.03 0.04 -0.12 -0.08 0.08 -0.06 21 6 0.00 -0.00 -0.00 -0.05 0.13 -0.04 0.02 0.14 0.11 22 6 -0.00 0.00 -0.00 -0.07 0.12 0.03 0.12 -0.07 0.12 23 8 -0.00 0.00 -0.00 -0.01 0.07 0.13 0.00 -0.10 -0.09 24 1 -0.00 0.01 -0.01 -0.07 0.14 0.01 0.15 -0.26 0.52 25 1 0.00 0.01 0.00 -0.00 0.03 -0.06 -0.26 -0.16 -0.09 26 1 0.01 -0.00 0.01 0.01 0.06 0.06 -0.28 -0.06 -0.11 27 1 0.00 -0.01 -0.01 -0.04 0.12 -0.05 -0.11 0.28 0.49 28 1 0.02 0.17 -0.13 0.36 -0.15 0.01 0.03 -0.01 -0.01 29 1 -0.02 -0.17 -0.13 0.34 -0.12 0.00 -0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 735.9810 767.1323 793.3359 Red. masses -- 5.0025 1.6903 6.0648 Frc consts -- 1.5965 0.5861 2.2490 IR Inten -- 3.8136 2.3560 2.7307 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.18 -0.00 -0.00 -0.00 0.06 -0.05 0.07 0.02 2 6 -0.12 0.07 0.01 -0.00 0.00 0.13 0.18 -0.12 0.02 3 6 -0.09 0.09 0.01 0.00 0.01 0.07 0.05 -0.06 -0.02 4 6 -0.06 -0.03 0.00 -0.00 -0.00 0.02 -0.09 -0.10 -0.00 5 1 -0.16 -0.27 0.01 0.00 0.01 -0.01 -0.10 -0.13 0.02 6 1 0.09 -0.03 -0.01 -0.04 -0.05 -0.01 -0.07 -0.09 0.01 7 1 0.10 -0.01 0.01 0.03 0.05 -0.02 -0.12 -0.15 0.03 8 6 0.15 0.03 -0.01 -0.00 0.00 -0.12 -0.04 0.01 -0.03 9 8 -0.18 -0.04 0.00 0.00 0.00 0.03 0.05 0.03 0.01 10 8 0.08 0.22 0.00 -0.00 -0.00 0.03 -0.03 -0.12 0.00 11 6 -0.04 0.02 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 12 6 -0.05 -0.06 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.03 0.05 0.00 0.00 0.00 -0.01 -0.03 -0.11 -0.01 14 1 -0.14 -0.08 -0.01 0.02 0.03 -0.02 0.10 0.06 -0.00 15 1 -0.14 -0.08 0.01 -0.02 -0.03 -0.02 0.09 0.03 -0.02 16 1 -0.13 0.00 -0.00 -0.01 0.05 -0.03 0.05 0.04 -0.01 17 1 -0.13 -0.00 0.00 0.01 -0.05 -0.03 0.05 -0.00 -0.01 18 1 0.37 -0.10 -0.04 0.23 0.30 -0.14 -0.11 0.10 -0.02 19 1 0.34 -0.14 0.02 -0.23 -0.29 -0.15 -0.21 -0.04 -0.05 20 8 0.04 0.00 0.15 0.01 -0.02 -0.09 0.01 0.07 0.36 21 6 0.02 -0.07 0.03 0.01 -0.03 0.00 -0.03 0.05 0.02 22 6 0.03 -0.05 -0.04 -0.01 0.03 0.02 -0.03 0.06 -0.05 23 8 0.01 0.01 -0.15 0.00 0.02 -0.06 -0.01 0.06 -0.33 24 1 0.04 -0.11 -0.02 -0.00 -0.01 0.07 -0.01 -0.01 -0.05 25 1 -0.06 0.06 0.06 -0.08 0.07 0.05 -0.17 0.26 0.15 26 1 -0.01 0.02 -0.07 0.01 -0.09 0.05 -0.04 0.27 -0.12 27 1 0.03 -0.07 0.01 0.00 -0.02 0.06 -0.00 0.01 -0.10 28 1 -0.29 0.06 -0.01 -0.07 0.48 -0.23 0.32 -0.01 -0.05 29 1 -0.27 -0.00 -0.02 0.05 -0.47 -0.24 0.29 -0.18 -0.04 25 26 27 A A A Frequencies -- 813.2427 862.2319 877.0806 Red. masses -- 1.0991 2.1893 2.5622 Frc consts -- 0.4283 0.9590 1.1613 IR Inten -- 1.4193 50.4012 9.5450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.05 -0.00 -0.00 2 6 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.03 0.04 0.00 3 6 -0.00 -0.00 -0.01 0.01 0.02 0.22 0.04 -0.03 0.01 4 6 0.00 0.00 -0.00 -0.01 -0.01 0.08 0.00 -0.03 0.00 5 1 0.00 0.00 0.00 0.02 0.02 -0.14 0.07 0.13 -0.01 6 1 0.01 0.01 0.00 -0.29 -0.30 -0.06 -0.12 -0.05 0.01 7 1 -0.01 -0.01 0.00 0.19 0.24 -0.10 -0.11 -0.04 -0.01 8 6 0.00 -0.00 0.01 -0.00 0.00 0.10 -0.06 -0.07 0.00 9 8 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.08 -0.00 10 8 0.00 0.00 -0.03 -0.00 -0.01 -0.02 -0.14 0.17 0.00 11 6 0.00 -0.00 0.07 -0.00 0.00 0.00 0.12 -0.12 -0.00 12 6 0.00 -0.00 0.04 -0.00 0.00 0.00 0.14 0.01 -0.00 13 1 -0.00 0.00 -0.18 -0.01 -0.02 -0.01 0.32 0.68 0.00 14 1 0.20 0.38 -0.18 0.03 0.03 -0.01 -0.28 -0.05 -0.04 15 1 -0.20 -0.38 -0.19 0.00 -0.02 -0.01 -0.28 -0.05 0.04 16 1 0.09 0.44 -0.22 0.02 0.02 -0.01 -0.13 -0.15 -0.01 17 1 -0.10 -0.44 -0.23 -0.01 -0.01 -0.01 -0.13 -0.15 0.01 18 1 -0.02 0.01 -0.00 -0.13 -0.28 0.12 -0.00 -0.01 0.01 19 1 0.02 -0.01 -0.00 0.11 0.26 0.12 0.00 0.00 -0.00 20 8 -0.00 0.00 0.00 -0.01 -0.05 -0.08 0.00 0.00 0.02 21 6 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.01 0.02 -0.00 22 6 0.00 -0.00 -0.00 0.01 0.05 -0.02 -0.01 0.02 0.00 23 8 -0.00 -0.00 0.01 0.00 0.06 -0.11 0.00 0.01 -0.02 24 1 0.00 0.00 -0.01 0.02 -0.07 0.21 -0.01 0.01 0.00 25 1 0.01 -0.01 -0.01 -0.26 0.13 0.01 -0.02 0.03 0.02 26 1 -0.00 0.01 -0.00 -0.07 -0.20 -0.04 -0.00 0.02 -0.00 27 1 -0.00 0.00 -0.01 -0.01 -0.02 0.20 -0.01 0.02 -0.01 28 1 0.01 -0.02 0.01 -0.25 -0.14 0.07 0.06 0.04 0.00 29 1 -0.01 0.02 0.01 0.24 0.13 0.07 0.08 0.05 -0.00 28 29 30 A A A Frequencies -- 902.2401 939.6023 948.8158 Red. masses -- 1.8931 1.9790 3.7796 Frc consts -- 0.9080 1.0294 2.0047 IR Inten -- 13.6370 1.1565 8.1930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.04 -0.12 0.01 0.18 -0.12 0.00 2 6 -0.01 0.00 0.01 -0.08 0.11 -0.00 0.08 -0.00 -0.01 3 6 0.01 0.01 -0.00 0.11 -0.03 -0.01 -0.07 0.09 -0.01 4 6 -0.01 -0.01 0.02 0.05 -0.12 -0.00 -0.08 0.05 -0.00 5 1 -0.01 -0.02 -0.05 0.32 0.50 -0.01 -0.27 -0.40 0.01 6 1 -0.08 -0.10 -0.03 -0.37 -0.09 0.06 0.23 0.04 -0.04 7 1 0.05 0.06 -0.04 -0.44 -0.18 -0.03 0.25 0.07 0.03 8 6 0.00 0.00 0.03 -0.04 0.04 -0.01 -0.12 0.08 -0.00 9 8 -0.00 0.00 -0.01 -0.01 0.09 0.00 -0.00 0.18 0.00 10 8 0.00 -0.00 -0.01 -0.02 -0.06 0.00 -0.16 -0.15 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.12 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.03 0.00 0.11 0.11 -0.00 13 1 -0.00 -0.01 -0.00 -0.02 -0.06 0.00 0.16 0.27 0.00 14 1 0.01 0.01 -0.00 0.07 0.04 0.01 0.05 0.11 -0.01 15 1 0.00 -0.00 -0.00 0.07 0.04 -0.01 0.05 0.11 0.02 16 1 0.01 0.00 -0.00 0.04 -0.01 0.00 -0.06 -0.13 0.00 17 1 -0.00 0.00 -0.00 0.04 -0.01 -0.00 -0.06 -0.13 -0.00 18 1 -0.03 -0.09 0.04 0.09 -0.07 -0.03 0.32 -0.06 -0.02 19 1 0.03 0.09 0.04 0.08 -0.10 0.01 0.32 -0.08 0.01 20 8 -0.03 0.11 -0.08 0.01 -0.00 0.02 -0.01 0.02 -0.02 21 6 -0.06 -0.02 0.09 -0.01 0.03 -0.02 0.02 -0.06 0.00 22 6 -0.04 -0.03 0.12 -0.00 0.01 0.01 0.03 -0.04 -0.00 23 8 0.07 -0.08 -0.08 0.01 0.01 -0.01 -0.02 0.00 0.03 24 1 -0.03 0.08 -0.35 -0.00 0.02 0.01 0.02 -0.03 -0.00 25 1 0.34 0.14 0.44 -0.01 0.01 0.01 0.04 -0.03 0.03 26 1 0.28 0.22 0.36 -0.02 0.03 -0.02 -0.01 -0.05 -0.04 27 1 0.05 -0.11 -0.38 -0.02 0.04 -0.02 0.01 -0.05 0.01 28 1 -0.11 0.00 -0.00 -0.22 0.07 0.01 0.10 -0.02 0.01 29 1 0.07 0.01 -0.01 -0.26 0.07 -0.01 0.07 -0.00 -0.00 31 32 33 A A A Frequencies -- 951.4505 1014.9143 1034.8718 Red. masses -- 2.4491 1.6392 3.1605 Frc consts -- 1.3062 0.9948 1.9943 IR Inten -- 13.9023 6.1824 57.7175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.01 0.01 -0.11 -0.05 -0.11 -0.02 2 6 -0.00 0.00 0.00 -0.01 -0.01 0.12 0.11 0.09 0.02 3 6 -0.01 0.02 0.01 -0.01 -0.02 0.02 0.03 0.07 -0.00 4 6 0.00 0.00 0.01 0.01 0.01 -0.12 -0.06 -0.02 -0.02 5 1 -0.00 -0.00 -0.01 -0.01 0.01 0.21 -0.11 -0.13 0.05 6 1 -0.02 -0.02 -0.01 0.32 0.39 0.08 0.06 0.05 0.01 7 1 0.03 0.03 -0.01 -0.24 -0.33 0.14 -0.05 -0.10 0.04 8 6 -0.01 0.00 0.01 0.00 0.00 0.09 -0.07 -0.01 0.02 9 8 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.00 10 8 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.11 0.05 -0.00 11 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.27 0.07 -0.00 12 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.14 -0.11 0.00 13 1 0.01 0.02 -0.00 0.01 0.03 -0.00 -0.21 -0.42 -0.00 14 1 0.00 0.01 -0.00 0.00 0.02 -0.01 0.04 -0.14 0.05 15 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.15 -0.05 16 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.39 0.17 -0.03 17 1 -0.00 -0.01 -0.00 -0.03 -0.01 -0.00 0.39 0.17 0.03 18 1 0.03 -0.02 0.00 0.08 -0.24 0.09 -0.04 -0.16 0.01 19 1 0.03 0.01 