Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237418/Gau-1373.inp" -scrdir="/scratch/webmo-1704971/237418/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1378. 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 1-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) FREQ SCRF=(PCM,Solvent=Water) ---------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1,98=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; ------------------------- C15H16O5N(-1) E2 TS (H2O) ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 N 12 B16 11 A15 10 D14 0 O 17 B17 12 A16 11 D15 0 O 17 B18 12 A17 11 D16 0 H 11 B19 12 A18 13 D17 0 H 10 B20 11 A19 12 D18 0 H 8 B21 9 A20 10 D19 0 H 7 B22 8 A21 9 D20 0 C 6 B23 7 A22 8 D21 0 C 3 B24 4 A23 5 D22 0 H 25 B25 3 A24 4 D23 0 H 24 B26 25 A25 3 D24 0 H 5 B27 6 A26 7 D25 0 H 4 B28 5 A27 6 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 O 7 B32 8 A31 9 D30 0 H 33 B33 7 A32 8 D31 0 H 7 B34 8 A33 9 D32 0 O 7 B35 8 A34 9 D33 0 H 36 B36 7 A35 8 D34 0 Variables: B1 1.5 B2 1.5 B3 1.39751 B4 1.39735 B5 1.40869 B6 1.51091 B7 1.45385 B8 1.48947 B9 1.4074 B10 1.39773 B11 1.39636 B12 1.39929 B13 1.40992 B14 1.0885 B15 1.08773 B16 1.52 B17 1.258 B18 1.48 B19 1.088 B20 1.08435 B21 1.09441 B22 1.09127 B23 1.40152 B24 1.39561 B25 1.08758 B26 1.08292 B27 1.09497 B28 1.08808 B29 1.09 B30 1.09 B31 1.09 B32 2.49551 B33 0.97353 B34 2.05173 B35 3.35587 B36 1.08006 A1 120.00008 A2 120.38576 A3 120.89689 A4 119.97044 A5 118.89233 A6 118.22421 A7 121.03551 A8 123.3075 A9 121.00786 A10 120.7154 A11 118.99385 A12 117.48165 A13 118.93272 A14 119.68062 A15 120.55651 A16 120.00007 A17 120. A18 119.86319 A19 120.22465 A20 113.27605 A21 113.77833 A22 122.24501 A23 119.22632 A24 120.11834 A25 121.53281 A26 119.77428 A27 119.35975 A28 109.4712 A29 109.47122 A30 109.47116 A31 111.16955 A32 99.88789 A33 38.7297 A34 52.23728 A35 73.72248 D1 -0.00003 D2 179.86773 D3 0.23152 D4 178.14235 D5 57.86939 D6 179.54697 D7 -2.81956 D8 177.21049 D9 0.69424 D10 0.2382 D11 -1.02665 D12 179.98471 D13 -179.89967 D14 179.67731 D15 179.99995 D16 -0.00006 D17 -178.82875 D18 -175.30951 D19 137.78171 D20 -43.31398 D21 -123.66914 D22 0.15356 D23 179.4547 D24 179.42535 D25 -3.29767 D26 -179.96787 D27 179.99996 D28 -60.00005 D29 59.99998 D30 57.8393 D31 -155.13302 D32 -110.21925 D33 -104.56258 D34 157.47215 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5 calculate D2E/DX2 analytically ! ! B2 1.5 calculate D2E/DX2 analytically ! ! B3 1.3975 calculate D2E/DX2 analytically ! ! B4 1.3974 calculate D2E/DX2 analytically ! ! B5 1.4087 calculate D2E/DX2 analytically ! ! B6 1.5109 calculate D2E/DX2 analytically ! ! B7 1.4539 calculate D2E/DX2 analytically ! ! B8 1.4895 calculate D2E/DX2 analytically ! ! B9 1.4074 calculate D2E/DX2 analytically ! ! B10 1.3977 calculate D2E/DX2 analytically ! ! B11 1.3964 calculate D2E/DX2 analytically ! ! B12 1.3993 calculate D2E/DX2 analytically ! ! B13 1.4099 calculate D2E/DX2 analytically ! ! B14 1.0885 calculate D2E/DX2 analytically ! ! B15 1.0877 calculate D2E/DX2 analytically ! ! B16 1.52 calculate D2E/DX2 analytically ! ! B17 1.258 calculate D2E/DX2 analytically ! ! B18 1.48 calculate D2E/DX2 analytically ! ! B19 1.088 calculate D2E/DX2 analytically ! ! B20 1.0844 calculate D2E/DX2 analytically ! ! B21 1.0944 calculate D2E/DX2 analytically ! ! B22 1.0913 calculate D2E/DX2 analytically ! ! B23 1.4015 calculate D2E/DX2 analytically ! ! B24 1.3956 calculate D2E/DX2 analytically ! ! B25 1.0876 calculate D2E/DX2 analytically ! ! B26 1.0829 calculate D2E/DX2 analytically ! ! B27 1.095 calculate D2E/DX2 analytically ! ! B28 1.0881 calculate D2E/DX2 analytically ! ! B29 1.09 calculate D2E/DX2 analytically ! ! B30 1.09 calculate D2E/DX2 analytically ! ! B31 1.09 calculate D2E/DX2 analytically ! ! B32 2.4955 calculate D2E/DX2 analytically ! ! B33 0.9735 calculate D2E/DX2 analytically ! ! B34 2.0517 calculate D2E/DX2 analytically ! ! B35 3.3559 calculate D2E/DX2 analytically ! ! B36 1.0801 calculate D2E/DX2 analytically ! ! A1 120.0001 calculate D2E/DX2 analytically ! ! A2 120.3858 calculate D2E/DX2 analytically ! ! A3 120.8969 calculate D2E/DX2 analytically ! ! A4 119.9704 calculate D2E/DX2 analytically ! ! A5 118.8923 calculate D2E/DX2 analytically ! ! A6 118.2242 calculate D2E/DX2 analytically ! ! A7 121.0355 calculate D2E/DX2 analytically ! ! A8 123.3075 calculate D2E/DX2 analytically ! ! A9 121.0079 calculate D2E/DX2 analytically ! ! A10 120.7154 calculate D2E/DX2 analytically ! ! A11 118.9938 calculate D2E/DX2 analytically ! ! A12 117.4817 calculate D2E/DX2 analytically ! ! A13 118.9327 calculate D2E/DX2 analytically ! ! A14 119.6806 calculate D2E/DX2 analytically ! ! A15 120.5565 calculate D2E/DX2 analytically ! ! A16 120.0001 calculate D2E/DX2 analytically ! ! A17 120.0 calculate D2E/DX2 analytically ! ! A18 119.8632 calculate D2E/DX2 analytically ! ! A19 120.2247 calculate D2E/DX2 analytically ! ! A20 113.2761 calculate D2E/DX2 analytically ! ! A21 113.7783 calculate D2E/DX2 analytically ! ! A22 122.245 calculate D2E/DX2 analytically ! ! A23 119.2263 calculate D2E/DX2 analytically ! ! A24 120.1183 calculate D2E/DX2 analytically ! ! A25 121.5328 calculate D2E/DX2 analytically ! ! A26 119.7743 calculate D2E/DX2 analytically ! ! A27 119.3597 calculate D2E/DX2 analytically ! ! A28 109.4712 calculate D2E/DX2 analytically ! ! A29 109.4712 calculate D2E/DX2 analytically ! ! A30 109.4712 calculate D2E/DX2 analytically ! ! A31 111.1695 calculate D2E/DX2 analytically ! ! A32 99.8879 calculate D2E/DX2 analytically ! ! A33 38.7297 calculate D2E/DX2 analytically ! ! A34 52.2373 calculate D2E/DX2 analytically ! ! A35 73.7225 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 179.8677 calculate D2E/DX2 analytically ! ! D3 0.2315 calculate D2E/DX2 analytically ! ! D4 178.1423 calculate D2E/DX2 analytically ! ! D5 57.8694 calculate D2E/DX2 analytically ! ! D6 179.547 calculate D2E/DX2 analytically ! ! D7 -2.8196 calculate D2E/DX2 analytically ! ! D8 177.2105 calculate D2E/DX2 analytically ! ! D9 0.6942 calculate D2E/DX2 analytically ! ! D10 0.2382 calculate D2E/DX2 analytically ! ! D11 -1.0267 calculate D2E/DX2 analytically ! ! D12 179.9847 calculate D2E/DX2 analytically ! ! D13 -179.8997 calculate D2E/DX2 analytically ! ! D14 179.6773 calculate D2E/DX2 analytically ! ! D15 180.0 calculate D2E/DX2 analytically ! ! D16 -0.0001 calculate D2E/DX2 analytically ! ! D17 -178.8287 calculate D2E/DX2 analytically ! ! D18 -175.3095 calculate D2E/DX2 analytically ! ! D19 137.7817 calculate D2E/DX2 analytically ! ! D20 -43.314 calculate D2E/DX2 analytically ! ! D21 -123.6691 calculate D2E/DX2 analytically ! ! D22 0.1536 calculate D2E/DX2 analytically ! ! D23 179.4547 calculate D2E/DX2 analytically ! ! D24 179.4253 calculate D2E/DX2 analytically ! ! D25 -3.2977 calculate D2E/DX2 analytically ! ! D26 -179.9679 calculate D2E/DX2 analytically ! ! D27 180.0 calculate D2E/DX2 analytically ! ! D28 -60.0 calculate D2E/DX2 analytically ! ! D29 60.0 calculate D2E/DX2 analytically ! ! D30 57.8393 calculate D2E/DX2 analytically ! ! D31 -155.133 calculate D2E/DX2 analytically ! ! D32 -110.2193 calculate D2E/DX2 analytically ! ! D33 -104.5626 calculate D2E/DX2 analytically ! ! D34 157.4722 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 8 0 0.000000 0.000000 1.499999 3 6 0 1.299036 0.000000 2.250001 4 6 0 2.513992 -0.000001 1.559412 5 6 0 3.730315 0.002767 2.247263 6 6 0 3.742162 0.000678 3.655900 7 6 0 5.070532 -0.039133 4.374715 8 6 0 6.030807 1.018328 4.103906 9 6 0 7.355106 1.045960 4.785066 10 6 0 7.742461 0.107746 5.760002 11 6 0 9.019398 0.144236 6.327223 12 6 0 9.939763 1.124160 5.949743 13 6 0 9.563771 2.076314 4.995779 14 6 0 8.294645 2.032496 4.421916 15 1 0 8.019898 2.769915 3.669881 16 1 0 10.264604 2.851712 4.694552 17 7 0 11.324941 1.164885 6.574261 18 8 0 12.145898 2.052353 6.226420 19 8 0 11.707836 0.160457 7.591572 20 1 0 9.290187 -0.591445 7.081666 21 1 0 7.008695 -0.608425 6.112862 22 1 0 5.579250 2.009376 3.995948 23 1 0 5.513808 -1.035344 4.418677 24 6 0 2.520268 0.003790 4.342363 25 6 0 1.308475 0.006077 3.645566 26 1 0 0.371466 0.015115 4.197615 27 1 0 2.551214 0.017656 5.424751 28 1 0 4.675752 0.030444 1.695587 29 1 0 2.516441 0.001118 0.471331 30 1 0 -1.027663 -0.000001 -0.363334 31 1 0 0.513830 0.889982 -0.363333 32 1 0 0.513831 -0.889981 -0.363333 33 8 0 4.495621 -0.134666 6.801215 34 1 0 4.221199 -1.066068 6.871455 35 1 0 6.316149 0.652145 2.898169 36 8 0 7.008037 0.331645 1.659858 37 1 0 6.746753 -0.715376 1.704600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.499999 0.000000 3 C 2.598076 1.499999 0.000000 4 C 2.958365 2.514694 1.397509 0.000000 5 C 4.354934 3.804427 2.431282 1.397350 0.000000 6 C 5.231575 4.318759 2.818762 2.429745 1.408688 7 C 6.697011 5.828877 4.328986 3.803072 2.514754 8 C 7.365437 6.647402 5.183012 4.458635 3.125820 9 C 8.836768 8.123009 6.648050 5.910606 4.546186 10 C 9.650644 8.837699 7.338218 6.707715 5.333635 11 C 11.018352 10.230954 8.732040 8.066791 6.681353 12 C 11.638817 10.948189 9.466467 8.699472 7.315950 13 C 10.987930 10.392173 8.953001 8.112896 6.773710 14 C 9.616939 9.026061 7.601763 6.763203 5.448121 15 H 9.244416 8.757830 7.406651 6.514715 5.299195 16 H 11.641872 11.122029 9.720571 8.833649 7.536753 17 N 13.146564 12.464324 10.980663 10.204826 8.817696 18 O 13.802294 13.193713 11.733648 10.898015 9.531869 19 O 13.954610 13.198728 11.700480 10.997248 9.603507 20 H 11.696469 10.854142 9.356992 8.761388 7.391666 21 H 9.319821 8.412519 6.920410 6.427008 5.105309 22 H 7.150750 6.433925 5.040452 4.401148 3.240824 23 H 7.141339 6.323978 4.851742 4.271560 2.995590 24 C 5.020745 3.798789 2.422685 2.782960 2.419433 25 C 3.873280 2.513086 1.395610 2.409428 2.796528 26 H 4.214047 2.723114 2.157271 3.398642 3.884056 27 H 5.994742 4.681098 3.412814 3.865558 3.389237 28 H 4.973791 4.679940 3.422062 2.166258 1.094972 29 H 2.560201 2.718572 2.155398 1.088084 2.151146 30 H 1.090001 2.127933 3.499006 4.029922 5.427115 31 H 1.090000 2.127933 2.870214 2.913703 4.236524 32 H 1.090000 2.127933 2.870214 2.913702 4.237686 33 O 8.153850 6.952096 5.563259 5.605487 4.619855 34 H 8.134612 6.914301 5.570761 5.680568 4.771428 35 H 6.979858 6.501839 5.100670 4.083376 2.744432 36 O 7.209557 7.017701 5.748996 4.507385 3.346142 37 H 6.995434 6.787658 5.521490 4.295242 3.147874 6 7 8 9 10 6 C 0.000000 7 C 1.510909 0.000000 8 C 2.544448 1.453853 0.000000 9 C 3.926958 2.562244 1.489467 0.000000 10 C 4.521183 3.013270 2.549818 1.407405 0.000000 11 C 5.916569 4.409019 3.826075 2.441561 1.397726 12 C 6.703297 5.248178 4.324148 