0.01 -0.01 0.27 0.10 -0.08 -0.07 0.02 20 8 0.01 -0.06 -0.00 0.03 -0.02 0.00 -0.01 0.04 -0.01 21 6 0.03 0.12 0.22 -0.02 0.03 -0.02 0.03 -0.05 0.03 22 6 -0.11 0.04 -0.20 -0.01 0.02 0.01 0.02 -0.05 -0.04 23 8 0.05 -0.06 -0.02 -0.01 -0.01 -0.00 -0.03 0.03 0.02 24 1 -0.08 -0.06 -0.22 -0.01 0.04 0.03 0.01 -0.03 -0.04 25 1 -0.10 -0.22 -0.52 -0.00 0.00 -0.00 0.03 -0.05 -0.03 26 1 0.26 -0.02 0.60 -0.00 0.04 -0.01 0.01 -0.06 0.01 27 1 0.11 0.02 0.20 0.00 -0.00 -0.02 0.02 -0.03 0.05 28 1 -0.02 0.01 -0.00 -0.32 0.20 -0.07 0.09 0.14 -0.01 29 1 0.01 -0.00 -0.00 0.30 -0.21 -0.08 0.18 0.05 -0.02 34 35 36 A A A Frequencies -- 1054.4096 1057.9339 1087.4120 Red. masses -- 4.2590 4.8023 3.7418 Frc consts -- 2.7898 3.1668 2.6068 IR Inten -- 40.3736 16.7171 96.4585 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.04 0.06 0.03 -0.03 -0.13 -0.21 0.01 2 6 -0.08 -0.04 -0.04 -0.07 -0.03 0.01 0.13 0.22 -0.01 3 6 -0.08 -0.11 0.06 -0.03 -0.08 -0.11 0.02 0.07 0.00 4 6 0.04 0.08 0.02 0.03 0.04 0.02 -0.08 0.03 -0.00 5 1 0.00 -0.02 -0.03 0.03 0.02 -0.08 -0.20 -0.26 0.02 6 1 0.10 0.03 -0.02 0.01 -0.04 -0.03 0.13 0.03 -0.02 7 1 0.23 0.17 -0.02 0.11 0.13 -0.05 0.12 0.01 0.03 8 6 -0.06 0.00 -0.04 -0.03 0.00 0.02 0.01 -0.00 -0.01 9 8 0.00 0.03 0.01 0.00 0.02 -0.00 -0.01 -0.01 0.00 10 8 -0.09 0.02 0.01 -0.05 0.01 -0.00 0.11 0.01 0.00 11 6 0.14 0.02 0.00 0.08 0.01 -0.00 -0.09 -0.03 0.00 12 6 -0.06 -0.05 -0.00 -0.03 -0.03 0.00 0.02 0.04 -0.00 13 1 -0.09 -0.17 0.00 -0.05 -0.09 -0.00 0.01 0.02 0.00 14 1 0.01 -0.07 0.02 0.01 -0.04 0.01 0.04 0.06 -0.01 15 1 0.02 -0.06 -0.02 0.01 -0.04 -0.01 0.04 0.06 0.01 16 1 0.19 0.08 -0.02 0.11 0.04 -0.01 -0.09 -0.05 0.01 17 1 0.20 0.07 0.02 0.11 0.04 0.01 -0.08 -0.05 -0.01 18 1 0.27 0.16 -0.04 0.24 0.02 0.01 -0.36 -0.21 -0.01 19 1 0.37 -0.01 -0.03 0.20 0.12 0.02 -0.32 -0.26 -0.01 20 8 0.07 -0.22 0.01 -0.02 0.10 0.06 0.03 -0.11 0.01 21 6 -0.16 0.26 -0.10 0.08 -0.17 -0.06 -0.06 0.06 -0.08 22 6 0.02 0.04 0.11 -0.18 0.33 0.04 -0.03 0.12 0.07 23 8 0.04 -0.05 -0.06 0.15 -0.21 0.03 0.07 -0.13 0.00 24 1 0.03 0.05 0.05 -0.12 0.12 0.28 0.00 0.02 0.14 25 1 0.04 0.05 0.13 -0.34 0.21 -0.13 -0.09 0.08 0.01 26 1 0.02 0.37 0.04 -0.12 -0.33 -0.19 -0.01 0.07 -0.03 27 1 0.01 0.02 -0.25 -0.12 0.07 0.15 -0.01 -0.02 -0.09 28 1 0.07 -0.13 0.04 -0.03 0.02 -0.02 0.23 0.21 0.01 29 1 -0.04 0.05 0.03 -0.04 -0.09 -0.04 0.18 0.27 0.01 37 38 39 A A A Frequencies -- 1125.3655 1135.2136 1151.8374 Red. masses -- 1.9286 2.1923 1.7988 Frc consts -- 1.4391 1.6646 1.4061 IR Inten -- 13.5577 19.3651 23.4744 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.12 0.01 -0.01 -0.01 -0.02 -0.04 0.02 2 6 -0.00 -0.03 -0.09 0.01 0.00 0.01 -0.01 0.03 -0.01 3 6 0.03 0.05 0.15 0.03 0.04 -0.02 -0.03 -0.08 0.03 4 6 -0.01 -0.02 -0.11 -0.02 -0.01 0.01 0.01 0.02 -0.01 5 1 -0.03 -0.02 0.21 -0.03 -0.04 -0.02 0.00 0.01 0.02 6 1 0.19 0.29 0.07 -0.03 -0.05 -0.01 0.08 0.06 0.00 7 1 -0.22 -0.31 0.12 0.01 0.02 -0.01 0.05 0.00 0.02 8 6 0.00 0.00 -0.11 -0.02 0.01 0.01 -0.03 -0.01 -0.02 9 8 0.00 -0.00 0.02 0.00 0.05 -0.00 0.00 0.01 0.00 10 8 -0.01 -0.01 0.01 0.01 -0.10 -0.00 0.03 0.00 0.00 11 6 0.00 0.02 0.01 -0.03 0.22 0.00 -0.02 0.02 0.00 12 6 0.01 -0.02 -0.00 0.08 -0.17 -0.00 0.01 -0.01 -0.00 13 1 0.02 0.04 0.01 0.22 0.43 0.00 0.02 0.03 0.00 14 1 -0.04 -0.04 -0.00 -0.47 -0.22 -0.07 -0.03 -0.01 -0.01 15 1 -0.04 -0.01 0.01 -0.47 -0.23 0.08 -0.03 -0.01 0.01 16 1 -0.01 0.03 -0.00 -0.01 0.21 0.02 0.01 0.02 0.00 17 1 0.01 0.01 -0.00 -0.02 0.21 -0.01 0.01 0.01 -0.00 18 1 -0.34 0.20 -0.06 0.03 -0.04 0.01 -0.00 0.00 -0.01 19 1 0.32 -0.16 -0.07 -0.07 0.01 0.01 0.15 -0.04 -0.00 20 8 -0.01 0.03 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.01 21 6 -0.00 -0.03 -0.00 -0.01 0.01 -0.01 0.14 0.07 -0.03 22 6 -0.00 0.04 -0.01 0.00 0.01 0.01 -0.12 -0.09 0.03 23 8 0.01 -0.05 -0.02 0.00 -0.01 0.01 0.03 0.03 -0.04 24 1 0.01 -0.03 0.07 0.01 -0.01 0.01 -0.22 0.34 -0.22 25 1 -0.12 0.14 0.08 0.00 -0.01 -0.02 0.36 -0.06 0.20 26 1 0.07 -0.11 0.13 -0.01 0.03 -0.02 -0.13 -0.41 -0.07 27 1 0.01 -0.05 0.03 0.00 -0.01 -0.02 -0.17 0.46 0.18 28 1 -0.23 -0.27 0.07 -0.02 0.03 -0.01 0.06 0.01 0.02 29 1 0.10 0.22 0.09 -0.08 -0.03 -0.00 0.17 0.07 -0.00 40 41 42 A A A Frequencies -- 1154.3854 1178.2176 1192.7313 Red. masses -- 2.8997 1.5461 3.5386 Frc consts -- 2.2767 1.2646 2.9660 IR Inten -- 145.6003 2.8743 339.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.02 0.00 0.00 -0.00 0.05 -0.00 0.01 2 6 -0.01 -0.07 0.01 0.00 0.00 0.01 0.00 0.07 0.01 3 6 0.21 0.22 -0.03 0.00 0.00 -0.01 -0.10 -0.12 -0.01 4 6 -0.10 -0.04 0.01 -0.00 0.00 0.00 0.03 0.03 0.01 5 1 -0.22 -0.31 0.00 -0.00 -0.00 -0.01 0.07 0.11 -0.02 6 1 -0.05 -0.13 -0.04 -0.00 -0.01 -0.00 0.04 0.04 0.01 7 1 -0.03 -0.07 0.04 0.00 0.01 -0.00 0.07 0.07 -0.03 8 6 0.07 0.02 0.02 0.00 0.00 0.01 0.33 0.12 -0.02 9 8 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 0.00 10 8 -0.07 0.00 -0.00 -0.00 -0.00 -0.05 -0.19 -0.10 0.00 11 6 0.04 -0.03 -0.00 0.00 -0.00 0.17 0.07 0.01 -0.00 12 6 -0.01 0.02 0.00 -0.00 0.00 -0.12 0.00 -0.01 0.00 13 1 -0.03 -0.06 -0.00 0.00 -0.00 0.25 0.01 0.03 -0.00 14 1 0.07 0.03 0.01 -0.15 -0.36 0.11 -0.00 -0.02 0.01 15 1 0.07 0.02 -0.02 0.15 0.36 0.11 -0.01 -0.03 -0.01 16 1 -0.02 -0.04 -0.00 -0.37 0.36 -0.14 -0.17 -0.03 -0.01 17 1 -0.03 -0.03 0.01 0.37 -0.35 -0.15 -0.18 -0.02 0.01 18 1 -0.07 0.04 0.02 -0.02 -0.00 0.00 -0.66 -0.08 -0.01 19 1 -0.26 0.09 -0.00 0.01 0.00 0.00 -0.45 -0.09 0.00 20 8 -0.02 -0.10 0.02 0.00 -0.00 0.00 0.01 0.01 -0.00 21 6 0.04 0.07 -0.06 -0.00 0.00 0.00 0.01 0.01 0.01 22 6 -0.07 -0.01 0.05 0.00 -0.00 0.00 -0.01 -0.00 0.00 23 8 0.02 -0.05 0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 24 1 -0.10 0.18 -0.05 -0.00 0.00 0.00 -0.03 0.06 -0.00 25 1 0.22 -0.07 0.06 0.00 -0.01 -0.01 0.02 -0.02 -0.01 26 1 -0.08 -0.18 -0.07 -0.00 0.01 -0.01 -0.02 0.02 -0.03 27 1 -0.08 0.21 0.04 0.00 -0.00 -0.00 -0.01 0.03 0.01 28 1 -0.34 -0.04 -0.05 -0.01 0.01 -0.00 -0.14 0.03 0.02 29 1 -0.48 -0.12 0.03 0.00 -0.01 -0.00 0.03 0.04 -0.02 43 44 45 A A A Frequencies -- 1210.5106 1231.8350 1246.3513 Red. masses -- 1.2722 1.2588 1.4249 Frc consts -- 1.0984 1.1254 1.3041 IR Inten -- 12.5575 12.7677 60.3920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 0.01 -0.00 2 6 0.00 -0.00 0.07 0.01 -0.01 -0.04 0.03 -0.03 0.03 3 6 0.03 0.01 -0.09 -0.04 0.04 0.05 -0.08 0.09 -0.05 4 6 -0.01 0.00 0.04 0.02 -0.01 -0.02 0.04 -0.03 0.01 5 1 -0.03 -0.05 -0.09 0.04 0.05 0.05 0.09 0.11 -0.04 6 1 -0.04 -0.11 -0.03 -0.02 0.06 0.03 -0.13 -0.01 0.03 7 1 0.05 0.09 -0.03 -0.07 -0.05 0.00 -0.09 0.04 -0.06 8 6 -0.02 -0.01 -0.07 0.00 0.00 0.02 -0.00 -0.00 -0.02 9 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 1 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 -0.43 -0.03 0.00 0.19 0.04 -0.00 -0.17 -0.03 0.01 19 1 0.48 0.04 -0.01 -0.20 -0.04 -0.01 0.14 0.03 -0.01 20 8 0.02 -0.01 0.00 0.03 0.01 -0.03 0.01 -0.04 -0.01 21 6 -0.02 -0.01 0.02 -0.01 -0.00 0.04 0.06 0.05 0.02 22 6 -0.02 -0.01 0.02 -0.08 -0.03 -0.00 -0.02 -0.00 -0.04 23 8 0.00 0.02 -0.00 0.04 -0.01 -0.01 -0.01 -0.04 0.04 24 1 -0.07 0.17 0.08 -0.16 0.28 0.05 0.10 -0.39 -0.40 25 1 0.13 -0.23 -0.20 0.13 -0.06 0.02 -0.19 0.43 0.43 26 1 -0.08 0.23 -0.20 -0.17 0.40 -0.40 -0.13 0.11 -0.24 27 1 0.08 -0.15 0.06 0.25 -0.38 0.41 0.02 0.09 0.14 28 1 -0.37 0.05 -0.01 0.14 -0.06 0.01 -0.01 0.04 -0.02 29 1 0.30 -0.06 -0.02 -0.07 0.05 0.02 0.11 -0.06 -0.00 46 47 48 A A A Frequencies -- 1272.4313 1296.3138 1322.7756 Red. masses -- 2.2760 1.1005 1.1271 Frc consts -- 2.1711 1.0896 1.1620 IR Inten -- 63.3561 0.9106 7.2034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.06 2 6 0.05 -0.06 0.01 -0.00 0.00 0.00 -0.02 -0.00 0.05 3 6 -0.20 0.21 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.04 4 6 0.08 -0.07 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 5 1 0.20 0.25 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.07 6 1 -0.26 0.05 0.10 0.00 0.00 0.00 -0.00 0.02 0.00 7 1 -0.27 0.01 -0.11 0.00 -0.00 0.00 0.02 -0.03 0.02 8 6 0.01 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.03 9 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 8 -0.01 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.08 -0.21 0.05 0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.09 0.21 0.05 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 0.00 0.63 0.18 0.00 -0.03 -0.01 0.00 17 1 -0.00 -0.00 -0.00 -0.63 -0.18 0.01 -0.02 -0.00 -0.00 18 1 -0.04 -0.01 0.01 0.00 -0.00 0.00 -0.32 -0.15 0.01 19 1 0.02 0.01 -0.01 -0.00 0.00 0.00 0.42 0.17 0.02 20 8 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.00 21 6 -0.02 -0.02 -0.05 -0.00 0.00 -0.00 -0.02 0.01 -0.02 22 6 0.02 -0.00 0.06 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 23 8 0.04 -0.01 -0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 24 1 -0.04 0.20 0.25 -0.00 0.00 0.00 -0.04 0.10 0.11 25 1 0.21 -0.33 -0.25 -0.00 0.00 0.00 -0.01 0.08 0.09 26 1 0.09 -0.27 0.22 0.00 -0.00 0.00 0.05 -0.05 0.10 27 1 -0.11 0.09 -0.23 0.00 -0.00 0.00 0.06 -0.10 0.12 28 1 0.23 -0.00 -0.02 0.01 0.00 -0.00 0.55 0.20 -0.03 29 1 0.20 -0.04 0.00 -0.01 -0.00 -0.00 -0.44 -0.19 -0.03 49 50 51 A A A Frequencies -- 1329.8548 1374.2984 1381.2179 Red. masses -- 1.8274 1.3322 1.3121 Frc consts -- 1.9041 1.4825 1.4748 IR Inten -- 205.5181 3.2103 3.0916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 0.01 -0.01 -0.00 0.01 0.02 0.00 0.01 2 6 -0.11 -0.03 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 3 6 0.09 0.05 -0.01 -0.00 0.01 -0.07 -0.00 -0.01 -0.03 4 6 -0.01 -0.01 0.00 0.00 -0.00 0.02 0.01 0.01 0.01 5 1 -0.03 -0.05 -0.01 0.01 -0.00 -0.11 -0.01 -0.05 -0.03 6 1 -0.03 -0.06 -0.02 0.02 -0.04 -0.01 -0.04 -0.04 -0.02 7 1 -0.03 -0.04 0.03 -0.03 0.05 -0.03 -0.05 -0.00 0.00 8 6 0.14 0.05 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 9 8 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 8 -0.03 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.03 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 12 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.02 0.00 14 1 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.01 15 1 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 16 1 -0.20 -0.05 0.01 -0.02 -0.00 0.00 0.04 0.01 -0.00 17 1 -0.20 -0.05 -0.01 -0.02 -0.01 -0.00 0.04 0.01 0.00 18 1 0.50 0.13 -0.04 0.10 0.04 -0.01 -0.03 -0.00 0.00 19 1 0.38 0.07 0.04 -0.05 -0.02 -0.00 -0.07 -0.03 -0.01 20 8 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 0.03 0.03 21 6 0.00 0.00 -0.00 -0.04 0.03 -0.03 -0.03 0.03 -0.13 22 6 -0.00 0.01 0.01 0.02 -0.07 -0.11 -0.01 0.00 0.07 23 8 -0.01 -0.00 0.00 0.02 -0.01 0.03 -0.01 0.01 -0.01 24 1 0.02 -0.07 -0.07 -0.13 0.38 0.52 0.08 -0.25 -0.30 25 1 0.00 -0.01 -0.02 -0.07 0.36 0.40 0.09 -0.11 -0.03 26 1 -0.02 0.01 -0.03 0.15 -0.10 0.28 0.19 -0.27 0.32 27 1 0.02 -0.02 0.01 0.05 -0.09 0.15 0.24 -0.37 0.60 28 1 0.32 0.02 0.01 -0.19 -0.03 -0.00 -0.04 -0.02 0.01 29 1 0.53 0.09 -0.01 0.16 0.03 0.00 0.10 0.01 -0.01 52 53 54 A A A Frequencies -- 1396.8416 1408.9526 1414.0109 Red. masses -- 1.3328 1.3439 1.5227 Frc consts -- 1.5322 1.5719 1.7938 IR Inten -- 0.9366 12.3169 25.6254 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.04 0.00 0.00 -0.12 -0.00 0.00 2 6 -0.08 -0.01 0.00 -0.05 -0.00 0.00 0.13 -0.00 -0.00 3 6 0.03 0.02 -0.00 0.04 0.03 -0.00 -0.04 -0.01 0.00 4 6 -0.01 -0.01 0.00 -0.10 -0.11 0.01 -0.03 -0.04 0.00 5 1 0.00 0.02 -0.01 0.16 0.47 -0.05 0.07 0.18 -0.01 6 1 0.02 -0.01 -0.00 0.41 0.33 0.20 0.15 0.17 0.10 7 1 0.02 -0.01 0.00 0.40 0.30 -0.24 0.16 0.15 -0.12 8 6 0.04 0.00 -0.00 -0.03 -0.00 0.00 0.06 0.01 -0.00 9 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 10 8 -0.03 0.02 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 11 6 -0.10 -0.06 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 12 6 -0.01 -0.07 -0.00 0.01 0.02 0.00 -0.04 -0.06 -0.00 13 1 0.11 0.33 0.00 -0.03 -0.11 -0.00 0.07 0.33 0.00 14 1 0.14 0.19 -0.13 -0.06 -0.05 0.03 0.22 0.16 -0.09 15 1 0.14 0.19 0.13 -0.06 -0.05 -0.03 0.22 0.16 0.09 16 1 0.49 0.19 -0.06 -0.06 -0.03 0.01 0.04 0.04 -0.01 17 1 0.49 0.19 0.06 -0.06 -0.03 -0.01 0.04 0.04 0.01 18 1 -0.10 0.02 -0.02 -0.10 -0.00 -0.01 0.31 0.03 0.02 19 1 -0.10 0.01 0.03 -0.10 -0.01 0.01 0.31 0.03 -0.02 20 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 22 6 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.01 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 1 -0.01 0.03 0.04 0.00 0.00 -0.03 0.01 -0.02 -0.06 25 1 -0.01 0.03 0.02 -0.02 -0.01 -0.01 -0.00 -0.03 -0.03 26 1 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.02 -0.03 0.03 27 1 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.02 -0.02 0.05 28 1 0.22 0.01 0.02 0.12 -0.02 0.03 -0.38 0.01 -0.07 29 1 0.24 0.01 -0.03 0.15 -0.01 -0.03 -0.39 0.01 0.07 55 56 57 A A A Frequencies -- 1426.8873 1469.0939 1479.1635 Red. masses -- 1.4545 1.0801 1.0876 Frc consts -- 1.7448 1.3735 1.4021 IR Inten -- 3.2090 9.8321 14.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.00 -0.00 -0.07 -0.00 0.02 -0.04 0.00 2 6 -0.05 0.00 0.00 0.02 0.04 0.00 0.01 -0.07 0.00 3 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 4 6 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.01 5 1 -0.01 -0.02 0.00 -0.03 -0.08 -0.01 0.07 0.21 0.08 6 1 -0.02 -0.03 -0.02 -0.04 0.08 0.06 0.06 -0.21 -0.14 7 1 -0.02 -0.03 0.02 -0.06 0.07 -0.07 0.19 -0.19 0.19 8 6 -0.07 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 9 8 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 10 8 0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.08 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.10 -0.09 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.06 0.46 0.00 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.39 0.18 -0.07 0.01 -0.01 0.01 0.01 -0.00 0.00 15 1 0.39 0.18 0.07 0.01 -0.01 -0.01 0.01 -0.00 -0.00 16 1 -0.34 -0.13 0.06 -0.01 0.01 -0.00 -0.01 -0.01 0.01 17 1 -0.35 -0.13 -0.06 -0.01 0.01 0.00 -0.01 -0.01 -0.01 18 1 -0.14 -0.04 0.01 -0.08 0.48 -0.38 -0.07 0.24 -0.20 19 1 -0.14 -0.04 -0.01 -0.06 0.47 0.40 -0.07 0.24 0.21 20 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.02 -0.01 25 1 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 26 1 -0.00 0.01 -0.01 0.03 0.04 0.01 0.02 0.01 0.01 27 1 -0.00 0.00 -0.01 -0.03 0.03 0.03 -0.01 0.01 0.03 28 1 0.13 -0.02 0.03 -0.02 -0.24 0.19 -0.04 0.40 -0.33 29 1 0.14 -0.01 -0.04 -0.03 -0.24 -0.19 -0.01 0.40 0.34 58 59 60 A A A Frequencies -- 1487.0306 1487.3039 1492.2741 Red. masses -- 1.0501 1.0386 1.0714 Frc consts -- 1.3681 1.3537 1.4057 IR Inten -- 4.1233 7.3433 3.8451 