2.836025 2.428422 13 C 6.324134 5.005001 3.794286 2.446269 2.788631 14 C 5.043825 3.832594 2.500926 1.409917 2.408328 15 H 5.095871 4.133558 2.685688 2.158149 3.395986 16 H 7.193709 5.952954 4.651366 3.425509 3.876305 17 N 8.207968 6.738345 5.843970 4.356025 3.822921 18 O 9.024397 7.606835 6.555045 5.103138 4.836249 19 O 8.886338 7.378469 6.717768 5.254222 4.368252 20 H 6.547295 5.043623 4.699148 3.420528 2.152005 21 H 4.132542 2.664906 2.763782 2.149426 1.084354 22 H 2.743245 2.144445 1.094410 2.168995 3.377508 23 H 2.189498 1.091267 2.141013 2.802935 2.841250 24 C 1.401522 2.550830 3.661971 4.965658 5.412190 25 C 2.433714 3.832332 4.851303 6.240317 6.773282 26 H 3.413979 4.702715 5.748335 7.083711 7.535330 27 H 2.132482 2.729975 3.854029 4.954188 5.202841 28 H 2.171475 2.708951 2.934636 4.213679 5.092165 29 H 3.412312 4.664912 5.155685 6.566025 7.435905 30 H 6.237425 7.722604 8.415178 9.892970 10.696818 31 H 5.231369 6.638967 7.099981 8.563492 9.505800 32 H 5.231599 6.628466 7.350843 8.778207 9.525953 33 O 3.237132 2.495506 3.310840 3.692612 3.418312 34 H 3.421581 2.830137 3.908799 4.316834 3.874591 35 H 2.761155 2.051734 1.292019 2.189727 3.243582 36 O 3.841831 3.355868 2.720273 3.224535 4.171413 37 H 3.653474 3.224366 3.045485 3.600232 4.256201 11 12 13 14 15 11 C 0.000000 12 C 1.396357 0.000000 13 C 2.408736 1.399291 0.000000 14 C 2.778667 2.421930 1.393528 0.000000 15 H 3.867125 3.404727 2.150030 1.088498 0.000000 16 H 3.398026 2.159969 1.087726 2.150857 2.468876 17 N 2.533433 1.520000 2.534567 3.816809 4.683466 18 O 3.664161 2.409383 2.860496 4.253091 4.906594 19 O 2.970950 2.598154 3.873714 5.020072 5.982459 20 H 1.087998 2.155574 3.397457 3.866581 4.955064 21 H 2.157632 3.408756 3.870932 3.389311 4.289973 22 H 4.555019 4.859526 4.108594 2.748700 2.577111 23 H 4.162105 5.157198 5.139811 4.140617 4.617486 24 C 6.796917 7.673839 7.371109 6.120899 6.192706 25 C 8.165090 9.003247 8.617358 7.315440 7.258277 26 H 8.907223 9.790416 9.454315 8.179053 8.146529 27 H 6.532065 7.489367 7.321068 6.168651 6.368752 28 H 6.350768 6.855937 6.242562 4.953531 4.752458 29 H 8.752165 9.294080 8.627974 7.288433 6.941542 30 H 12.071776 12.704452 12.050296 10.674037 10.285796 31 H 10.847320 11.347157 10.584370 9.205706 8.725940 32 H 10.870962 11.522147 10.927964 9.590649 9.273764 33 O 4.557083 5.652285 5.816715 4.978980 5.537361 34 H 4.978327 6.192627 6.475786 5.674003 6.276540 35 H 4.395900 4.760828 4.120106 2.853353 2.825465 36 O 5.085763 5.256064 4.550166 3.489587 3.318014 37 H 5.222307 5.621427 5.153735 4.163001 4.198867 16 17 18 19 20 16 H 0.000000 17 N 2.739162 0.000000 18 O 2.554381 1.258000 0.000000 19 O 4.209334 1.480002 2.373775 0.000000 20 H 4.301527 2.735393 3.984495 2.582709 0.000000 21 H 4.958336 4.689083 5.786492 4.985949 2.478725 22 H 4.811457 6.354040 6.935252 7.342109 5.482425 23 H 6.144540 6.576991 7.535677 7.061387 4.642155 24 C 8.258901 9.157061 10.019932 9.746451 7.327339 25 C 9.455700 10.499984 11.326861 11.123915 8.710427 26 H 10.303757 11.267166 12.120381 11.834414 9.393043 27 H 8.249936 8.922768 9.840764 9.410591 6.966357 28 H 6.941802 8.324670 8.967701 9.177676 7.119664 29 H 9.273377 10.779136 11.404169 11.627767 9.483212 30 H 12.697628 14.215273 14.872112 15.016630 12.737184 31 H 11.158323 12.848576 13.419425 13.752036 11.603753 32 H 11.604311 13.008950 13.688943 13.772787 11.512670 33 O 6.829176 6.955569 7.977479 7.261391 4.824434 34 H 7.524005 7.451753 8.540579 7.620542 5.095498 35 H 4.863681 6.234144 6.857392 7.165199 5.281389 36 O 5.115206 6.594035 7.086039 7.569851 5.954520 37 H 5.834313 6.943255 7.566899 7.748281 5.949560 21 22 23 24 25 21 H 0.000000 22 H 3.657528 0.000000 23 H 2.299393 3.074622 0.000000 24 C 4.863687 3.674201 3.169685 0.000000 25 C 6.241607 4.730274 4.400805 1.397846 0.000000 26 H 6.936121 5.580212 5.253191 2.153702 1.087579 27 H 4.553527 3.895822 3.301206 1.082919 2.170261 28 H 5.036178 3.166092 3.041950 3.413538 3.891216 29 H 7.237317 5.082994 5.063596 3.871034 3.396317 30 H 10.338971 8.166531 8.168868 5.893336 4.639919 31 H 9.293524 6.776050 7.181523 5.191792 4.181390 32 H 9.176253 7.284784 6.920153 5.193091 4.183976 33 O 2.648361 3.693330 2.743067 3.157079 4.487297 34 H 2.924899 4.423935 2.772707 3.230181 4.476585 35 H 3.521776 1.894786 2.409007 4.112757 5.104194 36 O 4.551151 3.211468 3.422347 5.238644 6.044339 37 H 4.417332 3.746680 2.998123 5.033703 5.819167 26 27 28 29 30 26 H 0.000000 27 H 2.501434 0.000000 28 H 4.978680 4.291909 0.000000 29 H 4.299571 4.953569 2.482396 0.000000 30 H 4.770749 6.805189 6.063746 3.641062 0.000000 31 H 4.646280 6.197887 4.722240 2.344609 1.779963 32 H 4.652066 6.202955 4.733700 2.345457 1.779963 33 O 4.879531 2.387169 5.111472 6.633477 9.047406 34 H 4.810282 2.460947 5.310232 6.708701 9.001623 35 H 6.118302 4.578310 2.126880 4.555344 8.061902 36 O 7.112277 5.842626 2.351926 4.657927 8.293116 37 H 6.884260 5.655034 2.201221 4.464287 8.076487 31 32 33 34 35 31 H 0.000000 32 H 1.779963 0.000000 33 O 8.260467 8.231398 0.000000 34 H 8.361392 8.131282 0.973525 0.000000 35 H 6.660395 6.832455 4.378032 4.809166 0.000000 36 O 6.824937 6.910889 5.741362 6.072958 1.454250 37 H 6.760388 6.569334 5.601813 5.761753 1.865513 36 37 36 O 0.000000 37 H 1.080058 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 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 -7.135665 -1.295675 0.064229 2 8 0 -6.501215 0.029710 -0.237144 3 6 0 -5.015733 0.195934 -0.111809 4 6 0 -4.215187 -0.878600 0.285098 5 6 0 -2.830072 -0.736429 0.402698 6 6 0 -2.223843 0.504267 0.124197 7 6 0 -0.729588 0.642494 0.300101 8 6 0 0.136805 -0.249898 -0.452684 9 6 0 1.618956 -0.161634 -0.334574 10 6 0 2.275574 0.805613 0.449054 11 6 0 3.667921 0.808907 0.571522 12 6 0 4.444701 -0.141508 -0.094163 13 6 0 3.808718 -1.098340 -0.892922 14 6 0 2.419773 -1.108505 -1.005388 15 1 0 1.936425 -1.867508 -1.617856 16 1 0 4.397625 -1.842140 -1.424989 17 7 0 5.959096 -0.130101 0.035742 18 8 0 6.648754 -0.991321 -0.568607 19 8 0 6.622280 0.894208 0.873228 20 1 0 4.148922 1.571082 1.181003 21 1 0 1.685461 1.591598 0.907112 22 1 0 -0.204987 -0.440851 -1.474667 23 1 0 -0.422884 0.781462 1.338120 24 6 0 -3.032028 1.576965 -0.276330 25 6 0 -4.416292 1.423790 -0.396004 26 1 0 -5.024467 2.267241 -0.714660 27 1 0 -2.544844 2.517774 -0.500483 28 1 0 -2.210086 -1.592703 0.687960 29 1 0 -4.673083 -1.841256 0.503160 30 1 0 -8.213547 -1.223957 -0.081131 31 1 0 -6.728489 -2.053885 -0.604670 32 1 0 -6.925994 -1.572297 1.097485 33 8 0 -0.230892 3.032096 -0.218220 34 1 0 -0.551327 3.451041 0.600045 35 1 0 -0.157198 -1.325255 0.200373 36 8 0 -0.094292 -2.597129 0.902672 37 1 0 -0.426525 -2.174453 1.839417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8799113 0.0952873 0.0886611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 705 symmetry adapted cartesian basis functions of A symmetry. There are 663 symmetry adapted basis functions of A symmetry. 663 basis functions, 1010 primitive gaussians, 705 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1502.1843056579 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 663 RedAO= T EigKep= 1.48D-06 NBF= 663 NBsUse= 659 1.00D-06 EigRej= 9.28D-07 NBFU= 659 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. Inv3: Mode=1 IEnd= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1833 1387. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2910 121. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02497 SCF Done: E(RB3LYP) = -1012.27235590 A.U. after 18 cycles NFock= 18 Conv=0.79D-08 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 659 NBasis= 663 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 659 NOA= 77 NOB= 77 NVA= 582 NVB= 582 **** Warning!!: The largest alpha MO coefficient is 0.10881733D+03 **** Warning!!: The smallest alpha delta epsilon is 0.79486418D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 9.50D+02 2.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 2.92D+02 5.62D+00. 111 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 4.02D+00 2.49D-01. 111 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 1.62D-02 9.32D-03. 111 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 4.04D-05 5.74D-04. 110 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 8.82D-08 2.38D-05. 51 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 1.54D-10 1.04D-06. 3 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 2.49D-13 3.66D-08. 2 vectors produced by pass 8 Test12= 4.48D-14 1.00D-09 XBig12= 3.72D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 721 with 114 vectors. Isotropic polarizability for W= 0.000000 424.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20127 -19.15895 -19.15376 -19.06761 -19.04708 Alpha occ. eigenvalues -- -14.55743 -10.25737 -10.24842 -10.24783 -10.22433 Alpha occ. eigenvalues -- -10.21688 -10.21040 -10.20916 -10.19859 -10.19754 Alpha occ. eigenvalues -- -10.19432 -10.19095 -10.18670 -10.18544 -10.18408 Alpha occ. eigenvalues -- -10.18244 -1.17766 -1.01356 -0.96931 -0.89619 Alpha occ. eigenvalues -- -0.87967 -0.87360 -0.86756 -0.83162 -0.79617 Alpha occ. eigenvalues -- -0.77359 -0.75799 -0.75232 -0.71263 -0.68902 Alpha occ. eigenvalues -- -0.64302 -0.63243 -0.62111 -0.59803 -0.57553 Alpha occ. eigenvalues -- -0.56109 -0.52850 -0.51709 -0.50423 -0.50340 Alpha occ. eigenvalues -- -0.48452 -0.48200 -0.47314 -0.46365 -0.45323 Alpha occ. eigenvalues -- -0.45099 -0.44482 -0.43797 -0.43456 -0.42142 Alpha occ. eigenvalues -- -0.41711 -0.39941 -0.38796 -0.38344 -0.37220 Alpha occ. eigenvalues -- -0.37036 -0.36743 -0.36257 -0.36087 -0.33254 Alpha occ. eigenvalues -- -0.33169 -0.31831 -0.31267 -0.29738 -0.28674 Alpha occ. eigenvalues -- -0.28089 -0.26710 -0.26232 -0.24648 -0.23879 Alpha occ. eigenvalues -- -0.23055 -0.21854 Alpha virt. eigenvalues -- -0.13906 -0.08296 -0.03675 -0.02722 -0.01759 Alpha virt. eigenvalues -- -0.01591 -0.00520 0.00369 0.01513 0.01606 Alpha virt. eigenvalues -- 0.02033 0.02686 0.02971 0.03555 0.03816 Alpha virt. eigenvalues -- 0.04375 0.04866 0.04947 0.05778 0.06564 Alpha virt. eigenvalues -- 0.06842 0.07042 0.07576 0.08281 0.08422 Alpha virt. eigenvalues -- 0.08936 0.09160 0.09967 0.10492 0.10768 Alpha virt. eigenvalues -- 0.11233 0.11381 0.11910 0.12340 0.12499 Alpha virt. eigenvalues -- 0.12711 0.12813 0.13271 0.13765 0.13933 Alpha virt. eigenvalues -- 0.14089 0.14341 0.14485 0.14679 0.14816 Alpha virt. eigenvalues -- 0.15553 0.16288 0.16575 0.16618 0.17341 Alpha virt. eigenvalues -- 0.17634 0.17866 0.18415 0.18609 0.18773 Alpha virt. eigenvalues -- 0.19142 0.19377 0.19662 0.19941 0.20203 Alpha virt. eigenvalues -- 0.20377 0.20665 0.20821 0.20970 0.21175 Alpha virt. eigenvalues -- 0.21675 0.21913 0.22203 0.22720 0.22811 Alpha virt. eigenvalues -- 0.23164 0.23333 0.23589 0.23942 0.24190 Alpha virt. eigenvalues -- 0.24379 0.24922 0.25192 0.25710 0.25771 Alpha virt. eigenvalues -- 0.26237 0.26509 0.26745 0.27307 0.27669 Alpha virt. eigenvalues -- 0.27833 0.28133 0.28581 0.28669 0.29003 Alpha virt. eigenvalues -- 0.29403 0.30123 0.30724 0.30765 0.30946 Alpha virt. eigenvalues -- 0.31276 0.31838 0.32208 0.32614 0.33046 Alpha virt. eigenvalues -- 0.33320 0.33952 0.34394 0.35078 0.35289 Alpha virt. eigenvalues -- 0.36037 0.36199 0.36692 0.37151 0.37601 Alpha virt. eigenvalues -- 0.38885 0.39003 0.40411 0.41330 0.41469 Alpha virt. eigenvalues -- 0.42163 0.42530 0.43785 0.44022 0.44922 Alpha virt. eigenvalues -- 0.46562 0.47109 0.47484 0.48783 0.49220 Alpha virt. eigenvalues -- 0.49832 0.50194 0.50714 0.51193 0.51752 Alpha virt. eigenvalues -- 0.52004 0.52269 0.52930 0.53371 0.53476 Alpha virt. eigenvalues -- 0.53780 0.54354 0.54750 0.55184 0.56047 Alpha virt. eigenvalues -- 0.56524 0.57477 0.58042 0.59512 0.59841 Alpha virt. eigenvalues -- 0.60310 0.60708 0.61129 0.61218 0.61334 Alpha virt. eigenvalues -- 0.61972 0.62331 0.62782 0.63485 0.64179 Alpha virt. eigenvalues -- 0.64380 0.65146 0.65670 0.65956 0.66647 Alpha virt. eigenvalues -- 0.66727 0.67291 0.67534 0.68264 0.68415 Alpha virt. eigenvalues -- 0.68746 0.69682 0.69717 0.70562 0.71218 Alpha virt. eigenvalues -- 0.71538 0.71962 0.72299 0.72991 0.73785 Alpha virt. eigenvalues -- 0.74413 0.75460 0.75511 0.76129 0.76655 Alpha virt. eigenvalues -- 0.77527 0.78102 0.78908 0.79023 0.79463 Alpha virt. eigenvalues -- 0.80219 0.80673 0.81413 0.81960 0.82338 Alpha virt. eigenvalues -- 0.82989 0.83727 0.83964 0.84442 0.84503 Alpha virt. eigenvalues -- 0.85255 0.85408 0.86193 0.86889 0.87606 Alpha virt. eigenvalues -- 0.87874 0.88532 0.89037 0.90450 0.90796 Alpha virt. eigenvalues -- 0.92548 0.92860 0.94094 0.95160 0.96716 Alpha virt. eigenvalues -- 0.98014 0.98312 0.99952 1.00481 1.00994 Alpha virt. eigenvalues -- 1.02533 1.03422 1.04122 1.05088 1.06394 Alpha virt. eigenvalues -- 1.06488 1.07222 1.08114 1.08903 1.09399 Alpha virt. eigenvalues -- 1.10095 1.10555 1.11542 1.12537 1.13029 Alpha virt. eigenvalues -- 1.14110 1.14243 1.15072 1.15615 1.15852 Alpha virt. eigenvalues -- 1.16415 1.17327 1.17806 1.18050 1.18731 Alpha virt. eigenvalues -- 1.19710 1.20655 1.20959 1.21383 1.21860 Alpha virt. eigenvalues -- 1.22185 1.23183 1.24066 1.24685 1.24920 Alpha virt. eigenvalues -- 1.25396 1.26487 1.26952 1.27447 1.28432 Alpha virt. eigenvalues -- 1.29829 1.30526 1.31317 1.32137 1.32864 Alpha virt. eigenvalues -- 1.33082 1.33686 1.33920 1.34309 1.34843 Alpha virt. eigenvalues -- 1.35401 1.36236 1.37538 1.38134 1.38746 Alpha virt. eigenvalues -- 1.39471 1.40078 1.40874 1.41819 1.42412 Alpha virt. eigenvalues -- 1.44259 1.44794 1.46583 1.47219 1.49467 Alpha virt. eigenvalues -- 1.49720 1.50899 1.51866 1.52161 1.53675 Alpha virt. eigenvalues -- 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0.000065 -0.000002 -0.000000 13 C 0.005716 0.000001 -0.000096 -0.000089 -0.000003 -0.000000 14 C 0.027581 0.000010 -0.000816 0.002521 -0.000071 -0.000000 15 H 0.000016 0.000000 0.000000 0.000028 0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 N 0.000007 -0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H -0.000005 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H -0.000084 -0.000000 0.000064 -0.000008 0.000000 0.000000 22 H 0.007680 -0.000004 0.000446 0.000120 0.000026 0.000000 23 H -0.000599 0.000008 0.000887 0.001029 0.000017 0.000000 24 C -0.342311 -0.039833 0.415830 0.056558 -0.013426 -0.000208 25 C 8.648483 0.421908 -0.030955 -0.022311 -0.003816 0.004454 26 H 0.421908 0.549024 -0.004950 0.000099 -0.000225 -0.000045 27 H -0.030955 -0.004950 0.507254 -0.000330 0.000077 -0.000000 28 H -0.022311 0.000099 -0.000330 0.539092 -0.004313 -0.000001 29 H -0.003816 -0.000225 0.000077 -0.004313 0.552170 0.000102 30 H 0.004454 -0.000045 -0.000000 -0.000001 0.000102 0.518945 31 H -0.001590 0.000051 -0.000001 0.000027 -0.001241 -0.024943 32 H -0.001866 0.000055 -0.000001 0.000005 -0.000933 -0.025066 33 O 0.020102 0.000030 0.003460 -0.000150 0.000006 -0.000000 34 H -0.002891 0.000003 -0.000118 -0.000004 0.000000 0.000000 35 H -0.003222 -0.000001 -0.000001 0.006505 0.000026 0.000000 36 O 0.000837 -0.000001 -0.000007 0.020294 0.000040 0.000000 37 H 0.000882 0.000000 -0.000003 0.004750 0.000028 0.000000 31 32 33 34 35 36 1 C 0.413713 0.412575 0.000059 -0.000005 0.000005 -0.000056 2 O -0.030092 -0.030294 -0.000008 -0.000001 -0.000003 -0.000001 3 C -0.041360 -0.035728 0.020013 -0.002749 0.003896 -0.014135 4 C 0.025581 0.026979 0.015250 -0.002151 0.021168 -0.051237 5 C 0.011227 0.007715 0.177863 0.013435 -0.007442 -0.070123 6 C -0.000243 -0.001068 -0.023917 0.032260 -0.011207 0.090358 7 C 0.000118 -0.000288 0.020046 0.003749 0.005079 0.056567 8 C -0.000186 0.000142 0.060231 0.001582 0.171700 -0.103579 9 C -0.000001 -0.000005 -0.219394 0.013818 -0.039354 0.135934 10 C -0.000002 -0.000001 0.294953 -0.010680 -0.027278 -0.193586 11 C -0.000000 -0.000000 -0.037761 -0.003743 0.000201 -0.023687 12 C -0.000000 -0.000000 -0.015511 -0.000430 -0.001163 -0.023036 13 C -0.000000 0.000000 -0.019659 0.000210 0.001660 0.018902 14 C -0.000006 0.000003 -0.127524 -0.000478 0.005917 0.050635 15 H -0.000000 0.000000 0.000078 -0.000000 0.001774 -0.001604 16 H 0.000000 -0.000000 0.000001 0.000000 0.000002 -0.000022 17 N -0.000000 0.000000 0.000148 -0.000002 0.000057 -0.000121 18 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000003 19 O 0.000000 -0.000000 -0.000006 0.000000 0.000001 -0.000003 20 H -0.000000 0.000000 -0.000030 0.000003 0.000012 -0.000030 21 H 0.000000 -0.000000 -0.003186 0.001687 0.000036 0.000413 22 H -0.000000 0.000000 -0.002464 0.000135 -0.011094 0.001156 23 H -0.000000 0.000000 -0.015122 0.000899 -0.001570 -0.004006 24 C -0.001848 -0.003083 -0.143780 -0.033875 0.017780 0.055312 25 C -0.001590 -0.001866 0.020102 -0.002891 -0.003222 0.000837 26 H 0.000051 0.000055 0.000030 0.000003 -0.000001 -0.000001 27 H -0.000001 -0.000001 0.003460 -0.000118 -0.000001 -0.000007 28 H 0.000027 0.000005 -0.000150 -0.000004 0.006505 0.020294 29 H -0.001241 -0.000933 0.000006 0.000000 0.000026 0.000040 30 H -0.024943 -0.025066 -0.000000 0.000000 0.000000 0.000000 31 H 0.546586 -0.043175 0.000000 -0.000000 -0.000000 -0.000002 32 H -0.043175 0.546608 -0.000000 -0.000000 -0.000000 -0.000002 33 O 0.000000 -0.000000 8.623871 0.231324 0.003581 -0.001894 34 H -0.000000 -0.000000 0.231324 0.533569 -0.000020 0.000008 35 H -0.000000 -0.000000 0.003581 -0.000020 0.336149 0.064050 36 O -0.000002 -0.000002 -0.001894 0.000008 0.064050 8.632023 37 H -0.000000 -0.000000 0.000091 -0.000004 0.000840 0.215598 37 1 C -0.000002 2 O -0.000000 3 C -0.006053 4 C -0.035391 5 C -0.050565 6 C 0.057307 7 C 0.021007 8 C 0.003462 9 C 0.004508 10 C -0.026490 11 C -0.002899 12 C -0.000966 13 C 0.006714 14 C 0.012309 15 H 0.000145 16 H -0.000000 17 N 0.000007 18 O 0.000000 19 O 0.000000 20 H -0.000000 21 H 0.000008 22 H 0.000598 23 H -0.000281 24 C 0.014837 25 C 0.000882 26 H 0.000000 27 H -0.000003 28 H 0.004750 29 H 0.000028 30 H 0.000000 31 H -0.000000 32 H -0.000000 33 O 0.000091 34 H -0.000004 35 H 0.000840 36 O 0.215598 37 H 0.546810 Mulliken charges: 1 1 C -0.140999 2 O -0.531558 3 C 0.231747 4 C 0.014723 5 C -0.422545 6 C 0.428321 7 C 0.058727 8 C -0.656656 9 C 1.012121 10 C -1.030652 11 C -0.442517 12 C 0.540644 13 C -0.196891 14 C 0.195259 15 H 0.125671 16 H 0.142693 17 N -0.143857 18 O -0.082068 19 O -0.304782 20 H 0.148719 21 H 0.154595 22 H 0.163650 23 H 0.170865 24 C -0.151116 25 C -0.426405 26 H 0.114069 27 H 0.145981 28 H 0.113333 29 H 0.116234 30 H 0.154436 31 H 0.147388 32 H 0.147428 33 O -0.860701 34 H 0.224470 35 H 0.461918 36 O -0.854996 37 H 0.232753 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308252 2 O -0.531558 3 C 0.231747 4 C 0.130957 5 C -0.309213 6 C 0.428321 7 C 0.229592 8 C -0.031088 9 C 1.012121 10 C -0.876057 11 C -0.293798 12 C 0.540644 13 C -0.054198 14 C 0.320930 17 N -0.143857 18 O -0.082068 19 O -0.304782 24 C -0.005134 25 C -0.312336 33 O -0.636231 36 O -0.622243 APT charges: 1 1 C 0.565464 2 O -1.138530 3 C 0.794694 4 C -0.229609 5 C -0.060363 6 C -0.136218 7 C 1.333420 8 C -1.265624 9 C 0.866308 10 C -0.442220 11 C 0.326817 12 C -0.775091 13 C 0.286313 14 C -0.439818 15 H 0.066019 16 H 0.105926 17 N 2.307637 18 O -1.174369 19 O -0.997830 20 H 0.110584 21 H 0.117180 22 H 0.080335 23 H -0.078722 24 C -0.006856 25 C -0.208310 26 H 0.056993 27 H 0.153016 28 H 0.160191 29 H 0.064331 30 H 0.001957 31 H -0.032038 32 H -0.032307 33 O -1.326318 34 H 0.159183 35 H 0.991940 36 O -1.348362 37 H 0.144276 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.503076 2 O -1.138530 3 C 0.794694 4 C -0.165278 5 C 0.099828 6 C -0.136218 7 C 1.254698 8 C -0.193349 9 C 0.866308 10 C -0.325040 11 C 0.437401 12 C -0.775091 13 C 0.392238 14 C -0.373800 17 N 2.307637 18 O -1.174369 19 O -0.997830 24 C 0.146161 25 C -0.151317 33 O -1.167135 36 O -1.204085 Electronic spatial extent (au): = 11312.5030 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8083 Y= -3.8047 Z= 0.2000 Tot= 11.4601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.7990 YY= -167.1564 ZZ= -126.5271 XY= 6.9373 XZ= -13.5125 YZ= 12.9893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6382 YY= 0.0044 ZZ= 40.6338 XY= 6.9373 XZ= -13.5125 YZ= 12.9893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -675.0686 YYY= -12.3719 ZZZ= 5.6282 XYY= -33.1156 XXY= -138.8264 XXZ= -30.8970 XZZ= 6.3948 YZZ= -6.4755 YYZ= 2.6182 XYZ= 5.7756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17151.0634 YYYY= -1876.0267 ZZZZ= -380.7266 XXXY= 495.0751 XXXZ= -476.7403 YYYX= -18.5070 YYYZ= 150.2033 ZZZX= -21.4067 ZZZY= 12.3085 XXYY= -2321.7419 XXZZ= -2348.7518 YYZZ= -305.4590 XXYZ= -82.7694 YYXZ= -14.7273 ZZXY= -0.5108 N-N= 1.502184305658D+03 E-N=-5.386289396801D+03 KE= 1.006591388352D+03 Exact polarizability: 622.606 -13.812 424.288 14.523 3.419 226.688 Approx polarizability: 633.894 -16.630 520.157 17.071 24.178 274.561 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 ----1116.0938 -185.2694 -0.0010 -0.0008 0.0003 24.6160 Low frequencies --- 33.0294 37.4515 42.2865 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 616.5652703 352.0083454 213.2195538 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 -- -1116.0808 -185.2594 38.6925 Red. masses -- 1.2181 8.5345 3.4986 Frc consts -- 0.8940 0.1726 