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 0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.00 0.03 -0.03 0.00 4 6 -0.00 -0.01 -0.05 -0.00 -0.00 -0.00 0.04 -0.02 -0.00 5 1 -0.01 0.06 0.68 -0.00 0.00 0.01 -0.13 -0.36 0.08 6 1 -0.48 0.04 0.04 -0.01 0.00 0.00 -0.26 0.42 0.28 7 1 0.50 -0.03 0.07 0.01 -0.00 0.00 -0.18 0.36 -0.34 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.01 0.00 -0.00 0.71 -0.00 -0.00 0.00 14 1 -0.01 0.00 -0.00 0.49 0.04 0.04 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 -0.49 -0.04 0.05 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.01 -0.04 0.00 -0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.01 0.04 0.00 -0.00 -0.01 -0.01 18 1 0.02 -0.02 0.02 0.00 -0.00 0.00 -0.03 0.03 -0.03 19 1 -0.00 -0.04 -0.03 -0.00 0.00 -0.00 -0.03 0.03 0.03 20 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 23 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 24 1 0.00 -0.03 0.07 -0.00 0.00 0.00 0.01 -0.06 0.05 25 1 0.06 0.02 0.03 0.00 0.00 0.00 0.08 0.00 0.02 26 1 0.03 0.02 0.02 0.00 0.00 0.00 0.02 0.04 0.00 27 1 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.02 0.03 0.02 28 1 -0.05 -0.09 0.06 -0.00 -0.00 0.00 0.00 0.26 -0.20 29 1 0.06 -0.07 -0.07 0.00 -0.00 -0.00 0.01 0.26 0.21 61 62 63 A A A Frequencies -- 1498.7266 1517.6012 1518.3313 Red. masses -- 1.0475 1.0877 1.0839 Frc consts -- 1.3862 1.4759 1.4722 IR Inten -- 3.2781 3.0063 6.6645 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 0.01 -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 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 5 1 0.00 0.00 -0.00 0.03 0.07 -0.08 -0.00 -0.00 -0.00 6 1 0.00 -0.00 -0.00 0.11 -0.05 -0.04 -0.00 0.00 0.00 7 1 0.00 -0.00 0.00 -0.01 -0.04 0.04 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 9 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 8 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 11 6 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.04 -0.06 -0.00 12 6 0.03 -0.04 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 13 1 -0.06 -0.29 -0.00 0.00 -0.00 0.00 -0.03 -0.17 -0.00 14 1 -0.22 0.41 -0.34 0.00 -0.00 0.00 -0.11 0.23 -0.19 15 1 -0.21 0.41 0.35 -0.00 -0.00 -0.00 -0.10 0.23 0.19 16 1 0.06 -0.27 0.21 -0.00 0.00 -0.00 -0.26 0.42 -0.37 17 1 0.05 -0.27 -0.21 0.00 0.00 0.00 -0.26 0.41 0.38 18 1 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.00 -0.00 19 1 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 -0.00 0.00 20 8 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 -0.05 0.03 -0.04 0.00 -0.00 0.00 23 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 -0.00 0.08 -0.47 0.37 -0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.58 -0.02 0.10 -0.00 -0.00 -0.00 26 1 0.00 0.00 0.00 0.19 0.29 0.04 0.00 0.00 0.00 27 1 -0.00 0.00 0.00 -0.20 0.22 0.20 -0.00 0.00 0.00 28 1 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 29 1 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.01 0.01 64 65 66 A A A Frequencies -- 1527.4293 1775.8635 3001.8029 Red. masses -- 1.0991 11.4931 1.0731 Frc consts -- 1.5107 21.3553 5.6970 IR Inten -- 0.2358 232.7666 42.6129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.04 -0.04 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 0.02 -0.00 6 1 -0.02 0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 0.02 7 1 -0.02 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.02 8 6 0.00 0.00 0.00 -0.24 0.74 0.01 0.00 0.00 -0.00 9 8 -0.00 0.00 -0.00 0.12 -0.48 -0.00 -0.00 0.00 0.00 10 8 -0.00 -0.00 -0.00 0.02 -0.04 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.03 0.02 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 -0.00 0.02 0.06 0.00 0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 -0.02 -0.03 0.01 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.12 0.04 0.04 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.12 0.04 -0.04 0.00 -0.00 0.00 18 1 0.01 -0.04 0.03 0.16 -0.12 0.09 -0.00 0.00 0.00 19 1 0.01 -0.04 -0.03 0.16 -0.11 -0.09 -0.00 0.00 -0.01 20 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.06 -0.04 0.00 0.00 0.00 0.03 0.03 0.01 22 6 0.03 -0.02 0.03 -0.00 -0.00 0.00 -0.06 -0.01 -0.01 23 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.05 0.28 -0.22 0.00 -0.00 0.00 0.79 0.21 0.03 25 1 -0.34 -0.02 -0.08 0.00 -0.00 0.00 -0.04 -0.11 0.09 26 1 0.36 0.46 0.12 -0.00 -0.00 -0.00 0.06 -0.02 -0.04 27 1 -0.33 0.37 0.35 0.00 -0.00 -0.00 -0.43 -0.32 -0.01 28 1 0.02 -0.00 0.00 -0.04 0.02 0.01 -0.00 -0.00 0.00 29 1 0.01 0.00 -0.00 -0.04 0.02 -0.01 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3011.5010 3035.0261 3040.7073 Red. masses -- 1.0643 1.0349 1.0357 Frc consts -- 5.6870 5.6164 5.6418 IR Inten -- 63.4432 18.8235 11.5335 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 0.01 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.00 5 1 -0.03 0.01 -0.00 0.00 -0.00 0.00 0.49 -0.23 0.02 6 1 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.06 0.27 -0.48 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.37 0.45 8 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.58 -0.16 -0.00 -0.00 0.00 0.00 14 1 0.00 -0.00 -0.00 -0.10 0.30 0.47 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 -0.11 0.31 -0.46 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.05 0.07 19 1 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 0.04 -0.05 20 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 -0.03 -0.05 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.04 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 24 1 0.49 0.13 0.02 -0.00 -0.00 -0.00 0.05 0.01 0.00 25 1 -0.04 -0.14 0.11 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 1 -0.23 0.09 0.17 0.00 -0.00 -0.00 -0.01 0.01 0.01 27 1 0.63 0.47 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.09 -0.13 29 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.08 0.11 70 71 72 A A A Frequencies -- 3047.3914 3050.5965 3059.2416 Red. masses -- 1.0592 1.0578 1.0595 Frc consts -- 5.7952 5.8000 5.8422 IR Inten -- 3.9167 13.4494 22.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 0.00 -0.01 -0.00 0.00 -0.02 -0.00 2 6 -0.00 0.02 0.00 -0.00 0.01 0.00 0.01 -0.06 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 5 1 -0.09 0.04 -0.00 -0.02 0.01 -0.00 0.11 -0.05 0.01 6 1 0.01 -0.05 0.09 0.00 -0.01 0.02 -0.01 0.04 -0.06 7 1 0.01 -0.06 -0.08 0.00 -0.01 -0.01 -0.01 0.05 0.06 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.01 0.00 0.01 -0.06 -0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 13 1 -0.02 0.01 0.00 0.11 -0.04 -0.00 0.01 -0.00 -0.00 14 1 -0.00 0.01 0.01 0.01 -0.03 -0.05 0.00 -0.00 -0.00 15 1 -0.00 0.01 -0.01 0.01 -0.03 0.05 0.00 -0.00 0.00 16 1 0.02 -0.07 -0.11 -0.10 0.37 0.57 -0.01 0.02 0.03 17 1 0.02 -0.07 0.11 -0.11 0.38 -0.56 -0.01 0.02 -0.03 18 1 -0.06 0.39 0.57 -0.01 0.07 0.10 -0.02 0.16 0.23 19 1 -0.05 0.34 -0.47 -0.01 0.06 -0.08 -0.02 0.14 -0.19 20 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 27 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.14 -0.20 0.01 -0.05 -0.07 -0.06 0.37 0.54 29 1 0.02 -0.12 0.17 0.01 -0.05 0.06 -0.07 0.36 -0.51 73 74 75 A A A Frequencies -- 3076.2982 3079.4376 3082.8098 Red. masses -- 1.1000 1.0967 1.1068 Frc consts -- 6.1336 6.1273 6.1976 IR Inten -- 