0.0031 IR Inten -- 10157.7880 154.5521 0.4290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 0.05 0.03 2 8 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.08 3 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 4 6 0.00 0.00 0.00 -0.04 -0.04 -0.01 -0.04 0.05 0.17 5 6 0.01 -0.00 0.00 -0.04 -0.08 -0.00 -0.04 0.04 0.21 6 6 -0.00 0.01 0.00 -0.02 -0.10 0.02 0.00 -0.02 0.05 7 6 -0.02 0.07 0.01 -0.05 -0.20 0.05 0.01 -0.05 0.05 8 6 -0.00 -0.02 -0.01 -0.02 -0.06 -0.01 -0.01 -0.00 -0.01 9 6 0.02 0.01 -0.00 0.01 -0.04 0.02 -0.00 -0.00 -0.01 10 6 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.03 -0.04 11 6 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.04 -0.04 12 6 -0.01 0.00 -0.00 -0.02 0.01 0.01 -0.01 0.02 -0.01 13 6 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 -0.01 0.02 14 6 -0.00 0.00 0.00 0.00 -0.03 0.03 -0.00 -0.02 0.01 15 1 -0.00 0.00 0.00 0.01 -0.04 0.04 0.00 -0.04 0.04 16 1 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.02 0.04 17 7 0.01 0.00 0.00 0.04 0.03 0.02 -0.00 0.02 -0.00 18 8 -0.00 0.00 0.00 0.02 0.02 0.01 -0.00 0.02 0.00 19 8 -0.00 -0.00 -0.00 -0.03 -0.05 -0.04 -0.01 0.02 -0.01 20 1 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.01 0.06 -0.06 21 1 0.00 -0.00 0.01 -0.03 -0.01 -0.02 -0.02 0.05 -0.09 22 1 0.03 0.16 -0.07 -0.01 0.00 -0.02 -0.01 0.07 -0.03 23 1 -0.02 -0.03 0.02 0.00 -0.06 0.01 0.01 -0.14 0.07 24 6 -0.00 0.00 -0.00 0.03 -0.05 0.04 0.04 -0.06 -0.13 25 6 -0.00 -0.00 -0.00 0.03 -0.01 0.02 0.04 -0.04 -0.16 26 1 0.00 0.00 -0.00 0.05 0.00 0.03 0.07 -0.07 -0.30 27 1 -0.01 0.00 -0.00 0.07 -0.06 0.08 0.07 -0.09 -0.22 28 1 0.03 0.00 -0.00 -0.05 -0.10 -0.01 -0.07 0.06 0.32 29 1 0.01 0.00 0.00 -0.07 -0.03 -0.02 -0.06 0.09 0.28 30 1 0.00 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.02 -0.25 31 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.17 -0.07 0.27 32 1 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.25 0.26 0.13 33 8 -0.00 -0.03 0.00 0.10 0.61 -0.11 0.03 -0.01 0.14 34 1 -0.00 -0.04 0.01 0.09 0.59 -0.10 -0.03 -0.03 0.12 35 1 -0.08 0.83 -0.50 -0.08 0.12 -0.12 -0.01 -0.06 -0.10 36 8 0.00 -0.08 0.04 0.01 -0.19 0.02 0.01 -0.08 -0.14 37 1 -0.01 0.01 -0.00 0.01 -0.15 0.01 0.02 -0.09 -0.14 4 5 6 A A A Frequencies -- 42.6448 63.0438 80.4114 Red. masses -- 3.7807 7.0711 6.6957 Frc consts -- 0.0041 0.0166 0.0255 IR Inten -- 3.5803 6.1101 2.5659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.02 -0.02 -0.21 -0.09 0.18 0.01 2 8 0.00 -0.03 -0.02 0.03 -0.02 -0.19 -0.03 0.16 0.01 3 6 -0.00 -0.02 -0.01 0.02 -0.02 -0.12 -0.02 0.08 -0.00 4 6 0.00 0.02 0.08 -0.00 -0.01 -0.06 -0.07 0.03 -0.04 5 6 -0.00 0.03 0.07 -0.01 -0.00 0.04 -0.06 -0.06 -0.05 6 6 -0.01 0.02 -0.01 -0.00 0.01 0.09 0.00 -0.09 -0.03 7 6 -0.01 0.04 -0.01 -0.01 0.01 0.16 0.00 -0.15 -0.00 8 6 0.01 0.03 0.01 -0.02 -0.01 0.17 0.01 -0.18 0.05 9 6 0.01 0.02 0.02 -0.02 -0.01 0.09 0.01 -0.13 0.07 10 6 0.02 -0.12 0.19 0.02 -0.00 0.04 -0.04 -0.14 0.12 11 6 0.02 -0.14 0.18 0.03 0.00 -0.04 -0.04 -0.04 0.09 12 6 0.01 -0.02 0.01 -0.01 -0.00 -0.08 0.02 0.06 -0.00 13 6 0.00 0.11 -0.15 -0.05 -0.01 -0.03 0.07 0.06 -0.04 14 6 0.00 0.13 -0.14 -0.06 -0.02 0.05 0.06 -0.04 -0.00 15 1 -0.00 0.23 -0.26 -0.09 -0.02 0.08 0.11 -0.03 -0.04 16 1 -0.00 0.19 -0.27 -0.08 -0.01 -0.06 0.11 0.14 -0.10 17 7 0.01 -0.03 -0.01 -0.00 0.00 -0.14 0.02 0.15 -0.04 18 8 0.01 -0.03 -0.02 -0.02 0.00 -0.16 0.05 0.19 -0.06 19 8 0.02 -0.04 -0.00 0.01 -0.01 -0.15 0.00 0.18 -0.04 20 1 0.02 -0.24 0.30 0.06 0.01 -0.07 -0.08 -0.04 0.12 21 1 0.04 -0.22 0.37 0.05 0.00 0.06 -0.08 -0.21 0.18 22 1 0.01 0.03 0.01 -0.06 -0.06 0.19 0.04 -0.20 0.04 23 1 -0.02 0.06 -0.01 -0.03 0.02 0.16 -0.02 -0.12 -0.00 24 6 -0.01 -0.01 -0.09 0.02 0.00 0.03 0.06 -0.03 -0.00 25 6 -0.01 -0.03 -0.09 0.03 -0.01 -0.08 0.05 0.05 0.01 26 1 -0.01 -0.06 -0.15 0.05 -0.02 -0.12 0.10 0.10 0.03 27 1 -0.01 -0.03 -0.14 0.03 0.00 0.07 0.12 -0.06 0.01 28 1 0.00 0.05 0.12 -0.02 0.00 0.08 -0.11 -0.09 -0.06 29 1 0.00 0.03 0.14 -0.01 -0.01 -0.09 -0.13 0.05 -0.05 30 1 0.02 -0.07 -0.09 0.02 -0.03 -0.26 -0.08 0.24 0.03 31 1 0.10 -0.08 0.17 0.05 -0.02 -0.19 -0.13 0.17 -0.00 32 1 -0.11 0.10 0.10 -0.03 -0.02 -0.20 -0.08 0.17 0.01 33 8 -0.08 0.06 -0.10 0.01 0.04 0.23 0.09 -0.17 -0.08 34 1 -0.02 0.06 -0.08 -0.01 0.01 0.24 0.12 -0.14 -0.09 35 1 0.01 0.05 0.02 -0.01 0.05 0.27 -0.02 -0.16 0.06 36 8 0.03 0.04 0.05 -0.00 0.07 0.34 -0.08 -0.17 0.07 37 1 0.03 0.05 0.04 -0.01 0.09 0.33 -0.08 -0.17 0.06 7 8 9 A A A Frequencies -- 111.7922 112.8121 119.1581 Red. masses -- 2.4828 3.4432 6.9658 Frc consts -- 0.0183 0.0258 0.0583 IR Inten -- 16.9660 29.9753 8.2803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.16 -0.01 0.04 0.14 0.15 -0.16 -0.02 2 8 -0.01 -0.03 -0.07 0.02 -0.02 -0.06 0.07 -0.12 -0.04 3 6 -0.01 -0.02 -0.04 0.01 -0.01 -0.02 0.06 -0.03 0.00 4 6 0.01 -0.02 -0.10 0.01 -0.03 -0.06 0.09 0.02 0.04 5 6 0.01 -0.02 -0.10 0.01 -0.03 -0.07 0.08 0.09 0.05 6 6 -0.01 0.00 -0.04 0.01 -0.02 -0.02 0.03 0.11 0.05 7 6 -0.01 0.03 -0.00 0.00 -0.03 -0.03 0.03 0.09 0.02 8 6 0.02 0.03 0.03 -0.02 -0.03 -0.05 -0.04 0.02 0.02 9 6 0.02 0.00 0.06 -0.03 0.00 -0.09 -0.05 -0.04 0.05 10 6 0.04 0.00 0.04 -0.06 0.00 -0.07 -0.05 -0.05 0.07 11 6 0.05 0.00 0.01 -0.07 0.00 -0.02 -0.06 -0.04 0.06 12 6 0.04 -0.01 0.01 -0.05 0.01 -0.02 -0.05 -0.01 0.01 13 6 0.02 -0.03 0.06 -0.02 0.05 -0.08 -0.05 -0.01 0.01 14 6 0.01 -0.02 0.08 -0.01 0.04 -0.12 -0.05 -0.03 0.03 15 1 0.00 -0.04 0.10 0.01 0.06 -0.15 -0.06 -0.02 0.02 16 1 0.00 -0.05 0.07 0.01 0.07 -0.09 -0.05 0.00 -0.01 17 7 0.04 0.00 -0.03 -0.06 -0.00 0.05 -0.07 0.03 -0.03 18 8 0.04 0.01 -0.04 -0.05 -0.01 0.07 -0.06 0.05 -0.05 19 8 0.05 -0.00 -0.04 -0.07 -0.00 0.07 -0.06 0.05 -0.03 20 1 0.06 0.01 -0.01 -0.08 -0.01 0.00 -0.05 -0.05 0.06 21 1 0.06 0.01 0.05 -0.08 -0.00 -0.09 -0.05 -0.06 0.07 22 1 0.05 0.04 0.01 -0.06 -0.06 -0.03 -0.04 0.05 0.02 23 1 -0.04 0.03 0.01 0.02 -0.04 -0.03 0.06 0.10 0.00 24 6 -0.02 0.01 0.01 0.01 0.00 0.04 -0.01 0.08 0.05 25 6 -0.02 0.00 0.01 0.01 0.00 0.03 -0.00 0.00 0.02 26 1 -0.03 0.01 0.05 0.00 0.02 0.07 -0.04 -0.03 0.01 27 1 -0.03 0.03 0.06 -0.01 0.02 0.08 -0.08 0.11 0.04 28 1 0.01 -0.03 -0.14 0.02 -0.04 -0.09 0.11 0.11 0.04 29 1 0.01 -0.03 -0.12 0.01 -0.03 -0.09 0.14 -0.00 0.04 30 1 0.02 -0.09 -0.21 0.03 -0.06 -0.22 0.16 -0.25 -0.12 31 1 0.22 -0.18 0.54 0.22 -0.15 0.49 0.27 -0.16 0.06 32 1 -0.32 0.39 0.32 -0.30 0.37 0.28 0.09 -0.08 0.01 33 8 -0.10 0.03 0.03 0.18 -0.02 0.07 0.35 -0.01 -0.10 34 1 -0.06 0.00 0.06 0.10 -0.02 0.04 0.25 0.08 -0.18 35 1 -0.04 0.01 -0.01 0.05 0.02 0.04 -0.15 0.00 -0.03 36 8 -0.11 0.00 -0.05 0.12 0.04 0.12 -0.32 -0.01 -0.10 37 1 -0.11 -0.00 -0.05 0.11 0.05 0.11 -0.31 -0.02 -0.09 10 11 12 A A A Frequencies -- 134.1307 147.4595 154.5044 Red. masses -- 4.8588 6.8229 6.6843 Frc consts -- 0.0515 0.0874 0.0940 IR Inten -- 23.7797 47.0219 5.3362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.10 -0.07 -0.03 0.08 -0.21 -0.01 -0.10 2 8 -0.04 -0.00 0.14 -0.08 -0.02 0.05 -0.14 -0.03 -0.05 3 6 -0.03 -0.02 0.01 -0.07 -0.01 -0.04 -0.13 -0.05 0.02 4 6 -0.01 -0.01 -0.00 -0.03 0.00 -0.07 -0.13 -0.04 0.05 5 6 -0.01 -0.01 -0.07 -0.03 0.04 -0.10 -0.12 -0.05 0.07 6 6 -0.01 -0.03 -0.14 -0.05 0.05 -0.10 -0.08 -0.06 0.06 7 6 -0.01 -0.02 -0.08 -0.05 0.05 -0.01 -0.05 -0.02 0.04 8 6 0.02 0.00 -0.08 -0.01 0.06 0.05 0.03 0.05 0.04 9 6 0.03 -0.01 -0.04 -0.01 0.03 0.13 0.05 0.11 0.01 10 6 0.01 -0.02 -0.02 0.01 -0.01 0.15 0.10 0.12 -0.03 11 6 0.01 -0.02 0.00 0.02 -0.03 0.11 0.11 0.09 -0.05 12 6 0.03 0.00 -0.00 -0.02 -0.03 0.07 0.09 0.06 -0.03 13 6 0.05 0.02 -0.03 -0.05 -0.05 0.13 0.06 0.10 -0.04 14 6 0.05 0.01 -0.05 -0.05 -0.02 0.16 0.05 0.13 -0.02 15 1 0.07 0.02 -0.08 -0.09 -0.03 0.19 0.04 0.14 -0.03 16 1 0.06 0.04 -0.04 -0.08 -0.07 0.13 0.03 0.09 -0.06 17 7 0.05 0.01 0.02 -0.01 -0.00 -0.06 0.13 -0.03 0.01 18 8 0.05 0.01 0.03 -0.04 0.02 -0.12 0.10 -0.08 0.04 19 8 0.03 -0.01 0.01 0.01 -0.00 -0.09 0.15 -0.09 -0.01 20 1 -0.00 -0.02 0.03 0.05 -0.04 0.10 0.12 0.09 -0.05 21 1 -0.00 -0.03 -0.02 0.03 0.00 0.16 0.12 0.13 -0.03 22 1 0.04 -0.00 -0.08 0.06 0.08 0.02 0.04 0.06 0.03 23 1 -0.05 -0.07 -0.06 -0.13 0.04 0.02 -0.06 -0.02 0.05 24 6 -0.01 -0.05 -0.19 -0.09 0.02 -0.13 -0.10 -0.06 0.09 25 6 -0.02 -0.05 -0.12 -0.09 -0.02 -0.10 -0.10 -0.05 0.07 26 1 -0.03 -0.06 -0.15 -0.11 -0.03 -0.10 -0.09 -0.03 0.07 27 1 -0.03 -0.05 -0.24 -0.14 0.04 -0.14 -0.13 -0.04 0.09 28 1 0.00 -0.01 -0.06 -0.02 0.05 -0.08 -0.13 -0.06 0.07 29 1 -0.01 -0.00 0.04 -0.01 -0.01 -0.06 -0.13 -0.04 0.05 30 1 -0.06 0.06 0.45 -0.10 0.02 0.31 -0.19 0.01 -0.27 31 1 -0.26 0.08 -0.16 -0.23 0.01 -0.06 -0.13 -0.04 -0.01 32 1 0.27 -0.22 -0.01 0.13 -0.12 0.02 -0.37 0.02 -0.06 33 8 0.10 0.07 0.24 0.25 -0.01 0.04 0.23 -0.09 -0.11 34 1 -0.05 -0.02 0.23 0.11 0.04 -0.04 0.14 0.05 -0.21 35 1 -0.08 0.09 -0.01 0.10 -0.01 -0.03 -0.00 0.04 0.01 36 8 -0.21 0.09 0.09 0.33 -0.01 -0.10 -0.10 0.04 0.00 37 1 -0.21 0.12 0.08 0.33 -0.03 -0.10 -0.10 0.04 -0.00 13 14 15 A A A Frequencies -- 179.4869 211.2601 222.0047 Red. masses -- 4.0909 7.0115 3.7597 Frc consts -- 0.0776 0.1844 0.1092 IR Inten -- 18.1354 201.1550 38.0307 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.13 0.03 -0.08 0.09 -0.14 0.12 0.06 2 8 0.06 0.02 0.00 -0.05 -0.06 -0.04 0.03 -0.00 -0.11 3 6 0.06 -0.03 -0.08 -0.05 0.03 -0.06 0.03 -0.08 -0.05 4 6 0.04 -0.06 -0.11 -0.02 0.06 -0.05 0.02 -0.08 -0.02 5 6 0.03 -0.07 -0.04 -0.03 0.11 -0.01 0.02 -0.06 0.08 6 6 0.03 -0.05 0.04 -0.04 0.12 0.02 0.02 -0.04 0.11 7 6 -0.00 -0.02 0.13 -0.03 0.06 0.07 0.02 0.03 0.04 8 6 0.00 0.01 0.13 -0.04 -0.07 0.15 0.00 0.10 -0.07 9 6 -0.01 0.09 0.07 -0.02 -0.07 0.03 0.00 0.02 -0.06 10 6 0.00 0.11 0.03 0.05 -0.05 -0.04 0.01 -0.03 -0.02 11 6 0.01 0.11 -0.02 0.05 -0.03 -0.14 0.00 -0.09 0.02 12 6 -0.03 0.08 -0.03 0.05 -0.04 -0.15 -0.01 -0.10 0.02 13 6 -0.05 0.12 -0.05 -0.02 -0.03 -0.16 -0.03 -0.10 0.02 14 6 -0.05 0.12 0.00 -0.03 -0.03 -0.07 -0.03 -0.04 -0.02 15 1 -0.08 0.14 -0.00 -0.06 -0.02 -0.07 -0.05 -0.03 -0.02 16 1 -0.06 0.13 -0.07 -0.07 -0.03 -0.21 -0.05 -0.13 0.04 17 7 -0.05 -0.02 0.00 -0.02 -0.08 -0.05 -0.04 -0.02 -0.03 18 8 -0.09 -0.10 0.04 0.03 -0.08 0.11 -0.00 0.07 -0.07 19 8 -0.04 -0.08 -0.03 0.22 0.27 0.22 0.04 0.13 0.11 20 1 0.03 0.10 -0.03 0.09 -0.03 -0.18 0.03 -0.12 0.04 21 1 0.01 0.11 0.04 0.08 -0.05 0.00 0.03 -0.02 -0.01 22 1 -0.01 0.03 0.13 -0.07 -0.13 0.17 -0.03 0.17 -0.07 23 1 -0.03 0.01 0.13 -0.05 0.13 0.06 0.07 -0.04 0.04 24 6 0.07 -0.05 -0.04 -0.08 0.10 -0.00 0.03 -0.06 0.07 25 6 0.08 -0.04 -0.10 -0.08 0.05 -0.05 0.04 -0.08 -0.00 26 1 0.09 -0.05 -0.13 -0.09 0.04 -0.07 0.04 -0.08 -0.02 27 1 0.10 -0.07 -0.03 -0.11 0.12 0.00 0.03 -0.05 0.09 28 1 0.02 -0.07 -0.04 -0.03 0.12 0.01 0.02 -0.06 