0.0529 43.1019 1.4968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.00 -0.02 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 7 1 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 14 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.21 -0.31 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.22 -0.31 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.09 0.33 0.48 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.34 0.47 18 1 -0.05 0.33 0.44 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.07 -0.40 0.52 -0.00 0.01 -0.02 -0.00 0.00 -0.01 20 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 -0.07 0.01 0.05 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 -0.00 -0.00 0.07 0.02 0.00 0.00 0.00 0.00 25 1 -0.00 -0.01 0.00 -0.04 -0.15 0.12 0.00 0.00 -0.00 26 1 0.02 -0.01 -0.01 0.68 -0.33 -0.56 -0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 0.19 0.16 0.02 0.00 0.00 -0.00 28 1 0.04 -0.20 -0.27 -0.00 0.01 0.01 -0.00 0.00 0.00 29 1 -0.04 0.22 -0.29 0.00 -0.01 0.01 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3097.9096 3099.1141 3102.6706 Red. masses -- 1.1034 1.1005 1.0971 Frc consts -- 6.2389 6.2275 6.2225 IR Inten -- 5.1538 25.5207 28.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.03 0.00 -0.00 0.00 0.01 -0.01 0.00 5 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.07 0.03 -0.00 6 1 -0.02 0.11 -0.18 -0.00 0.00 -0.00 -0.00 0.02 -0.04 7 1 0.02 -0.12 -0.14 0.00 -0.00 -0.00 -0.00 0.03 0.03 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.07 0.05 0.00 0.00 -0.00 -0.00 13 1 -0.01 0.00 0.00 0.76 -0.20 -0.01 -0.01 0.00 -0.00 14 1 0.00 -0.00 -0.00 0.06 -0.22 -0.35 -0.00 0.00 0.00 15 1 -0.00 0.01 -0.01 0.06 -0.23 0.35 -0.00 0.00 -0.00 16 1 -0.00 -0.00 -0.00 0.01 -0.06 -0.09 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.02 -0.06 0.09 -0.00 0.00 -0.00 18 1 -0.03 0.20 0.26 0.00 -0.00 -0.00 -0.00 0.00 0.01 19 1 0.03 -0.23 0.29 0.00 -0.00 0.01 0.00 -0.00 0.00 20 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.05 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.20 0.05 0.02 25 1 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.18 0.72 -0.60 26 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.10 -0.05 -0.08 27 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.09 0.07 0.01 28 1 -0.05 0.33 0.45 -0.00 0.00 0.00 -0.00 0.01 0.01 29 1 0.07 -0.36 0.47 0.00 -0.00 0.01 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3110.5902 3111.8418 3113.5453 Red. masses -- 1.1057 1.1027 1.1026 Frc consts -- 6.3033 6.2913 6.2977 IR Inten -- 36.5697 25.1769 20.5702 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 -0.01 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.07 0.06 0.00 -0.00 0.00 -0.09 5 1 0.00 -0.00 0.00 0.74 -0.32 0.04 0.07 -0.03 -0.01 6 1 -0.00 0.01 -0.01 0.02 -0.15 0.28 0.07 -0.37 0.62 7 1 0.00 -0.01 -0.01 0.04 -0.29 -0.36 -0.08 0.40 0.46 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 0.00 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.10 0.33 0.48 0.00 -0.00 -0.00 -0.00 0.01 0.01 15 1 0.11 -0.34 0.47 -0.00 0.00 -0.00 0.00 -0.01 0.01 16 1 -0.05 0.22 0.31 0.00 -0.00 -0.00 -0.00 0.00 0.01 17 1 0.06 -0.22 0.31 -0.00 0.00 -0.00 0.00 -0.00 0.01 18 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.04 0.05 19 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.05 20 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 23 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 0.05 0.01 0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.00 0.02 0.07 -0.06 0.00 0.01 -0.00 26 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.11 0.15 29 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.12 0.16 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 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 -- 1043.762278 5491.318781 6055.497587 X 0.999923 0.012440 0.000168 Y -0.012440 0.999921 -0.001830 Z -0.000191 0.001828 0.999998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08298 0.01577 0.01430 Rotational constants (GHZ): 1.72907 0.32865 0.29803 Zero-point vibrational energy 648564.6 (Joules/Mol) 155.01065 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.89 64.65 79.56 97.03 129.85 (Kelvin) 152.51 208.83 258.42 313.03 320.64 327.59 373.22 442.05 475.88 543.99 572.49 670.65 806.15 850.50 923.21 950.83 1058.91 1103.73 1141.43 1170.07 1240.56 1261.92 1298.12 1351.88 1365.13 1368.93 1460.24 1488.95 1517.06 1522.13 1564.54 1619.15 1633.32 1657.24 1660.90 1695.19 1716.07 1741.65 1772.34 1793.22 1830.74 1865.11 1903.18 1913.36 1977.31 1987.26 2009.74 2027.17 2034.45 2052.97 2113.70 2128.19 2139.51 2139.90 2147.05 2156.33 2183.49 2184.54 2197.63 2555.07 4318.92 4332.88 4366.73 4374.90 4384.52 4389.13 4401.57 4426.11 4430.62 4435.48 4457.20 4458.93 4464.05 4475.45 4477.25 4479.70 Zero-point correction= 0.247025 (Hartree/Particle) Thermal correction to Energy= 0.266765 Thermal correction to Enthalpy= 0.267898 Thermal correction to Gibbs Free Energy= 0.191212 Sum of electronic and zero-point Energies= -653.456645 Sum of electronic and thermal Energies= -653.436906 Sum of electronic and thermal Enthalpies= -653.435772 Sum of electronic and thermal Free Energies= -653.512459 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.397 60.695 134.417 Electronic 0.000 0.000 0.000 Translational 1.067 2.981 42.510 Rotational 1.067 2.981 32.463 Vibrational 165.263 54.733 59.444 Vibration 1 0.712 1.986 7.286 Vibration 2 0.713 1.982 5.391 Vibration 3 0.714 1.979 4.980 Vibration 4 0.716 1.975 4.588 Vibration 5 0.719 1.966 4.013 Vibration 6 0.722 1.957 3.698 Vibration 7 0.731 1.932 3.086 Vibration 8 0.742 1.903 2.678 Vibration 9 0.756 1.865 2.316 Vibration 10 0.758 1.860 2.271 Vibration 11 0.760 1.854 2.232 Vibration 12 0.775 1.817 1.992 Vibration 13 0.800 1.753 1.690 Vibration 14 0.813 1.719 1.562 Vibration 15 0.843 1.645 1.337 Vibration 16 0.857 1.613 1.253 Vibration 17 0.908 1.495 1.007 Vibration 18 0.989 1.324 0.747 Vibration 19 1.018 1.267 0.678 Vibration 20 1.068 1.174 0.577 Vibration 21 1.087 1.139 0.543 Vibration 22 1.167 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.565279D-73 -73.247737 -168.659148 Total V=0 0.240110D+22 21.380410 49.230214 Vib (Bot) 0.127162D-87 -87.895644 -202.387199 Vib (Bot) 1 0.143819D+02 1.157816 2.665969 Vib (Bot) 2 0.553029D+01 0.742748 1.710239 Vib (Bot) 3 0.449057D+01 0.652301 1.501979 Vib (Bot) 4 0.367830D+01 0.565647 1.302451 Vib (Bot) 5 0.274190D+01 0.438052 1.008651 Vib (Bot) 6 0.232974D+01 0.367307 0.845755 Vib (Bot) 7 0.169029D+01 0.227961 0.524899 Vib (Bot) 8 0.135571D+01 0.132168 0.304328 Vib (Bot) 9 0.110801D+01 0.044543 0.102563 Vib (Bot) 10 0.108006D+01 0.033449 0.077019 Vib (Bot) 11 0.105562D+01 0.023508 0.054129 Vib (Bot) 12 0.917110D+00 -0.037579 -0.086528 Vib (Bot) 13 0.760613D+00 -0.118836 -0.273630 Vib (Bot) 14 0.699639D+00 -0.155126 -0.357190 Vib (Bot) 15 0.598801D+00 -0.222717 -0.512825 Vib (Bot) 16 0.563364D+00 -0.249211 -0.573830 Vib (Bot) 17 0.463070D+00 -0.334353 -0.769877 Vib (Bot) 18 0.362495D+00 -0.440697 -1.014743 Vib (Bot) 19 0.336118D+00 -0.473508 -1.090292 Vib (Bot) 20 0.298050D+00 -0.525711 -1.210495 Vib (Bot) 21 0.285031D+00 -0.545108 -1.255159 Vib (Bot) 22 0.240364D+00 -0.619131 -1.425601 Vib (V=0) 0.540137D+07 6.732504 15.502163 Vib (V=0) 1 0.148906D+02 1.172911 2.700728 Vib (V=0) 2 0.605284D+01 0.781959 1.800528 Vib (V=0) 3 0.501832D+01 0.700558 1.613095 Vib (V=0) 4 0.421213D+01 0.624502 1.437968 Vib (V=0) 5 0.328712D+01 0.516815 1.190011 Vib (V=0) 6 0.288279D+01 0.459813 1.058757 Vib (V=0) 7 0.226269D+01 0.354625 0.816554 Vib (V=0) 8 0.194498D+01 0.288914 0.665250 Vib (V=0) 9 0.171560D+01 0.234416 0.539762 Vib (V=0) 10 0.169018D+01 0.227934 0.524837 Vib (V=0) 11 0.166805D+01 0.222208 0.511654 Vib (V=0) 12 0.154455D+01 0.188803 0.434735 Vib (V=0) 13 0.141024D+01 0.149292 0.343758 Vib (V=0) 14 0.135994D+01 0.133519 0.307440 Vib (V=0) 15 0.128010D+01 0.107245 0.246942 Vib (V=0) 16 0.125325D+01 0.098036 0.225737 Vib (V=0) 17 0.118149D+01 0.072431 0.166780 Vib (V=0) 18 0.111758D+01 0.048278 0.111164 Vib (V=0) 19 0.110247D+01 0.042369 0.097557 Vib (V=0) 20 0.108209D+01 0.034265 0.078898 Vib (V=0) 21 0.107554D+01 0.031625 0.072820 Vib (V=0) 22 0.105477D+01 0.023160 0.053327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.160204D+09 8.204674 18.891961 Rotational 0.277480D+07 6.443232 14.836090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000975 -0.000006302 -0.000000974 2 6 -0.000001918 0.000003174 0.000000104 3 6 -0.000000185 0.000000346 0.000003425 4 6 0.000000546 -0.000002202 0.000000678 5 1 -0.000000392 -0.000000249 0.000000681 6 1 0.000000012 0.000000218 0.000000020 7 1 0.000000533 0.000000500 0.000000246 8 6 0.000001574 -0.000000056 0.000000870 9 8 -0.000000300 0.000002027 -0.000000822 10 8 -0.000000529 -0.000003107 0.000000566 11 6 -0.000000275 0.000001391 -0.000000152 12 6 -0.000000598 0.000000136 -0.000000086 13 1 -0.000000018 -0.000000052 -0.000000192 14 1 -0.000000023 0.000000288 0.000000111 15 1 0.000000291 -0.000000115 -0.000000100 16 1 0.000000343 -0.000000287 -0.000000267 17 1 -0.000000203 -0.000000508 -0.000000015 18 1 -0.000000849 0.000002179 0.000001189 19 1 0.000001131 0.000002878 -0.000000369 20 8 -0.000005012 -0.000004285 -0.000004503 21 6 0.000000092 0.000001536 0.000001162 22 6 0.000001900 -0.000002774 0.000000510 23 8 0.000000574 0.000005026 -0.000001301 24 1 0.000000806 0.000000658 -0.000000798 25 1 0.000000843 0.000000804 -0.000000591 26 1 0.000001790 -0.000001042 0.000000705 27 1 0.000000826 0.000001237 0.000000318 28 1 0.000000027 -0.000000559 -0.000000239 29 1 -0.000000011 -0.000000858 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006302 RMS 0.000001627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002490 RMS 0.000000859 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00044 0.00160 0.00185 0.00232 0.00238 Eigenvalues --- 0.00271 0.00355 0.00673 0.02044 0.03346 Eigenvalues --- 0.03643 0.03769 0.04104 0.04165 0.04316 Eigenvalues --- 0.04340 0.04422 0.04486 0.04491 0.04509 Eigenvalues --- 0.04666 0.04964 0.05115 0.05645 0.06105 Eigenvalues --- 0.07141 0.07673 0.08881 0.09047 0.09166 Eigenvalues --- 0.09422 0.09433 0.09910 0.10404 0.11113 Eigenvalues --- 0.11764 0.11960 0.12387 0.12415 0.13400 Eigenvalues --- 0.13545 0.14651 0.15569 0.16515 0.18646 Eigenvalues --- 0.19947 0.20496 0.21429 0.21858 0.23078 Eigenvalues --- 0.23529 0.24426 0.24714 0.26313 0.26579 Eigenvalues --- 0.27333 0.29730 0.30303 0.31138 0.31472 Eigenvalues --- 0.32199 0.32682 0.32996 0.33028 0.33271 Eigenvalues --- 0.33465 0.33494 0.33566 0.33598 0.33703 Eigenvalues --- 0.33794 0.34025 0.34121 0.34291 0.34363 Eigenvalues --- 0.34502 0.34751 0.36049 0.36841 0.43457 Eigenvalues --- 0.85008 Angle between quadratic step and forces= 64.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186963 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87818 0.00000 0.00000 0.00000 0.00000 2.87819 R2 2.85514 -0.00000 0.00000 -0.00001 -0.00001 2.85513 R3 2.06581 0.00000 0.00000 0.00004 0.00004 2.06585 R4 2.06488 -0.00000 0.00000 -0.00005 -0.00005 2.06483 R5 2.88516 0.00000 0.00000 -0.00000 -0.00000 2.88516 R6 2.06357 0.00000 0.00000 0.00002 0.00002 2.06358 R7 2.06307 -0.00000 0.00000 -0.00002 -0.00002 2.06305 R8 2.88176 0.00000 0.00000 0.00002 0.00002 2.88178 R9 2.72282 -0.00000 0.00000 -0.00002 -0.00002 2.72280 R10 2.69997 -0.00000 0.00000 -0.00003 -0.00003 2.69995 R11 2.06131 -0.00000 0.00000 0.00000 0.00000 2.06131 R12 2.06168 0.00000 0.00000 -0.00000 -0.00000 2.06168 R13 2.06210 -0.00000 0.00000 -0.00000 -0.00000 2.06210 R14 2.28059 -0.00000 0.00000 0.00000 0.00000 2.28060 R15 2.55184 0.00000 0.00000 0.00000 0.00000 2.55184 R16 2.73545 0.00000 0.00000 0.00000 0.00000 2.73545 R17 2.85927 0.00000 0.00000 0.00000 0.00000 2.85927 R18 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R19 2.06233 -0.00000 0.00000 0.00000 0.00000 2.06233 R20 2.06432 0.00000 0.00000 0.00000 0.00000 2.06432 R21 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R22 2.06267 0.00000 0.00000 0.00000 0.00000 2.06267 R23 2.69725 0.00000 0.00000 0.00001 0.00001 2.69726 R24 2.87943 -0.00000 0.00000 0.00004 0.00004 2.87947 R25 2.06208 0.00000 0.00000 0.00001 0.00001 2.06209 R26 2.07021 -0.00000 0.00000 -0.00001 -0.00001 2.07020 R27 2.69040 0.00000 0.00000 -0.00001 -0.00001 2.69039 R28 2.07147 -0.00000 0.00000 -0.00000 -0.00000 2.07147 R29 2.05895 0.00000 0.00000 -0.00000 -0.00000 2.05895 A1 1.97069 0.00000 0.00000 -0.00000 -0.00000 1.97069 A2 1.93393 -0.00000 0.00000 -0.00017 -0.00017 1.93376 A3 1.93734 -0.00000 0.00000 0.00015 0.00015 1.93749 A4 1.88034 -0.00000 0.00000 -0.00019 -0.00019 1.88015 A5 1.88256 0.00000 0.00000 0.00021 0.00021 1.88277 A6 1.85402 0.00000 0.00000 -0.00001 -0.00001 1.85401 A7 1.98406 0.00000 0.00000 -0.00002 -0.00002 1.98405 A8 1.92110 -0.00000 0.00000 0.00003 0.00003 1.92112 A9 1.91840 0.00000 0.00000 -0.00002 -0.00002 1.91838 A10 1.88898 -0.00000 0.00000 -0.00004 -0.00004 1.88894 A11 1.88842 0.00000 0.00000 0.00004 0.00004 1.88846 A12 1.85830 0.00000 0.00000 0.00000 0.00000 1.85830 A13 1.95202 -0.00000 0.00000 -0.00000 -0.00000 1.95202 A14 1.93149 -0.00000 0.00000 -0.00006 -0.00006 1.93143 A15 1.89909 0.00000 0.00000 0.00002 0.00002 1.89911 A16 1.89556 0.00000 0.00000 0.00006 0.00006 1.89562 A17 1.93668 0.00000 0.00000 0.00001 0.00001 1.93670 A18 1.84628 -0.00000 0.00000 -0.00003 -0.00003 1.84626 A19 1.92614 0.00000 0.00000 0.00003 0.00003 1.92617 A20 1.92105 -0.00000 0.00000 -0.00002 -0.00002 1.92103 A21 1.92561 0.00000 0.00000 0.00001 0.00001 1.92562 A22 1.88976 -0.00000 0.00000 -0.00001 -0.00001 1.88975 A23 1.89927 -0.00000 0.00000 -0.00001 -0.00001 1.89925 A24 1.90137 -0.00000 0.00000 -0.00000 -0.00000 1.90137 A25 2.19584 0.00000 0.00000 0.00000 0.00000 2.19585 A26 1.93479 0.00000 0.00000 0.00000 0.00000 1.93479 A27 2.15255 -0.00000 0.00000 -0.00001 -0.00001 2.15255 A28 2.02813 0.00000 0.00000 0.00000 0.00000 2.02813 A29 1.87941 0.00000 0.00000 0.00000 0.00000 1.87941 A30 1.89551 -0.00000 0.00000 -0.00001 -0.00001 1.89551 A31 1.89556 0.00000 0.00000 0.00001 0.00001 1.89557 A32 1.95577 -0.00000 0.00000 -0.00001 -0.00001 1.95576 A33 1.95575 -0.00000 0.00000 0.00000 0.00000 1.95575 A34 1.88035 0.00000 0.00000 -0.00000 -0.00000 1.88035 A35 1.91389 0.00000 0.00000 0.00000 0.00000 1.91390 A36 1.93839 -0.00000 0.00000 0.00000 0.00000 1.93840 A37 1.93839 -0.00000 0.00000 -0.00000 -0.00000 1.93839 A38 1.88975 -0.00000 0.00000 0.00000 