0.08 29 1 0.02 -0.06 -0.17 0.01 0.05 -0.06 0.02 -0.09 -0.07 30 1 -0.01 0.18 0.51 -0.00 -0.10 0.33 -0.17 0.34 0.39 31 1 -0.27 0.07 -0.05 -0.09 -0.06 -0.01 -0.50 0.05 -0.08 32 1 0.36 -0.02 0.04 0.26 -0.08 0.04 0.11 0.06 -0.00 33 8 -0.00 -0.06 -0.05 -0.01 0.06 0.03 0.02 0.03 -0.03 34 1 0.05 0.02 -0.07 -0.01 0.02 0.05 0.07 0.08 -0.04 35 1 0.01 -0.06 0.05 0.02 -0.15 0.12 -0.03 0.15 -0.11 36 8 -0.06 -0.09 -0.05 0.03 -0.19 -0.01 -0.02 0.13 -0.03 37 1 -0.06 -0.11 -0.04 0.03 -0.22 0.00 -0.01 0.15 -0.04 16 17 18 A A A Frequencies -- 235.4613 240.4117 270.1142 Red. masses -- 4.8789 6.8934 4.6758 Frc consts -- 0.1594 0.2347 0.2010 IR Inten -- 140.5069 36.3044 8.0969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.10 -0.07 0.05 -0.14 0.24 -0.06 0.05 2 8 0.02 0.06 0.17 0.03 0.06 0.11 0.00 0.02 -0.08 3 6 0.03 -0.01 0.07 0.04 -0.04 0.06 -0.04 0.09 -0.03 4 6 0.02 -0.04 0.03 0.04 -0.06 0.01 -0.11 0.04 -0.01 5 6 0.04 -0.07 -0.07 0.05 -0.08 -0.06 -0.11 -0.06 0.03 6 6 0.02 -0.06 -0.08 0.03 -0.06 -0.04 -0.05 -0.10 0.01 7 6 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.13 -0.03 8 6 0.02 0.01 0.04 0.03 0.06 -0.03 -0.02 0.01 -0.13 9 6 -0.00 0.06 0.04 0.01 0.03 0.03 -0.02 0.06 -0.05 10 6 0.02 0.08 -0.00 0.01 -0.02 0.09 -0.05 0.03 0.00 11 6 0.02 0.04 -0.02 0.01 -0.03 0.04 -0.05 0.01 0.09 12 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 0.10 13 6 -0.06 -0.01 0.00 -0.04 -0.02 -0.01 -0.01 0.02 0.09 14 6 -0.05 0.03 0.03 -0.03 0.01 0.01 -0.00 0.05 -0.00 15 1 -0.09 0.04 0.06 -0.07 0.04 -0.00 0.02 0.05 -0.02 16 1 -0.09 -0.04 0.01 -0.06 -0.02 -0.02 -0.00 0.01 0.12 17 7 -0.09 -0.08 -0.05 -0.08 -0.02 -0.06 0.01 -0.04 -0.03 18 8 -0.12 0.05 -0.20 -0.11 -0.24 0.24 -0.10 -0.07 -0.06 19 8 0.11 0.01 0.26 0.06 0.32 -0.24 0.24 0.06 -0.02 20 1 0.07 0.04 -0.06 0.04 -0.06 0.05 -0.07 0.01 0.12 21 1 0.04 0.11 -0.02 0.02 -0.06 0.15 -0.07 0.04 -0.02 22 1 0.04 -0.04 0.05 0.06 0.10 -0.05 0.00 0.07 -0.15 23 1 -0.05 0.07 -0.01 -0.01 -0.01 -0.00 -0.03 -0.22 -0.02 24 6 0.04 -0.07 -0.11 0.04 -0.06 -0.01 0.03 -0.03 0.04 25 6 0.04 -0.05 -0.03 0.04 -0.05 0.05 0.02 0.07 0.02 26 1 0.03 -0.06 -0.05 0.03 -0.05 0.07 0.08 0.12 0.04 27 1 0.05 -0.08 -0.15 0.04 -0.06 -0.00 0.11 -0.07 0.07 28 1 0.04 -0.06 -0.08 0.06 -0.08 -0.09 -0.16 -0.09 0.04 29 1 0.01 -0.02 0.08 0.03 -0.06 0.02 -0.17 0.07 -0.03 30 1 0.05 -0.05 -0.55 -0.02 0.07 -0.50 0.21 -0.25 0.22 31 1 0.32 0.05 0.07 0.14 0.07 -0.03 0.27 -0.01 0.01 32 1 -0.41 0.03 -0.01 -0.41 0.02 -0.08 0.45 -0.00 0.02 33 8 0.01 0.02 -0.05 0.02 0.03 0.07 0.00 -0.03 -0.00 34 1 0.01 0.02 -0.05 0.01 0.01 0.08 0.05 0.00 0.00 35 1 0.02 0.03 0.05 -0.01 0.08 -0.09 -0.03 0.07 -0.13 36 8 -0.03 -0.02 0.05 -0.01 0.04 -0.07 -0.00 0.05 0.02 37 1 -0.03 -0.02 0.05 -0.01 0.05 -0.07 -0.01 0.09 0.01 19 20 21 A A A Frequencies -- 283.1009 305.7679 318.8078 Red. masses -- 4.5461 1.0495 5.7948 Frc consts -- 0.2147 0.0578 0.3470 IR Inten -- 30.1590 124.1083 20.2650 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.05 0.01 -0.02 -0.01 0.00 -0.05 0.02 -0.03 2 8 -0.04 0.07 0.13 -0.01 -0.01 -0.00 0.02 0.03 0.18 3 6 -0.04 0.06 -0.03 -0.00 0.00 -0.00 0.04 -0.05 -0.06 4 6 -0.09 0.01 -0.10 -0.00 0.01 0.01 0.07 -0.06 -0.14 5 6 -0.09 -0.07 -0.02 -0.00 0.00 -0.00 0.05 0.04 -0.00 6 6 -0.04 -0.07 0.07 0.00 0.00 -0.01 -0.01 0.09 0.14 7 6 -0.04 -0.03 0.15 0.00 0.00 -0.01 -0.02 0.04 0.12 8 6 -0.02 0.11 0.04 0.01 -0.00 -0.00 -0.15 -0.01 0.02 9 6 0.00 0.04 0.00 0.01 -0.00 0.00 -0.13 -0.05 -0.11 10 6 0.07 -0.00 -0.01 0.00 -0.00 0.00 -0.16 -0.05 -0.09 11 6 0.07 -0.09 -0.05 0.00 0.01 -0.00 -0.15 -0.02 0.04 12 6 0.01 -0.11 -0.06 0.00 0.01 -0.00 -0.05 0.02 0.10 13 6 -0.04 -0.10 -0.05 0.00 0.00 0.00 -0.02 0.03 0.06 14 6 -0.06 -0.00 -0.02 0.01 -0.00 0.01 -0.04 -0.01 -0.06 15 1 -0.12 0.02 0.00 0.01 -0.01 0.01 0.05 -0.04 -0.09 16 1 -0.11 -0.13 -0.07 0.01 0.00 0.01 0.00 0.05 0.07 17 7 0.03 0.01 0.01 -0.01 0.00 -0.00 0.15 0.03 0.05 18 8 0.17 0.08 0.07 -0.01 -0.00 -0.00 0.10 0.03 0.02 19 8 -0.16 0.04 0.01 -0.01 -0.00 0.00 0.24 -0.06 -0.07 20 1 0.13 -0.12 -0.07 0.00 0.01 -0.01 -0.26 0.02 0.09 21 1 0.12 0.01 0.03 0.00 -0.01 0.01 -0.19 -0.03 -0.15 22 1 -0.04 0.23 0.03 0.01 -0.00 -0.01 -0.28 0.03 0.05 23 1 -0.08 -0.13 0.18 -0.00 -0.01 -0.01 0.06 0.00 0.10 24 6 0.03 -0.05 -0.01 0.00 0.00 -0.00 -0.01 0.04 -0.00 25 6 0.02 0.02 -0.07 0.00 0.00 -0.01 0.01 -0.06 -0.14 26 1 0.08 0.05 -0.11 0.00 0.00 -0.00 -0.02 -0.11 -0.21 27 1 0.10 -0.09 -0.01 0.02 0.00 0.03 -0.03 0.04 -0.02 28 1 -0.13 -0.10 -0.03 -0.00 0.00 0.00 0.08 0.06 -0.01 29 1 -0.13 0.02 -0.14 -0.00 0.01 0.02 0.11 -0.09 -0.20 30 1 0.17 -0.27 -0.17 -0.02 -0.01 0.01 -0.02 0.04 -0.28 31 1 0.42 0.04 0.07 -0.02 -0.01 -0.00 0.09 0.05 0.03 32 1 0.05 -0.02 0.04 -0.01 -0.01 0.00 -0.29 -0.03 0.00 33 8 0.02 -0.03 -0.04 -0.03 0.01 -0.02 -0.02 -0.01 -0.02 34 1 0.19 0.10 -0.04 0.90 -0.12 0.41 0.19 0.04 0.03 35 1 -0.03 0.12 -0.07 0.00 0.00 -0.00 -0.06 -0.05 0.03 36 8 0.01 0.09 -0.03 0.00 0.00 0.00 0.02 0.00 -0.01 37 1 0.00 0.10 -0.04 -0.00 0.01 0.00 0.02 -0.01 -0.00 22 23 24 A A A Frequencies -- 338.8127 348.0436 401.2410 Red. masses -- 6.0953 5.3881 4.9238 Frc consts -- 0.4123 0.3845 0.4670 IR Inten -- 9.3572 18.6482 52.3485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.01 0.10 0.13 -0.02 0.20 0.18 -0.02 2 8 -0.10 -0.03 0.04 0.15 0.03 -0.10 0.08 0.13 0.04 3 6 -0.03 0.04 -0.04 0.04 -0.05 0.09 -0.06 -0.12 -0.04 4 6 0.00 0.06 -0.06 0.02 -0.05 0.14 -0.05 -0.12 -0.01 5 6 0.00 0.06 -0.01 0.02 -0.04 -0.04 -0.06 -0.01 0.04 6 6 0.04 0.04 0.04 -0.05 -0.03 -0.14 -0.10 0.03 0.07 7 6 0.07 -0.01 0.04 -0.10 0.03 -0.11 -0.03 0.12 -0.03 8 6 0.07 -0.03 0.05 -0.08 -0.02 0.04 0.01 -0.01 0.05 9 6 0.08 0.14 -0.15 -0.10 0.13 -0.00 0.06 -0.05 -0.04 10 6 0.09 0.14 -0.13 -0.02 0.10 -0.02 0.06 -0.04 -0.05 11 6 0.05 -0.08 0.13 -0.00 -0.06 0.01 0.04 0.01 0.01 12 6 0.02 -0.19 0.24 -0.04 -0.12 0.05 0.08 0.01 0.05 13 6 0.04 -0.08 0.11 -0.13 -0.05 0.02 0.13 0.01 0.02 14 6 0.07 0.13 -0.16 -0.14 0.12 -0.02 0.13 -0.03 -0.04 15 1 0.06 0.22 -0.26 -0.20 0.18 -0.05 0.20 -0.05 -0.07 16 1 0.04 -0.11 0.16 -0.23 -0.11 -0.00 0.18 0.04 0.04 17 7 -0.07 -0.05 0.03 0.09 -0.02 0.02 -0.05 0.00 0.01 18 8 -0.06 0.02 -0.07 0.20 0.06 0.03 -0.10 -0.03 -0.03 19 8 -0.09 0.10 -0.10 0.02 0.02 -0.05 -0.06 0.01 -0.01 20 1 0.08 -0.13 0.16 0.05 -0.09 0.00 0.00 0.03 0.02 21 1 0.09 0.21 -0.23 0.06 0.16 -0.02 0.03 -0.05 -0.06 22 1 -0.03 -0.16 0.10 -0.07 -0.20 0.07 -0.02 -0.14 0.09 23 1 0.10 0.05 0.02 -0.13 0.22 -0.13 -0.01 0.25 -0.06 24 6 0.03 0.03 0.01 -0.06 -0.01 -0.04 -0.19 -0.02 0.07 25 6 0.01 0.03 -0.04 -0.04 -0.03 0.09 -0.14 -0.13 -0.07 26 1 0.05 0.06 -0.06 -0.13 -0.08 0.13 -0.22 -0.21 -0.11 27 1 0.02 0.04 0.00 -0.07 0.00 -0.02 -0.27 0.03 0.08 28 1 -0.03 0.04 -0.00 0.08 -0.01 -0.05 -0.01 0.02 0.04 29 1 0.01 0.05 -0.08 0.02 -0.04 0.22 0.01 -0.14 -0.00 30 1 -0.08 -0.10 -0.04 0.09 0.20 0.09 0.19 0.05 -0.04 31 1 -0.04 -0.07 0.01 -0.03 0.08 -0.05 0.28 0.21 -0.01 32 1 -0.13 -0.09 0.01 0.17 0.13 -0.04 0.21 0.17 -0.02 33 8 -0.02 -0.00 0.01 0.01 -0.02 0.03 0.01 0.03 0.01 34 1 -0.01 -0.02 0.02 0.16 -0.12 0.14 0.07 -0.06 0.07 35 1 0.17 -0.16 0.17 0.04 -0.12 0.14 0.03 -0.02 0.09 36 8 -0.04 -0.18 0.06 -0.01 -0.11 0.02 0.00 -0.01 -0.02 37 1 -0.05 -0.20 0.07 -0.01 -0.14 0.04 0.00 -0.03 -0.01 25 26 27 A A A Frequencies -- 428.2241 430.8394 440.4120 Red. masses -- 3.1651 3.0686 4.2147 Frc consts -- 0.3420 0.3356 0.4817 IR Inten -- 3.3644 4.0502 21.8231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 2 8 -0.05 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.03 -0.09 3 6 -0.01 0.04 0.01 0.01 -0.01 -0.04 -0.01 0.03 0.14 4 6 -0.04 0.08 0.19 0.00 0.00 -0.01 -0.01 0.02 0.09 5 6 0.02 -0.10 -0.20 -0.00 0.00 0.02 0.01 -0.02 -0.13 6 6 0.03 -0.04 0.02 -0.00 0.01 0.04 0.00 -0.02 -0.11 7 6 0.02 0.08 -0.02 0.01 -0.01 -0.06 -0.03 0.01 0.24 8 6 -0.00 -0.00 0.04 -0.00 -0.02 -0.05 -0.01 0.06 0.17 9 6 -0.01 -0.01 -0.01 -0.01 0.03 -0.01 0.02 -0.10 -0.02 10 6 -0.01 -0.00 -0.02 -0.01 -0.12 0.18 -0.02 -0.10 -0.04 11 6 -0.02 -0.01 0.01 0.02 0.12 -0.16 -0.03 0.05 -0.07 12 6 -0.01 0.00 0.00 0.01 0.02 -0.03 -0.00 -0.03 0.09 13 6 -0.00 0.01 -0.01 -0.03 -0.12 0.17 0.06 -0.04 0.05 14 6 -0.00 -0.02 0.00 -0.00 0.13 -0.14 0.06 -0.00 -0.16 15 1 0.00 -0.03 0.02 0.00 0.23 -0.26 0.13 0.07 -0.30 16 1 0.01 0.03 -0.02 -0.06 -0.30 0.39 0.12 -0.03 0.11 17 7 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.02 0.05 18 8 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.06 0.02 -0.01 19 8 0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.03 -0.01 -0.03 20 1 -0.03 -0.02 0.03 0.03 0.26 -0.34 -0.08 0.16 -0.17 21 1 -0.02 0.00 -0.03 -0.00 -0.25 0.41 -0.08 -0.12 -0.07 22 1 -0.04 -0.08 0.07 0.02 -0.05 -0.05 -0.11 0.25 0.17 23 1 0.05 0.27 -0.07 0.06 0.02 -0.08 -0.25 -0.12 0.33 24 6 0.02 0.01 0.20 -0.00 0.01 0.05 0.00 -0.02 -0.13 25 6 0.06 -0.04 -0.19 0.01 -0.01 -0.05 -0.02 0.02 0.09 26 1 0.14 -0.08 -0.44 0.02 -0.01 -0.08 -0.05 0.01 0.12 27 1 0.02 0.04 0.35 -0.00 0.02 0.07 -0.00 -0.03 -0.17 28 1 0.01 -0.17 -0.39 -0.00 0.00 0.01 0.03 -0.03 -0.18 29 1 -0.09 0.14 0.37 -0.00 0.01 -0.00 0.00 0.02 0.11 30 1 -0.02 -0.06 0.06 -0.00 -0.01 -0.01 -0.00 0.04 0.05 31 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.06 -0.03 -0.01 32 1 0.04 -0.03 -0.00 -0.02 -0.01 0.01 0.06 0.03 -0.02 33 8 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.02 34 1 -0.07 -0.03 -0.01 -0.05 -0.05 0.01 0.08 0.24 -0.11 35 1 0.00 0.04 0.04 0.01 -0.03 -0.00 -0.04 0.10 -0.01 36 8 0.01 0.02 -0.02 -0.00 -0.02 0.02 0.01 0.07 -0.04 37 1 -0.00 0.01 -0.02 -0.00 -0.02 0.02 0.01 0.07 -0.04 28 29 30 A A A Frequencies -- 450.8779 502.7549 526.0677 Red. masses -- 3.0851 3.2427 4.4654 Frc consts -- 0.3695 0.4829 0.7281 IR Inten -- 13.2649 47.8384 105.7694 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.08 -0.06 0.01 2 8 -0.10 0.03 -0.03 0.01 -0.00 0.03 0.25 -0.14 0.08 3 6 -0.03 0.04 0.00 0.02 -0.01 -0.07 0.09 0.09 -0.05 4 6 -0.03 -0.01 -0.07 0.00 0.00 -0.02 -0.05 0.05 -0.03 5 6 -0.02 -0.07 0.09 -0.01 0.00 0.05 -0.08 -0.09 0.05 6 6 0.06 -0.09 0.02 -0.01 -0.01 -0.01 -0.12 -0.08 -0.01 7 6 0.06 0.24 -0.09 -0.01 -0.02 -0.07 -0.15 0.06 -0.04 8 6 0.00 0.01 0.10 0.01 -0.09 0.01 -0.09 -0.01 0.06 9 6 -0.02 -0.03 -0.02 -0.00 -0.14 0.22 -0.03 -0.00 -0.05 10 6 -0.03 -0.03 -0.01 -0.01 0.03 0.00 0.03 -0.04 -0.04 11 6 -0.04 0.01 -0.01 0.00 0.06 -0.08 0.03 -0.01 0.02 12 6 -0.02 0.01 0.01 -0.03 -0.16 0.19 0.09 0.04 0.00 13 6 -0.01 -0.00 0.01 -0.01 0.04 -0.08 0.06 0.03 0.05 14 6 -0.01 -0.02 -0.03 -0.01 0.04 -0.03 0.06 0.00 0.01 15 1 0.00 -0.02 -0.04 -0.01 0.26 -0.29 0.13 -0.06 0.03 16 1 0.00 -0.00 0.02 0.00 0.24 -0.34 0.07 0.01 0.09 17 7 0.01 0.02 0.01 -0.00 -0.05 0.05 0.00 -0.03 -0.03 18 8 0.01 0.01 0.01 0.01 0.02 -0.03 0.00 -0.05 -0.03 19 8 0.03 -0.02 -0.02 0.00 0.03 -0.03 -0.06 0.03 0.02 20 1 -0.07 0.02 -0.01 0.05 0.26 -0.37 -0.04 -0.02 0.09 21 1 -0.04 -0.05 0.00 0.00 0.20 -0.27 0.04 -0.07 0.03 22 1 -0.08 -0.24 0.18 0.17 -0.03 -0.05 -0.14 -0.14 0.10 23 1 0.09 0.60 -0.16 0.00 -0.01 -0.08 -0.16 0.29 -0.07 24 6 0.07 -0.14 -0.06 0.00 0.01 0.05 0.01 0.02 0.00 25 6 0.05 0.02 0.09 0.01 0.01 -0.02 0.02 0.17 -0.04 26 1 0.13 0.11 0.17 0.01 0.03 0.02 0.03 0.19 -0.01 27 1 0.12 -0.18 -0.16 0.01 0.02 0.11 0.18 -0.05 0.06 28 1 -0.09 -0.10 0.15 -0.02 0.01 0.11 -0.10 -0.09 0.10 29 1 -0.06 -0.01 -0.15 -0.02 0.02 0.02 -0.23 0.14 -0.05 30 1 -0.00 -0.15 0.04 -0.01 0.02 -0.02 -0.03 0.34 -0.10 31 1 0.07 -0.00 0.01 -0.01 -0.00 -0.00 -0.27 -0.15 0.00 32 1 0.08 0.01 0.01 -0.04 -0.03 0.00 -0.28 -0.15 0.02 33 8 0.02 0.04 0.01 0.00 0.02 -0.00 0.02 0.00 0.01 34 1 -0.05 -0.19 0.11 -0.05 -0.13 0.06 -0.02 -0.03 0.01 35 1 -0.00 0.06 0.15 -0.13 0.11 -0.13 -0.05 0.06 0.05 36 8 0.00 -0.00 -0.04 0.01 0.09 -0.05 0.00 0.02 -0.03 37 1 0.01 -0.05 -0.01 0.03 0.12 -0.05 0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 543.9400 561.2771 596.0792 Red. masses -- 6.3332 2.9485 1.4029 Frc consts -- 1.1040 0.5473 0.2937 IR Inten -- 55.8657 17.5134 10.9227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 2 8 -0.07 0.02 -0.07 0.08 -0.05 -0.04 0.01 -0.00 -0.00 3 6 -0.03 0.04 0.20 -0.04 0.08 0.22 0.00 0.02 0.03 4 6 0.02 -0.02 -0.01 -0.02 0.01 -0.04 -0.00 -0.00 -0.01 5 6 0.03 -0.01 -0.07 -0.02 -0.02 -0.05 0.00 -0.02 0.01 6 6 0.01 0.05 0.14 -0.04 0.05 0.20 -0.01 -0.00 0.03 7 6 0.02 0.01 0.02 0.01 -0.02 -0.04 -0.00 0.05 -0.05 8 6 -0.09 -0.05 -0.07 -0.00 -0.05 -0.04 -0.01 0.08 -0.06 9 6 -0.08 -0.06 0.00 0.01 0.02 0.04 -0.01 -0.02 0.02 10 6 -0.06 -0.02 -0.01 0.03 0.02 0.02 0.01 -0.02 0.02 11 6 -0.04 0.10 0.05 0.04 -0.03 -0.04 0.01 0.01 -0.03 12 6 0.09 0.05 0.09 -0.01 -0.05 -0.01 0.01 -0.03 0.03 13 6 0.02 0.16 0.09 0.00 -0.04 -0.04 0.01 0.02 -0.02 14 6 0.03 0.04 0.05 -0.00 0.02 0.02 0.00 -0.01 0.02 15 1 0.17 0.01 -0.03 -0.05 0.05 0.01 0.01 0.02 -0.03 16 1 0.05 0.20 0.05 -0.03 -0.04 -0.09 0.00 0.07 -0.09 17 7 0.04 -0.21 -0.15 -0.02 0.07 0.06 -0.00 0.01 0.01 18 8 0.21 -0.18 -0.13 -0.08 0.06 0.04 -0.01 0.01 0.00 19 8 -0.19 0.14 0.08 0.05 -0.04 -0.03 0.00 -0.00 -0.01 20 1 -0.17 0.20 0.01 0.11 -0.04 -0.08 0.01 0.07 -0.10 21 1 -0.08 0.01 -0.08 0.08 0.05 0.03 0.02 0.02 -0.05 22 1 -0.10 0.01 -0.07 0.05 -0.08 -0.06 0.01 0.01 -0.06 23 1 0.14 -0.05 -0.01 0.17 0.02 -0.10 0.05 0.08 -0.08 24 6 0.02 -0.03 -0.07 -0.02 -0.01 -0.06 -0.00 -0.01 -0.00 25 6 0.01 -0.03 0.02 -0.03 0.02 -0.03 -0.00 0.01 -0.01 26 1 0.04 -0.10 -0.23 0.01 -0.08 -0.37 0.01 -0.00 -0.05 27 1 0.03 -0.09 -0.33 0.03 -0.11 -0.38 0.03 -0.04 -0.02 28 1 0.06 -0.06 -0.29 0.00 -0.09 -0.33 -0.00 -0.03 -0.02 29 1 0.09 -0.10 -0.25 -0.00 -0.08 -0.40 -0.01 -0.01 -0.06 30 1 -0.00 -0.09 0.04 0.01 0.10 -0.02 -0.00 0.01 -0.00 31 1 0.04 0.01 0.01 -0.07 -0.05 0.01 -0.01 -0.01 0.00 32 1 0.08 0.06 -0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.00 33 8 0.00 0.02 -0.01 0.01 0.02 -0.01 -0.02 -0.05 0.05 34 1 0.00 -0.05 0.03 -0.07 -0.33 0.13 0.26 0.85 -0.30 35 1 -0.07 -0.01 -0.08 0.01 -0.02 -0.02 0.00 -0.08 0.07 36 8 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 0.03 37 1 0.00 0.04 -0.01 -0.01 0.02 -0.01 -0.00 -0.09 0.04 34 35 36 A A A Frequencies -- 609.9539 630.7658 641.9051 Red. masses -- 6.2452 3.6280 4.4518 Frc consts -- 1.3690 0.8505 1.0808 IR Inten -- 111.0326 130.6771 60.1447 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.00 -0.01 0.00 0.00 0.02 -0.00 2 8 0.21 -0.09 0.05 -0.01 0.00 -0.00 -0.03 0.01 -0.00 3 6 -0.15 0.03 -0.02 0.02 -0.01 -0.01 0.01 0.05 -0.05 4 6 -0.08 0.12 -0.04 -0.01 -0.02 0.01 0.13 0.12 0.00 5 6 -0.07 0.02 -0.02 -0.01 -0.00 -0.01 0.16 -0.10 0.03 6 6 0.07 -0.03 0.02 -0.01 -0.00 -0.02 0.01 -0.07 -0.00 7 6 0.20 0.03 0.03 -0.01 0.03 0.01 -0.00 0.03 0.06 8 6 0.24 0.12 -0.01 -0.05 0.20 -0.10 -0.04 0.16 -0.08 9 6 0.13 -0.04 -0.01 -0.05 -0.06 -0.04 -0.06 0.05 0.03 10 6 -0.07 0.04 0.05 0.16 -0.14 -0.05 -0.13 0.01 0.06 11 6 -0.10 0.13 0.09 0.15 0.08 0.01 -0.11 -0.09 -0.12 12 6 -0.19 0.04 0.01 0.06 0.01 0.10 0.07 -0.07 0.01 13 6 -0.09 -0.01 -0.02 -0.11 0.13 0.03 0.14 -0.03 -0.06 14 6 -0.05 -0.12 -0.08 -0.12 -0.10 -0.02 0.12 0.07 0.12 15 1 -0.13 -0.07 -0.09 -0.02 -0.10 -0.10 0.12 0.10 0.08 16 1 0.06 0.07 0.02 -0.08 0.23 -0.07 0.06 -0.00 -0.18 17 7 -0.01 -0.08 -0.07 -0.00 0.02 0.04 0.01 0.01 0.02 18 8 0.14 -0.01 0.00 -0.03 0.02 0.01 -0.02 -0.02 -0.02 19 8 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 20 1 -0.07 0.15 0.03 0.06 0.21 -0.08 -0.09 -0.01 -0.23 21 1 -0.25 0.01 -0.11 0.15 -0.11 -0.11 -0.04 0.10 0.02 22 1 0.24 0.14 -0.01 -0.08 0.30 -0.11 -0.07 0.30 -0.09 23 1 0.16 -0.09 0.07 -0.02 -0.08 0.03 -0.05 -0.13 0.10 24 6 -0.11 -0.11 0.02 0.02 0.01 0.00 -0.11 -0.13 0.01 25 6 -0.14 0.01 -0.02 0.03 -0.00 0.01 -0.13 0.08 -0.03 26 1 -0.05 0.07 -0.03 0.02 -0.00 0.03 -0.07 0.15 0.04 27 1 -0.19 -0.08 0.02 0.03 0.02 0.03 -0.08 -0.13 0.08 28 1 -0.19 -0.06 -0.02 -0.01 0.01 0.00 0.11 -0.12 0.06 29 1 -0.10 0.13 -0.05 -0.02 -0.01 0.04 0.06 0.16 0.05 30 1 0.05 0.31 -0.08 -0.00 -0.02 0.01 -0.00 -0.01 0.01 31 1 -0.12 -0.03 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.00 32 1 -0.12 -0.03 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 33 8 -0.01 0.01 -0.01 0.02 0.01 -0.03 0.01 0.01 -0.03 34 1 -0.00 -0.11 0.05 -0.17 -0.57 0.19 -0.11 -0.44 0.15 35 1 0.14 -0.05 0.07 0.01 -0.22 0.06 0.05 -0.22 0.05 36 8 -0.01 -0.06 0.03 -0.00 -0.10 0.06 -0.00 -0.08 0.05 37 1 -0.04 -0.08 0.03 -0.01 -0.14 0.08 0.01 -0.11 0.07 37 38 39 A A A Frequencies -- 644.1163 677.7280 722.1485 Red. masses -- 5.8764 5.1603 3.7669 Frc consts -- 1.4365 1.3965 1.1574 IR Inten -- 53.0818 47.1963 5.7515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.00 2 8 -0.07 0.02 -0.02 -0.11 0.05 -0.04 -0.00 0.00 0.00 3 6 0.02 0.08 -0.01 0.19 0.04 0.12 0.01 -0.01 -0.03 4 6 0.22 0.15 -0.03 0.07 -0.15 -0.00 0.00 0.00 0.02 5 6 0.24 -0.12 0.08 0.05 -0.11 0.11 0.00 -0.00 -0.02 6 6 -0.00 -0.07 0.03 -0.17 -0.01 -0.02 -0.01 0.01 0.03 7 6 -0.02 -0.08 -0.01 -0.16 -0.01 -0.06 -0.00 -0.03 0.02 8 6 -0.01 -0.18 0.05 0.11 0.14 0.04 0.01 -0.07 0.02 9 6 0.01 -0.04 -0.02 0.13 -0.01 -0.00 0.03 0.14 -0.18 10 6 0.14 -0.03 -0.07 -0.04 0.06 0.05 -0.00 -0.05 0.10 11 6 0.13 0.06 0.10 -0.06 0.09 0.07 0.01 0.12 -0.11 12 6 -0.01 0.06 -0.01 -0.15 0.01 -0.00 -0.04 -0.07 0.09 13 6 -0.14 0.05 0.07 0.04 -0.07 -0.05 0.01 0.08 -0.13 14 6 -0.12 -0.04 -0.09 0.05 -0.12 -0.08 -0.00 -0.09 0.08 15 1 -0.10 -0.08 -0.06 -0.03 -0.07 -0.08 -0.04 -0.34 0.43 16 1 -0.10 0.01 0.16 0.19 0.01 -0.00 0.04 0.04 -0.05 17 7 -0.00 0.01 0.00 -0.04 -0.04 -0.05 -0.03 -0.17 0.19 18 8 -0.01 0.02 0.02 0.07 0.01 0.01 0.02 0.06 -0.06 19 8 0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.05 -0.07 20 1 0.10 -0.00 0.20 0.02 0.08 0.02 0.03 0.06 -0.05 21 1 0.10 -0.10 -0.01 -0.20 0.02 -0.07 -0.03 -0.31 0.51 22 1 0.03 -0.20 0.04 0.17 0.01 0.05 -0.11 -0.18 0.08 23 1 -0.00 -0.08 -0.02 -0.31 0.02 -0.01 0.02 0.05 0.00 24 6 -0.17 -0.14 0.02 -0.01 0.16 0.03 -0.00 0.01 -0.02 25 6 -0.20 0.12 -0.06 0.02 0.10 -0.08 -0.01 0.01 0.01 26 1 -0.13 0.15 -0.09 -0.11 -0.07 -0.29 -0.03 0.02 0.07 27 1 -0.11 -0.18 0.02 0.17 0.07 -0.02 -0.00 0.01 -0.03 28 1 0.22 -0.16 0.04 0.21 -0.03 -0.01 0.02 0.00 -0.03 29 1 0.14 0.17 -0.08 -0.02 -0.16 -0.26 -0.00 0.02 0.07 30 1 -0.01 -0.06 0.01 -0.04 -0.19 0.04 -0.00 -0.00 0.00 31 1 0.04 0.04 -0.00 0.05 -0.01 0.02 0.00 0.00 -0.00 32 1 0.04 0.04 -0.01 0.05 0.01 0.00 0.00 -0.00 -0.00 33 8 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 34 1 0.10 0.32 -0.10 -0.06 -0.18 0.05 0.01 0.04 -0.01 35 1 -0.02 0.12 -0.09 0.13 -0.01 0.12 0.10 0.09 0.02 36 8 -0.00 0.08 -0.05 -0.01 -0.04 0.01 -0.01 0.03 -0.02 37 1 0.03 0.11 -0.05 0.01 -0.09 0.04 -0.01 0.03 -0.03 40 41 42 A A A Frequencies -- 738.1296 760.8604 796.1937 Red. masses -- 3.8998 5.9053 6.9420 Frc consts -- 1.2519 2.0142 2.5928 IR Inten -- 2.4583 44.2772 466.1301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 2 8 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.09 -0.06 -0.23 0.03 -0.01 -0.04 0.09 0.00 -0.01 4 6 -0.02 -0.03 0.14 -0.01 -0.02 0.02 -0.05 -0.12 0.04 5 6 0.01 -0.09 -0.14 -0.00 -0.03 -0.02 -0.03 -0.09 0.03 6 6 -0.08 0.07 0.25 -0.02 0.01 0.05 -0.03 0.00 0.01 7 6 0.01 0.01 0.01 0.02 0.04 -0.03 0.16 -0.03 -0.01 8 6 -0.01 -0.02 -0.04 0.00 0.06 -0.03 0.24 0.03 0.06 9 6 0.03 -0.01 0.01 -0.02 -0.14 0.18 0.03 0.03 -0.01 10 6 0.01 0.03 0.03 -0.00 0.04 -0.08 -0.06 -0.08 -0.05 11 6 0.01 0.03 0.04 -0.01 -0.04 0.03 -0.08 -0.11 -0.11 12 6 -0.04 -0.01 0.01 0.03 0.18 -0.23 0.06 -0.00 0.03 13 6 0.01 -0.03 -0.01 -0.00 -0.03 0.04 -0.12 0.06 0.02 14 6 0.01 -0.02 -0.02 0.01 0.07 -0.08 -0.12 0.03 0.02 15 1 -0.00 0.04 -0.08 0.01 0.07 -0.09 -0.17 0.02 0.09 16 1 0.06 0.03 -0.05 -0.04 -0.29 0.36 -0.27 -0.01 -0.03 17 7 -0.03 0.03 -0.08 -0.03 -0.26 0.34 0.34 0.15 0.13 18 8 0.02 0.00 0.03 0.01 0.08 -0.10 -0.12 -0.16 -0.13 19 8 0.01 -0.02 0.01 0.01 0.08 -0.10 -0.10 0.09 0.06 20 1 0.07 0.06 -0.04 -0.06 -0.25 0.32 -0.23 -0.05 -0.07 21 1 -0.01 0.09 -0.08 -0.01 0.08 -0.14 -0.04 -0.09 -0.02 22 1 -0.00 -0.07 -0.04 0.17 0.27 -0.13 0.26 -0.21 0.10 23 1 0.22 0.06 -0.06 0.04 -0.05 -0.02 0.16 -0.08 0.00 24 6 0.00 0.02 -0.17 0.00 0.00 -0.02 -0.04 0.11 -0.04 25 6 -0.04 0.09 0.11 -0.01 0.02 0.02 -0.07 0.11 -0.04 26 1 -0.14 0.13 0.40 -0.02 0.02 0.04 -0.22 0.01 -0.03 27 1 0.08 -0.05 -0.32 0.03 -0.02 -0.07 0.02 0.08 -0.05 28 1 0.07 -0.09 -0.26 0.00 -0.04 -0.06 0.05 -0.08 -0.07 29 1 -0.12 0.09 0.47 -0.04 0.00 0.05 -0.16 -0.08 -0.03 30 1 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.03 0.01 31 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 33 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.03 -0.01 35 1 0.02 -0.03 0.00 -0.11 -0.16 -0.05 0.16 0.19 0.11 36 8 0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 0.01 -0.01 37 1 -0.01 -0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.03 -0.00 43 44 45 A A A Frequencies -- 815.0439 833.1769 845.7734 Red. masses -- 6.1856 9.1091 2.3154 Frc consts -- 2.4210 3.7256 0.9759 IR Inten -- 253.3011 317.1291 116.4999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.24 -0.47 0.11 -0.01 -0.02 0.00 2 8 0.02 0.01 0.01 0.27 0.48 -0.10 0.01 0.01 -0.02 3 6 -0.10 -0.03 -0.06 -0.02 0.01 -0.01 0.03 0.04 0.10 4 6 0.07 0.16 -0.01 0.01 -0.01 0.01 -0.03 -0.07 -0.03 5 6 0.04 0.12 -0.04 0.01 0.01 -0.00 -0.02 -0.05 0.00 6 6 0.01 0.01 0.06 -0.01 0.01 0.01 0.02 -0.00 -0.03 7 6 -0.21 -0.08 -0.06 0.00 -0.01 0.00 0.09 0.07 0.05 8 6 -0.11 0.09 0.01 0.04 0.01 0.01 -0.11 -0.09 -0.05 9 6 0.05 0.00 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.01 10 6 -0.00 0.08 0.09 -0.01 -0.02 -0.01 0.01 0.05 0.08 11 6 0.05 0.09 0.08 -0.02 -0.02 -0.02 0.05 0.04 0.07 12 6 -0.13 0.02 -0.03 0.02 -0.00 0.00 -0.06 -0.00 -0.01 13 6 0.06 -0.14 -0.09 -0.02 0.02 0.01 0.03 -0.04 -0.07 14 6 -0.01 -0.13 -0.10 -0.01 0.01 0.01 0.00 -0.02 -0.04 15 1 -0.11 -0.03 -0.15 -0.00 -0.01 0.03 -0.05 -0.13 0.13 16 1 0.21 -0.05 -0.06 -0.04 -0.00 0.02 0.07 -0.15 0.13 17 7 0.27 0.08 0.11 -0.01 0.00 -0.00 0.07 0.02 0.02 18 8 -0.08 -0.12 -0.11 0.00 0.00 0.00 -0.02 -0.03 -0.02 19 8 -0.08 0.08 0.05 0.00 -0.00 -0.00 -0.02 0.02 0.01 20 1 0.22 0.05 0.01 -0.05 0.00 -0.02 0.19 0.13 -0.13 21 1 -0.09 0.12 -0.07 -0.00 -0.01 -0.02 0.02 0.19 -0.14 22 1 -0.16 -0.10 0.06 0.06 -0.03 0.01 -0.16 0.25 -0.11 23 1 -0.19 0.26 -0.13 0.01 -0.04 0.01 0.20 0.05 0.02 24 6 0.04 -0.11 0.04 -0.08 -0.05 0.00 -0.01 0.01 -0.04 25 6 0.08 -0.12 0.09 -0.02 -0.06 0.02 -0.02 0.02 -0.10 26 1 0.24 -0.06 -0.08 -0.08 -0.10 0.01 -0.13 0.13 0.39 27 1 0.02 -0.16 -0.19 -0.17 -0.02 -0.04 -0.06 0.15 0.41 28 1 0.01 0.08 -0.11 0.02 0.01 -0.02 -0.04 0.00 0.21 29 1 0.23 0.10 0.02 0.06 -0.03 0.01 -0.11 -0.00 0.12 30 1 0.00 0.03 -0.01 -0.21 -0.44 0.10 -0.01 -0.02 0.01 31 1 0.00 0.01 -0.00 0.09 -0.15 0.00 -0.00 -0.01 -0.00 32 1 0.00 0.01 0.00 0.08 -0.12 0.09 0.00 -0.01 0.00 33 8 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.01 -0.07 0.03 0.02 0.01 0.00 -0.01 0.01 -0.01 35 1 -0.05 0.07 0.11 0.04 0.01 0.01 -0.09 -0.23 -0.11 36 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 37 1 -0.01 -0.07 0.02 -0.02 -0.00 -0.00 0.03 0.06 -0.01 46 47 48 A A A Frequencies -- 849.4975 858.9986 864.9388 Red. masses -- 1.3147 1.2939 1.3847 Frc consts -- 0.5590 0.5625 0.6104 IR Inten -- 35.8723 21.5209 35.7890 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 -0.00 -0.00 -0.00 2 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 3 6 0.01 0.01 0.02 -0.01 0.00 0.02 -0.00 0.01 0.05 4 6 -0.01 -0.02 -0.00 0.00 0.03 0.05 0.01 -0.03 -0.09 5 6 -0.00 -0.01 0.00 0.00 0.02 0.02 0.00 -0.01 -0.03 6 6 0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.00 -0.00 7 6 0.02 0.02 0.00 -0.02 -0.02 0.00 0.01 -0.03 0.03 8 6 -0.03 -0.02 -0.01 0.01 0.03 -0.01 -0.00 0.01 -0.02 9 6 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 0.03 -0.04 10 6 0.01 0.06 -0.06 -0.00 -0.02 0.02 -0.00 -0.02 0.04 11 6 0.01 0.06 -0.05 -0.00 -0.02 0.00 0.01 -0.01 0.02 12 6 -0.03 -0.00 0.01 0.01 0.03 -0.03 0.01 0.04 -0.05 13 6 0.00 -0.06 0.04 -0.01 -0.01 0.03 -0.00 -0.03 0.04 14 6 0.00 -0.04 0.04 -0.00 -0.02 0.03 -0.00 -0.03 0.05 15 1 0.01 0.25 -0.33 0.03 0.15 -0.20 0.03 0.23 -0.30 16 1 0.06 0.26 -0.34 -0.00 0.13 -0.15 0.01 0.19 -0.24 17 7 0.02 0.01 0.00 -0.02 -0.02 0.02 -0.01 -0.03 0.03 18 8 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 19 8 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 1 -0.01 -0.28 0.40 -0.01 0.05 -0.07 0.03 0.08 -0.12 21 1 -0.02 -0.29 0.49 0.01 0.09 -0.15 0.02 0.15 -0.21 22 1 0.01 0.14 -0.05 -0.07 -0.33 0.10 -0.13 -0.28 0.09 23 1 0.02 -0.01 0.01 0.02 -0.06 -0.00 0.09 0.03 -0.00 24 6 -0.00 0.00 -0.01 0.01 -0.02 -0.05 -0.01 0.02 0.01 25 6 -0.00 0.01 -0.02 0.02 -0.04 -0.08 -0.01 0.02 0.01 26 1 -0.03 0.03 0.08 -0.05 0.15 0.52 -0.01 -0.05 -0.19 27 1 -0.01 0.02 0.08 -0.05 0.11 0.36 0.00 -0.01 -0.09 28 1 -0.01 -0.01 0.03 0.04 -0.05 -0.23 -0.03 0.09 0.35 29 1 -0.03 -0.00 0.01 0.06 -0.09 -0.35 -0.06 0.14 0.53 30 1 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 31 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.01 0.01 35 1 -0.03 -0.12 -0.05 0.06 0.21 0.13 0.03 0.18 0.09 36 8 0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 37 1 0.01 0.02 -0.00 -0.04 -0.07 0.01 0.01 -0.05 0.02 49 50 51 A A A Frequencies -- 882.3691 916.9393 933.2291 Red. masses -- 1.8440 1.3544 1.6337 Frc consts -- 0.8459 0.6709 0.8383 IR Inten -- 109.0051 28.1850 154.7533 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 -0.00 -0.00 0.00 2 8 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 3 6 -0.02 0.02 0.09 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 4 6 0.03 0.01 -0.09 0.01 0.02 -0.01 -0.00 -0.01 0.03 5 6 0.01 0.02 -0.05 0.01 0.01 -0.00 0.01 0.00 0.01 6 6 -0.03 0.02 0.09 -0.02 0.00 0.03 0.04 -0.03 -0.04 7 6 -0.07 -0.04 -0.04 -0.05 -0.04 -0.01 0.05 -0.15 0.05 8 6 0.05 0.07 0.01 0.05 -0.05 0.05 -0.03 0.09 -0.02 9 6 0.02 -0.04 0.06 0.03 0.05 -0.05 -0.00 -0.03 0.04 10 6 -0.00 0.00 -0.06 -0.01 -0.05 0.01 0.01 -0.01 -0.02 11 6 -0.03 -0.01 -0.04 -0.03 -0.04 -0.00 0.01 0.01 -0.01 12 6 0.01 -0.03 0.04 0.01 0.02 -0.02 -0.04 -0.01 0.00 13 6 -0.01 0.04 -0.02 -0.02 0.01 0.03 0.02 0.01 -0.00 14 6 0.00 0.03 -0.04 -0.01 -0.01 0.03 0.02 0.03 0.00 15 1 -0.01 -0.16 0.22 -0.01 0.10 -0.10 0.02 -0.01 0.06 16 1 -0.03 -0.14 0.21 -0.03 0.13 -0.14 0.04 -0.04 0.09 17 7 -0.01 0.01 -0.03 -0.00 -0.01 0.01 -0.00 -0.01 -0.02 18 8 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 19 8 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 1 -0.09 -0.11 0.14 -0.06 0.09 -0.14 0.01 -0.07 0.08 21 1 -0.02 -0.17 0.18 -0.01 0.05 -0.16 0.03 -0.05 0.06 22 1 0.14 -0.12 0.02 0.18 0.52 -0.11 -0.22 -0.06 0.07 23 1 -0.01 0.05 -0.07 -0.05 0.49 -0.10 0.35 0.76 -0.20 24 6 0.01 -0.02 -0.03 0.00 0.00 -0.01 -0.01 0.05 -0.02 25 6 0.03 -0.05 -0.06 0.02 -0.02 -0.02 -0.04 0.03 -0.01 26 1 -0.00 0.11 0.43 0.00 0.04 0.17 -0.10 -0.02 -0.07 27 1 -0.01 0.05 0.22 0.01 0.00 0.01 -0.01 0.06 -0.00 28 1 -0.01 0.10 0.24 0.01 0.02 0.00 0.00 0.01 0.04 29 1 0.00 0.17 0.53 0.03 0.02 0.03 0.04 -0.08 -0.16 30 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.00 31 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 32 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 33 8 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 34 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 -0.04 0.01 35 1 -0.01 0.10 0.05 0.06 -0.30 -0.31 -0.13 0.20 -0.03 36 8 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 -0.00 37 1 0.02 -0.04 0.02 0.05 0.24 -0.07 0.04 0.01 0.01 52 53 54 A A A Frequencies -- 990.7961 997.9749 1006.7655 Red. masses -- 4.2950 1.3626 1.4211 Frc consts -- 2.4842 0.7996 0.8486 IR Inten -- 602.4068 19.2357 46.1321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.04 -0.01 -0.01 0.04 0.00 -0.01 0.03 0.00 0.00 4 6 -0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.00 -0.00 5 6 0.02 -0.03 -0.00 -0.01 0.01 -0.06 -0.01 0.02 -0.00 6 6 0.01 -0.00 -0.00 -0.02 0.01 0.04 -0.01 0.00 0.00 7 6 -0.01 -0.03 0.03 -0.02 0.01 -0.00 -0.01 0.01 0.00 8 6 0.02 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.01 0.00 9 6 -0.02 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 10 6 -0.13 0.14 0.17 0.00 -0.01 -0.01 0.01 -0.07 0.04 11 6 -0.01 0.06 -0.07 -0.01 -0.01 -0.00 0.02 0.05 -0.08 12 6 0.37 -0.01 0.06 -0.01 0.00 -0.00 -0.05 -0.02 0.02 13 6 -0.03 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.05 -0.06 14 6 -0.10 -0.18 -0.15 0.00 0.01 0.00 0.01 -0.01 0.08 15 1 -0.12 -0.21 -0.12 -0.00 0.00 0.01 0.06 0.28 -0.31 16 1 -0.13 -0.10 -0.05 -0.00 0.02 -0.01 -0.04 -0.30 0.39 17 7 -0.07 0.05 0.01 0.00 -0.00 0.00 0.01 0.00 -0.02 18 8 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 -0.14 -0.27 0.47 -0.01 0.02 -0.04 0.01 -0.36 0.45 21 1 -0.13 0.34 -0.13 0.00 -0.02 0.01 -0.01 0.18 -0.39 22 1 -0.01 -0.05 0.00 0.06 -0.02 -0.02 0.00 0.03 -0.01 23 1 0.08 0.21 -0.04 0.02 0.00 -0.01 -0.03 -0.01 0.01 24 6 0.01 0.04 -0.02 0.00 -0.06 -0.10 -0.01 -0.02 0.00 25 6 -0.00 0.00 0.01 0.00 0.02 0.08 0.00 0.00 0.00 26 1 -0.01 -0.02 -0.06 0.08 -0.14 -0.47 0.01 -0.00 -0.01 27 1 -0.01 0.07 0.07 -0.11 0.18 0.71 -0.02 -0.02 0.03 28 1 0.01 0.00 0.12 -0.05 0.12 0.31 -0.01 0.01 -0.05 29 1 0.02 -0.03 -0.09 0.02 -0.04 -0.18 -0.01 0.01 0.03 30 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 31 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 35 1 -0.00 0.04 -0.12 -0.00 -0.03 -0.02 0.03 -0.03 -0.01 36 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 37 1 0.14 0.12 -0.00 0.11 0.04 0.02 -0.08 0.00 -0.03 55 56 57 A A A Frequencies -- 1008.8659 1010.5556 1013.0665 Red. masses -- 1.5008 2.3990 1.4983 Frc consts -- 0.9000 1.4435 0.9060 IR Inten -- 86.2709 70.0018 18.8625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 2 8 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 3 6 0.07 0.01 0.01 0.19 0.02 0.02 -0.10 -0.01 -0.01 4 6 -0.00 -0.01 0.01 -0.01 -0.03 0.07 -0.01 0.03 0.05 5 6 -0.03 0.05 -0.03 -0.07 0.12 -0.13 0.05 -0.09 -0.06 6 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 7 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 8 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.00 9 6 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.06 0.05 -0.01 0.04 -0.01 0.01 -0.03 -0.00 11 6 0.02 0.04 -0.06 -0.01 -0.03 0.02 0.01 0.01 -0.01 12 6 -0.03 -0.00 -0.01 0.04 0.00 0.00 -0.04 -0.00 -0.00 13 6 -0.01 -0.05 0.08 -0.00 0.02 -0.02 0.00 -0.00 0.00 14 6 0.02 0.08 -0.06 -0.01 -0.05 0.01 0.01 0.02 0.02 15 1 -0.01 -0.32 0.46 -0.00 0.10 -0.18 0.01 0.02 0.03 16 1 0.03 0.34 -0.42 -0.02 -0.11 0.14 -0.00 0.00 -0.00 17 7 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.02 -0.26 0.32 -0.01 0.13 -0.16 0.01 -0.06 0.08 21 1 -0.00 0.17 -0.35 -0.00 -0.07 0.18 0.00 0.02 -0.10 22 1 -0.00 0.01 0.00 -0.00 -0.04 0.01 0.03 -0.06 0.00 23 1 -0.00 -0.01 -0.00 0.01 0.03 -0.01 -0.03 -0.14 0.03 24 6 -0.02 -0.05 0.02 -0.07 -0.13 0.10 0.03 0.08 0.02 25 6 -0.00 0.01 -0.01 -0.01 0.03 -0.06 0.01 -0.03 -0.02 26 1 0.00 0.03 0.04 -0.01 0.13 0.22 -0.01 0.02 0.14 27 1 -0.01 -0.08 -0.06 -0.00 -0.28 -0.34 0.06 0.01 -0.21 28 1 -0.03 0.07 0.04 -0.13 0.30 0.46 0.00 0.06 0.54 29 1 0.01 -0.02 -0.03 0.06 -0.14 -0.30 0.02 -0.06 -0.30 30 1 -0.01 -0.02 0.01 -0.02 -0.07 0.01 0.01 0.04 -0.01 31 1 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 33 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 35 1 -0.02 0.01 0.02 -0.06 0.04 -0.02 -0.03 -0.03 0.02 36 8 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 37 1 -0.05 -0.03 -0.00 0.09 0.02 0.02 0.64 0.13 0.17 58 59 60 A A A Frequencies -- 1032.1483 1037.2935 1039.3139 Red. masses -- 1.2176 2.3703 2.4406 Frc consts -- 0.7643 1.5026 1.5532 IR Inten -- 139.0487 73.6156 147.0769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 3 6 0.03 0.00 0.00 0.19 0.02 0.01 -0.03 -0.00 -0.00 4 6 -0.01 -0.05 -0.03 0.00 0.18 -0.06 -0.00 -0.02 0.01 5 6 -0.02 0.07 0.05 -0.05 -0.06 0.03 0.01 -0.00 0.00 6 6 0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.00 -0.00 7 6 0.01 -0.01 -0.00 0.03 -0.00 0.02 -0.00 0.01 -0.00 8 6 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 10 6 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 0.10 0.08 11 6 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.16 -0.12 12 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.10 -0.01 -0.02 13 