0.00000 1.88975 A39 1.88975 -0.00000 0.00000 -0.00000 -0.00000 1.88975 A40 1.89230 0.00000 0.00000 -0.00000 -0.00000 1.89230 A41 1.90522 0.00000 0.00000 0.00004 0.00004 1.90526 A42 1.80481 -0.00000 0.00000 0.00006 0.00006 1.80487 A43 1.90098 0.00000 0.00000 0.00005 0.00005 1.90103 A44 1.92224 -0.00000 0.00000 -0.00006 -0.00006 1.92218 A45 1.98074 -0.00000 0.00000 -0.00006 -0.00006 1.98068 A46 1.94644 0.00000 0.00000 0.00003 0.00003 1.94647 A47 1.90590 0.00000 0.00000 -0.00001 -0.00001 1.90589 A48 1.78911 -0.00000 0.00000 0.00003 0.00003 1.78914 A49 1.95014 0.00000 0.00000 0.00000 0.00000 1.95014 A50 1.98856 -0.00000 0.00000 -0.00003 -0.00003 1.98853 A51 1.93735 0.00000 0.00000 0.00001 0.00001 1.93736 A52 1.88961 0.00000 0.00000 0.00001 0.00001 1.88961 A53 1.90583 -0.00000 0.00000 -0.00001 -0.00001 1.90582 A54 1.87099 0.00000 0.00000 -0.00002 -0.00002 1.87097 D1 -3.13522 0.00000 0.00000 0.00061 0.00061 -3.13461 D2 1.02574 0.00000 0.00000 0.00065 0.00065 1.02639 D3 -1.01572 0.00000 0.00000 0.00065 0.00065 -1.01507 D4 -1.02414 -0.00000 0.00000 0.00025 0.00025 -1.02389 D5 3.13683 -0.00000 0.00000 0.00029 0.00029 3.13712 D6 1.09537 -0.00000 0.00000 0.00028 0.00028 1.09565 D7 1.03153 -0.00000 0.00000 0.00023 0.00023 1.03176 D8 -1.09070 -0.00000 0.00000 0.00027 0.00027 -1.09043 D9 -3.13215 -0.00000 0.00000 0.00026 0.00026 -3.13189 D10 0.00232 0.00000 0.00000 0.00317 0.00317 0.00549 D11 -3.13928 0.00000 0.00000 0.00294 0.00294 -3.13634 D12 -2.13897 0.00000 0.00000 0.00352 0.00352 -2.13545 D13 1.00262 0.00000 0.00000 0.00328 0.00328 1.00590 D14 2.14952 0.00000 0.00000 0.00351 0.00351 2.15303 D15 -0.99208 0.00000 0.00000 0.00328 0.00328 -0.98880 D16 3.09125 0.00000 0.00000 0.00002 0.00002 3.09127 D17 0.97524 -0.00000 0.00000 -0.00001 -0.00001 0.97523 D18 -1.04627 0.00000 0.00000 0.00005 0.00005 -1.04622 D19 -1.05194 0.00000 0.00000 0.00002 0.00002 -1.05192 D20 3.11524 -0.00000 0.00000 -0.00001 -0.00001 3.11523 D21 1.09373 0.00000 0.00000 0.00005 0.00005 1.09378 D22 0.95511 0.00000 0.00000 0.00002 0.00002 0.95513 D23 -1.16090 -0.00000 0.00000 -0.00001 -0.00001 -1.16090 D24 3.10078 0.00000 0.00000 0.00005 0.00005 3.10083 D25 3.08207 0.00000 0.00000 0.00001 0.00001 3.08208 D26 -1.11633 0.00000 0.00000 0.00001 0.00001 -1.11631 D27 0.98254 0.00000 0.00000 0.00001 0.00001 0.98255 D28 -1.06446 0.00000 0.00000 -0.00003 -0.00003 -1.06448 D29 1.02033 0.00000 0.00000 -0.00003 -0.00003 1.02031 D30 3.11920 0.00000 0.00000 -0.00003 -0.00003 3.11917 D31 0.95789 -0.00000 0.00000 -0.00002 -0.00002 0.95787 D32 3.04268 -0.00000 0.00000 -0.00002 -0.00002 3.04266 D33 -1.14164 -0.00000 0.00000 -0.00002 -0.00002 -1.14166 D34 -2.11524 -0.00000 0.00000 -0.00072 -0.00072 -2.11596 D35 2.01888 -0.00000 0.00000 -0.00072 -0.00072 2.01816 D36 -0.06111 -0.00000 0.00000 -0.00075 -0.00075 -0.06186 D37 2.50470 0.00000 0.00000 0.00040 0.00040 2.50510 D38 -1.62362 0.00000 0.00000 0.00042 0.00042 -1.62321 D39 0.42899 0.00000 0.00000 0.00048 0.00048 0.42947 D40 3.14156 0.00000 0.00000 0.00053 0.00053 -3.14109 D41 -0.00003 0.00000 0.00000 0.00030 0.00030 0.00027 D42 -3.14156 -0.00000 0.00000 -0.00018 -0.00018 3.14144 D43 -1.02015 -0.00000 0.00000 -0.00019 -0.00019 -1.02034 D44 1.02022 -0.00000 0.00000 -0.00019 -0.00019 1.02003 D45 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D46 -1.05369 -0.00000 0.00000 -0.00002 -0.00002 -1.05371 D47 1.05365 -0.00000 0.00000 -0.00002 -0.00002 1.05363 D48 1.05814 -0.00000 0.00000 -0.00001 -0.00001 1.05813 D49 -3.13713 0.00000 0.00000 -0.00001 -0.00001 -3.13714 D50 -1.02979 -0.00000 0.00000 -0.00001 -0.00001 -1.02980 D51 -1.05813 0.00000 0.00000 -0.00001 -0.00001 -1.05814 D52 1.02979 0.00000 0.00000 -0.00001 -0.00001 1.02979 D53 3.13713 0.00000 0.00000 -0.00001 -0.00001 3.13712 D54 -0.29815 0.00000 0.00000 0.00072 0.00072 -0.29743 D55 -2.40975 0.00000 0.00000 0.00073 0.00073 -2.40901 D56 1.78372 0.00000 0.00000 0.00075 0.00075 1.78447 D57 0.54473 -0.00000 0.00000 -0.00042 -0.00042 0.54431 D58 -1.53089 -0.00000 0.00000 -0.00044 -0.00044 -1.53133 D59 2.58200 -0.00000 0.00000 -0.00041 -0.00041 2.58160 D60 2.60142 -0.00000 0.00000 -0.00034 -0.00034 2.60108 D61 0.52581 0.00000 0.00000 -0.00037 -0.00037 0.52544 D62 -1.64449 0.00000 0.00000 -0.00033 -0.00033 -1.64482 D63 -1.52039 -0.00000 0.00000 -0.00039 -0.00039 -1.52078 D64 2.68718 -0.00000 0.00000 -0.00042 -0.00042 2.68676 D65 0.51689 -0.00000 0.00000 -0.00038 -0.00038 0.51650 D66 -0.60138 -0.00000 0.00000 -0.00004 -0.00004 -0.60142 D67 1.48319 -0.00000 0.00000 -0.00001 -0.00001 1.48318 D68 -2.70836 0.00000 0.00000 -0.00002 -0.00002 -2.70838 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009532 0.001800 NO RMS Displacement 0.001870 0.001200 NO Predicted change in Energy=-1.936878D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5268 -DE/DX = 0.0 ! ! R6 R(2,28) 1.092 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,4) 1.525 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4409 -DE/DX = 0.0 ! ! R10 R(3,23) 1.4288 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,6) 1.091 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,9) 1.2068 -DE/DX = 0.0 ! ! R15 R(8,10) 1.3504 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4475 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5131 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0913 -DE/DX = 0.0 ! ! R19 R(11,17) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0924 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0915 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0915 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4273 -DE/DX = 0.0 ! ! R24 R(21,22) 1.5237 -DE/DX = 0.0 ! ! R25 R(21,26) 1.0912 -DE/DX = 0.0 ! ! R26 R(21,27) 1.0955 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4237 -DE/DX = 0.0 ! ! R28 R(22,24) 1.0962 -DE/DX = 0.0 ! ! R29 R(22,25) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,8) 112.9121 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.8058 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.0015 -DE/DX = 0.0 ! ! A4 A(8,1,18) 107.7353 -DE/DX = 0.0 ! ! A5 A(8,1,19) 107.8627 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.2275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6785 -DE/DX = 0.0 ! ! A8 A(1,2,28) 110.0706 -DE/DX = 0.0 ! ! A9 A(1,2,29) 109.9161 -DE/DX = 0.0 ! ! A10 A(3,2,28) 108.2303 -DE/DX = 0.0 ! ! A11 A(3,2,29) 108.1982 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.4727 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8427 -DE/DX = 0.0 ! ! A14 A(2,3,20) 110.6662 -DE/DX = 0.0 ! ! A15 A(2,3,23) 108.8101 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.6075 -DE/DX = 0.0 ! ! A17 A(4,3,23) 110.9637 -DE/DX = 0.0 ! ! A18 A(20,3,23) 105.7843 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.3598 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.0679 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.3292 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.275 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.82 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.9405 -DE/DX = 0.0 ! ! A25 A(1,8,9) 125.8126 -DE/DX = 0.0 ! ! A26 A(1,8,10) 110.8553 -DE/DX = 0.0 ! ! A27 A(9,8,10) 123.3322 -DE/DX = 0.0 ! ! A28 A(8,10,11) 116.2032 -DE/DX = 0.0 ! ! A29 A(10,11,12) 107.6824 -DE/DX = 0.0 ! ! A30 A(10,11,16) 108.605 -DE/DX = 0.0 ! ! A31 A(10,11,17) 108.6075 -DE/DX = 0.0 ! ! A32 A(12,11,16) 112.0574 -DE/DX = 0.0 ! ! A33 A(12,11,17) 112.056 -DE/DX = 0.0 ! ! A34 A(16,11,17) 107.7364 -DE/DX = 0.0 ! ! A35 A(11,12,13) 109.658 -DE/DX = 0.0 ! ! A36 A(11,12,14) 111.0618 -DE/DX = 0.0 ! ! A37 A(11,12,15) 111.0617 -DE/DX = 0.0 ! ! A38 A(13,12,14) 108.2745 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.275 -DE/DX = 0.0 ! ! A40 A(14,12,15) 108.421 -DE/DX = 0.0 ! ! A41 A(3,20,21) 109.1609 -DE/DX = 0.0 ! ! A42 A(20,21,22) 103.408 -DE/DX = 0.0 ! ! A43 A(20,21,26) 108.9181 -DE/DX = 0.0 ! ! A44 A(20,21,27) 110.1361 -DE/DX = 0.0 ! ! A45 A(22,21,26) 113.4881 -DE/DX = 0.0 ! ! A46 A(22,21,27) 111.5228 -DE/DX = 0.0 ! ! A47 A(26,21,27) 109.2003 -DE/DX = 0.0 ! ! A48 A(21,22,23) 102.5086 -DE/DX = 0.0 ! ! A49 A(21,22,24) 111.7346 -DE/DX = 0.0 ! ! A50 A(21,22,25) 113.9359 -DE/DX = 0.0 ! ! A51 A(23,22,24) 111.0018 -DE/DX = 0.0 ! ! A52 A(23,22,25) 108.2665 -DE/DX = 0.0 ! ! A53 A(24,22,25) 109.1962 -DE/DX = 0.0 ! ! A54 A(3,23,22) 107.1997 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -179.6351 -DE/DX = 0.0 ! ! D2 D(8,1,2,28) 58.7705 -DE/DX = 0.0 ! ! D3 D(8,1,2,29) -58.1962 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -58.6787 -DE/DX = 0.0 ! ! D5 D(18,1,2,28) 179.7269 -DE/DX = 0.0 ! ! D6 D(18,1,2,29) 62.7602 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 59.1021 -DE/DX = 0.0 ! ! D8 D(19,1,2,28) -62.4923 -DE/DX = 0.0 ! ! D9 D(19,1,2,29) -179.459 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 0.1329 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -179.8672 -DE/DX = 0.0 ! ! D12 D(18,1,8,9) -122.5537 -DE/DX = 0.0 ! ! D13 D(18,1,8,10) 57.4461 -DE/DX = 0.0 ! ! D14 D(19,1,8,9) 123.1582 -DE/DX = 0.0 ! ! D15 D(19,1,8,10) -56.842 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 177.1154 -DE/DX = 0.0 ! ! D17 D(1,2,3,20) 55.8772 -DE/DX = 0.0 ! ! D18 D(1,2,3,23) -59.9468 -DE/DX = 0.0 ! ! D19 D(28,2,3,4) -60.2716 -DE/DX = 0.0 ! ! D20 D(28,2,3,20) 178.4903 -DE/DX = 0.0 ! ! D21 D(28,2,3,23) 62.6663 -DE/DX = 0.0 ! ! D22 D(29,2,3,4) 54.7236 -DE/DX = 0.0 ! ! D23 D(29,2,3,20) -66.5145 -DE/DX = 0.0 ! ! D24 D(29,2,3,23) 177.6615 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 176.5895 -DE/DX = 0.0 ! ! D26 D(2,3,4,6) -63.9607 -DE/DX = 0.0 ! ! D27 D(2,3,4,7) 56.2954 -DE/DX = 0.0 ! ! D28 D(20,3,4,5) -60.9889 -DE/DX = 0.0 ! ! D29 D(20,3,4,6) 58.4609 -DE/DX = 0.0 ! ! D30 D(20,3,4,7) 178.717 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 54.8829 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) 174.3327 -DE/DX = 0.0 ! ! D33 D(23,3,4,7) -65.4111 -DE/DX = 0.0 ! ! D34 D(2,3,20,21) -121.1944 -DE/DX = 0.0 ! ! D35 D(4,3,20,21) 115.6733 -DE/DX = 0.0 ! ! D36 D(23,3,20,21) -3.5014 -DE/DX = 0.0 ! ! D37 D(2,3,23,22) 143.5087 -DE/DX = 0.0 ! ! D38 D(4,3,23,22) -93.0269 -DE/DX = 0.0 ! ! D39 D(20,3,23,22) 24.5794 -DE/DX = 0.0 ! ! D40 D(1,8,10,11) -180.0016 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -0.0018 -DE/DX = 0.0 ! ! D42 D(8,10,11,12) 180.0019 -DE/DX = 0.0 ! ! D43 D(8,10,11,16) -58.4502 -DE/DX = 0.0 ! ! D44 D(8,10,11,17) 58.4543 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 179.9992 -DE/DX = 0.0 ! ! D46 D(10,11,12,14) -60.3717 -DE/DX = 0.0 ! ! D47 D(10,11,12,15) 60.3697 -DE/DX = 0.0 ! ! D48 D(16,11,12,13) 60.6269 -DE/DX = 0.0 ! ! D49 D(16,11,12,14) -179.744 -DE/DX = 0.0 ! ! D50 D(16,11,12,15) -59.0026 -DE/DX = 0.0 ! ! D51 D(17,11,12,13) -60.6262 -DE/DX = 0.0 ! ! D52 D(17,11,12,14) 59.0029 -DE/DX = 0.0 ! ! D53 D(17,11,12,15) 179.7443 -DE/DX = 0.0 ! ! D54 D(3,20,21,22) -17.0828 -DE/DX = 0.0 ! ! D55 D(3,20,21,26) -138.0683 -DE/DX = 0.0 ! ! D56 D(3,20,21,27) 102.1994 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) 31.2105 -DE/DX = 0.0 ! ! D58 D(20,21,22,24) -87.7134 -DE/DX = 0.0 ! ! D59 D(20,21,22,25) 147.9378 -DE/DX = 0.0 ! ! D60 D(26,21,22,23) 149.0505 -DE/DX = 0.0 ! ! D61 D(26,21,22,24) 30.1266 -DE/DX = 0.0 ! ! D62 D(26,21,22,25) -94.2221 -DE/DX = 0.0 ! ! D63 D(27,21,22,23) -87.112 -DE/DX = 0.0 ! ! D64 D(27,21,22,24) 153.9641 -DE/DX = 0.0 ! ! D65 D(27,21,22,25) 29.6153 -DE/DX = 0.0 ! ! D66 D(21,22,23,3) -34.4566 -DE/DX = 0.0 ! ! D67 D(24,22,23,3) 84.9806 -DE/DX = 0.0 ! ! D68 D(25,22,23,3) -155.1777 -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 0.102699D+01 0.261034D+01 0.870717D+01 x 0.864025D+00 0.219613D+01 0.732551D+01 y -0.649726D-01 -0.165144D+00 -0.550861D+00 z -0.551311D+00 -0.140129D+01 -0.467421D+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 0.121105D+03 0.179459D+02 0.199675D+02 aniso 0.402139D+02 0.595908D+01 0.663037D+01 xx 0.131438D+03 0.194771D+02 0.216712D+02 yx -0.843393D+00 -0.124978D+00 -0.139057D+00 yy 0.970112D+02 0.143756D+02 0.159950D+02 zx 0.999270D+01 0.148077D+01 0.164757D+01 zy -0.398493D+00 -0.590506D-01 -0.657027D-01 zz 0.134866D+03 0.199851D+02 0.222364D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 2.42147257 0.18208898 -1.54507599 6 4.82161249 0.16388154 0.05590399 6 7.19783611 0.21479341 -1.57366867 1 8.87973884 0.31562334 -0.38622206 1 7.31193784 -1.50040606 -2.71190416 1 7.17074148 1.85056847 -2.82896900 6 -2.35319274 0.00405395 -1.61687076 8 -2.40792367 0.12980370 -3.89333670 8 -4.44954822 -0.15436273 -0.17046123 6 -6.83836318 -0.16750057 -1.50316369 6 -8.92028454 -0.35362822 0.44783086 1 -10.75651640 -0.36826387 -0.49527808 1 -8.74725079 -2.08627350 1.55354840 1 -8.87010724 1.25257327 1.74097131 1 -6.97729313 1.55957668 -2.62167838 1 -6.85503061 -1.76427300 -2.80824389 1 -0.01869952 -1.72656273 1.13410376 1 -0.14591782 1.56872541 1.33473694 8 4.90252494 -2.04838184 1.64118252 6 5.04570130 -1.28237027 4.22340873 6 5.86785404 1.47223436 4.05811108 8 4.76030358 2.27284186 1.74065399 1 7.93036614 1.65484192 3.99737111 1 5.12755155 2.65714073 5.57046885 1 6.40166671 -2.48733410 5.20401594 1 3.19193310 -1.46884571 5.12593024 1 2.41232902 1.90871774 -2.67511094 1 2.52429709 -1.38902992 -2.87821472 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.102699D+01 0.261034D+01 0.870717D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.102699D+01 0.261034D+01 0.870717D+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 0.121105D+03 0.179459D+02 0.199675D+02 aniso 0.402139D+02 0.595908D+01 0.663037D+01 xx 0.142839D+03 0.211665D+02 0.235509D+02 yx 0.220985D+01 0.327466D+00 0.364355D+00 yy 0.971522D+02 0.143965D+02 0.160182D+02 zx 0.273926D+01 0.405917D+00 0.451644D+00 zy -0.107702D+01 -0.159598D+00 -0.177576D+00 zz 0.123325D+03 0.182748D+02 0.203335D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H16O4\ESSELMAN\15-Apr -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C9H16O4 ethyl levulinate acetal\\0,1\C,0.,0.,0.\C,0.,0., 1.523069609\C,1.3982278713,0.,2.1362216516\C,1.3500970673,0.071234675, 3.6587578525\H,2.3570125147,0.0090878569,4.0736051131\H,0.9073525316,1 .0167129185,3.9754781729\H,0.7535145645,-0.7505967999,4.0580573476\C,- 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HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 2 hours 29 minutes 36.5 seconds. Elapsed time: 0 days 0 hours 9 minutes 24.1 seconds. File lengths (MBytes): RWF= 476 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 15 19:38:12 2026.