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.03 0.17 0.13 14 6 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.10 -0.07 15 1 0.00 0.00 -0.00 0.03 -0.02 -0.01 0.29 -0.21 -0.15 16 1 0.00 -0.00 0.00 0.02 0.03 0.02 0.29 0.32 0.29 17 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.01 18 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 19 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 0.05 -0.03 -0.03 0.39 -0.35 -0.21 21 1 -0.00 -0.00 0.00 0.02 0.02 0.04 0.20 0.22 0.16 22 1 -0.03 -0.07 0.03 -0.05 -0.04 0.01 -0.03 0.03 -0.00 23 1 -0.00 -0.02 0.00 0.06 0.05 0.00 -0.02 -0.04 0.01 24 6 -0.01 -0.06 0.00 -0.05 0.05 -0.01 0.01 -0.00 0.00 25 6 -0.00 0.03 -0.00 0.04 -0.17 0.05 -0.00 0.01 -0.00 26 1 0.07 0.06 -0.05 -0.31 -0.42 0.10 0.04 0.04 -0.01 27 1 -0.01 -0.04 0.08 -0.34 0.16 -0.15 0.04 -0.02 0.01 28 1 0.10 -0.02 -0.45 -0.22 -0.22 -0.08 0.03 0.01 0.00 29 1 -0.01 0.01 0.22 -0.35 0.35 -0.09 0.03 -0.03 0.01 30 1 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 31 1 0.00 0.00 -0.00 -0.04 -0.04 0.01 0.00 0.00 -0.00 32 1 -0.00 -0.01 -0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 33 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 35 1 -0.05 0.01 -0.02 -0.04 0.01 -0.00 0.00 -0.03 0.01 36 8 -0.05 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 37 1 0.78 0.24 0.17 0.20 0.07 0.04 0.01 -0.01 0.01 61 62 63 A A A Frequencies -- 1111.7470 1117.2361 1118.6435 Red. masses -- 1.3875 1.5755 1.2451 Frc consts -- 1.0104 1.1587 0.9180 IR Inten -- 40.8807 115.8049 0.6385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.04 -0.12 2 8 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.06 3 6 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 4 6 0.06 0.05 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 5 6 -0.06 0.03 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 6 6 -0.01 -0.04 0.02 -0.05 -0.03 -0.02 -0.00 -0.00 -0.00 7 6 0.02 0.01 -0.03 -0.03 0.06 0.10 -0.00 0.00 0.00 8 6 -0.01 0.00 0.03 0.04 -0.01 -0.11 0.00 -0.00 -0.00 9 6 -0.01 0.01 -0.01 0.02 -0.06 0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 13 6 0.01 -0.00 -0.00 -0.06 0.01 0.00 -0.00 0.00 0.00 14 6 -0.01 -0.01 -0.00 0.05 0.03 0.01 0.00 0.00 0.00 15 1 -0.02 0.01 -0.01 0.17 -0.05 0.03 0.01 -0.00 0.00 16 1 0.04 0.01 0.01 -0.27 -0.08 -0.08 -0.01 -0.00 -0.00 17 7 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 18 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 19 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.01 0.00 0.19 -0.05 -0.03 0.01 -0.00 -0.00 21 1 0.01 0.02 -0.01 -0.14 -0.09 0.03 -0.01 -0.00 0.00 22 1 0.03 0.09 0.00 -0.09 -0.40 0.01 -0.00 -0.01 0.00 23 1 0.02 -0.10 -0.01 -0.08 0.16 0.10 -0.00 0.01 0.00 24 6 0.08 0.02 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 25 6 -0.09 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.49 -0.27 0.01 -0.05 -0.04 0.01 -0.01 -0.00 0.01 27 1 0.56 -0.17 0.15 0.19 -0.08 0.01 0.01 -0.00 0.01 28 1 -0.23 -0.09 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 -0.01 29 1 0.27 -0.03 0.05 0.11 -0.01 0.01 0.00 0.00 0.02 30 1 -0.07 -0.21 0.05 -0.02 -0.07 0.00 -0.03 0.07 0.27 31 1 0.10 0.08 0.01 0.05 0.06 -0.01 -0.24 -0.55 0.30 32 1 0.11 0.06 -0.03 0.03 -0.01 -0.01 0.21 0.64 0.01 33 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 35 1 -0.15 0.03 0.04 0.33 -0.17 -0.19 0.01 -0.01 -0.01 36 8 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 37 1 0.07 -0.07 0.05 -0.08 0.48 -0.24 -0.00 0.02 -0.01 64 65 66 A A A Frequencies -- 1126.1414 1138.4033 1150.8937 Red. masses -- 1.3652 1.3525 1.9630 Frc consts -- 1.0201 1.0327 1.5319 IR Inten -- 128.4444 11.3347 98.2938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.11 -0.07 0.03 -0.01 0.00 -0.00 2 8 0.00 -0.00 0.00 -0.06 0.05 -0.02 0.01 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 -0.03 0.01 5 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.03 -0.00 6 6 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.12 0.04 0.04 7 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.05 -0.12 8 6 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.10 0.13 9 6 -0.03 0.04 0.04 -0.00 -0.00 -0.00 -0.08 0.02 -0.01 10 6 0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.06 -0.01 -0.01 11 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.06 0.02 0.02 12 6 -0.03 0.03 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.00 13 6 0.07 -0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.00 14 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.00 15 1 -0.26 0.05 0.04 0.01 -0.00 -0.00 0.19 -0.08 -0.06 16 1 0.40 0.12 0.13 -0.01 -0.00 -0.00 -0.01 -0.02 -0.03 17 7 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.02 18 8 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.01 19 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 -0.39 0.08 0.10 0.01 -0.00 -0.00 0.26 -0.05 -0.04 21 1 0.41 0.17 0.06 -0.01 -0.01 -0.00 -0.20 -0.08 -0.06 22 1 0.04 -0.25 0.02 -0.01 -0.02 0.01 -0.02 -0.11 0.17 23 1 0.08 -0.07 0.01 -0.00 -0.00 -0.00 -0.02 -0.29 -0.07 24 6 0.00 0.00 0.01 0.03 -0.01 0.01 0.01 0.00 -0.01 25 6 -0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.04 0.02 -0.01 26 1 -0.02 -0.01 0.00 -0.21 -0.13 0.01 -0.07 -0.00 -0.01 27 1 0.02 -0.01 -0.01 0.20 -0.08 0.05 -0.18 0.10 -0.01 28 1 -0.02 -0.01 0.01 -0.01 0.01 -0.00 -0.15 -0.11 0.07 29 1 0.01 -0.01 -0.01 0.09 -0.05 0.02 -0.07 -0.01 -0.01 30 1 -0.00 -0.01 0.00 0.21 0.68 -0.17 -0.01 -0.05 0.01 31 1 0.00 0.00 -0.00 -0.31 -0.23 -0.05 0.02 0.01 0.00 32 1 0.01 0.00 -0.00 -0.33 -0.20 0.09 0.02 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 34 1 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.00 35 1 0.16 -0.09 -0.17 0.00 -0.01 -0.02 -0.04 -0.05 -0.24 36 8 0.00 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.04 0.02 37 1 -0.08 0.39 -0.20 -0.01 0.05 -0.03 -0.15 0.58 -0.31 67 68 69 A A A Frequencies -- 1195.6138 1201.1070 1206.4485 Red. masses -- 1.8159 2.5395 1.3082 Frc consts -- 1.5294 2.1585 1.1218 IR Inten -- 627.7650 8.7580 24.9345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 3 6 0.01 0.01 -0.00 0.02 0.03 -0.01 0.01 0.01 -0.00 4 6 0.01 -0.02 0.00 -0.06 -0.05 0.01 0.09 -0.01 0.01 5 6 -0.02 -0.01 0.00 0.02 -0.02 0.01 -0.10 -0.04 0.00 6 6 0.07 0.01 0.01 0.24 0.08 0.04 0.01 0.00 0.00 7 6 -0.04 -0.01 0.00 -0.12 0.01 0.00 -0.01 0.01 0.01 8 6 0.01 0.00 0.01 -0.03 -0.03 -0.08 -0.01 -0.01 -0.02 9 6 -0.06 0.02 0.00 0.14 -0.03 0.02 0.06 -0.01 -0.00 10 6 0.05 0.00 0.01 0.04 0.01 0.01 0.01 0.01 0.00 11 6 -0.02 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 12 6 -0.06 0.02 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.00 13 6 -0.07 -0.02 -0.02 -0.02 0.02 0.02 -0.00 0.01 0.01 14 6 0.09 -0.02 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 15 1 0.58 -0.23 -0.13 -0.24 0.11 0.08 -0.16 0.08 0.04 16 1 -0.37 -0.16 -0.16 -0.04 0.01 0.02 0.03 0.02 0.02 17 7 -0.08 0.09 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 8 0.07 -0.08 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 19 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.19 0.07 0.05 -0.15 0.01 0.01 -0.00 -0.01 -0.01 21 1 0.37 0.19 0.09 -0.07 -0.05 -0.03 -0.07 -0.04 -0.02 22 1 0.17 -0.01 -0.04 -0.26 -0.01 -0.01 -0.09 -0.02 0.01 23 1 -0.01 0.02 -0.01 -0.56 0.15 0.11 -0.07 0.01 0.03 24 6 0.01 0.00 -0.00 0.07 -0.03 0.01 -0.00 0.02 -0.01 25 6 -0.02 0.01 -0.01 -0.09 0.02 -0.02 0.00 0.02 -0.00 26 1 -0.03 0.01 -0.01 -0.35 -0.15 0.01 0.21 0.16 -0.02 27 1 -0.13 0.07 -0.03 -0.06 0.05 0.01 -0.34 0.17 -0.10 28 1 -0.14 -0.10 -0.01 -0.04 -0.06 0.03 -0.47 -0.30 0.01 29 1 0.07 -0.04 0.03 -0.32 0.05 -0.04 0.56 -0.20 0.13 30 1 0.00 0.00 -0.00 -0.02 -0.08 0.02 0.01 0.06 -0.02 31 1 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 32 1 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 33 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 35 1 -0.11 0.04 -0.02 0.21 -0.01 0.08 -0.10 -0.03 0.02 36 8 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 37 1 0.02 -0.11 0.06 0.04 -0.08 0.05 0.04 0.01 0.01 70 71 72 A A A Frequencies -- 1210.4846 1224.9762 1266.5329 Red. masses -- 1.8852 2.9573 2.2884 Frc consts -- 1.6275 2.6146 2.1628 IR Inten -- 483.5492 209.9928 13.2118 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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 3 6 0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.10 -0.03 4 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.06 -0.04 0.02 5 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.06 -0.07 0.02 6 6 0.06 0.00 0.00 0.06 0.01 0.00 -0.01 0.15 -0.09 7 6 -0.05 0.01 0.06 -0.06 0.02 0.07 -0.06 0.01 0.06 8 6 0.07 -0.03 -0.04 0.08 -0.03 -0.05 -0.09 0.01 0.02 9 6 -0.14 0.03 0.01 -0.15 0.02 0.01 0.09 0.08 0.05 10 6 -0.06 -0.04 -0.04 -0.02 0.01 0.01 -0.02 -0.03 -0.02 11 6 0.08 0.00 0.01 0.03 0.04 0.03 0.01 -0.03 -0.02 12 6 -0.01 0.02 0.02 -0.00 -0.02 -0.02 0.01 0.02 0.02 13 6 0.05 -0.02 -0.01 0.03 -0.02 -0.01 -0.05 0.00 -0.00 14 6 -0.04 0.01 0.00 -0.01 -0.03 -0.02 0.04 -0.03 -0.02 15 1 -0.17 0.06 0.04 0.34 -0.19 -0.11 -0.01 -0.01 -0.01 16 1 0.42 0.15 0.15 -0.01 -0.05 -0.04 -0.03 0.02 0.00 17 7 -0.07 0.06 0.04 0.16 -0.15 -0.10 0.01 -0.01 -0.01 18 8 0.05 -0.05 -0.04 -0.11 0.12 0.09 -0.00 0.01 0.00 19 8 0.01 0.00 0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 20 1 0.50 -0.17 -0.10 -0.26 0.16 0.11 -0.05 0.01 -0.02 21 1 -0.21 -0.12 -0.08 0.26 0.16 0.11 -0.22 -0.14 -0.09 22 1 0.42 -0.10 -0.14 0.50 -0.12 -0.17 0.44 -0.13 -0.13 23 1 -0.11 0.19 0.05 -0.13 0.20 0.07 0.70 -0.08 -0.16 24 6 0.01 0.00 0.00 0.02 0.00 0.00 0.06 -0.06 0.03 25 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.06 -0.06 0.01 26 1 -0.07 -0.02 -0.00 -0.05 -0.01 -0.00 0.07 0.01 -0.00 27 1 -0.07 0.04 -0.02 -0.11 0.06 -0.04 0.10 -0.09 -0.00 28 1 -0.05 -0.04 -0.01 -0.10 -0.07 -0.01 0.05 -0.01 -0.02 29 1 0.02 -0.02 0.01 0.08 -0.04 0.03 -0.13 0.04 -0.02 30 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.02 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.01 33 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 35 1 0.07 0.04 0.02 0.15 0.01 0.04 0.05 -0.04 0.02 36 8 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 37 1 0.04 -0.18 0.09 0.06 -0.17 0.10 -0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1277.9930 1300.4861 1329.5166 Red. masses -- 3.3150 1.2365 2.2482 Frc consts -- 3.1900 1.2321 2.3413 IR Inten -- 16.9668 297.4744 17.2022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 2 8 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 3 6 -0.01 0.15 -0.04 0.00 0.01 -0.00 0.01 -0.05 0.02 4 6 0.11 -0.05 0.02 -0.00 0.01 -0.00 0.01 0.01 -0.00 5 6 -0.10 -0.10 0.01 -0.02 0.00 -0.00 0.01 -0.00 -0.00 6 6 -0.10 0.22 -0.04 -0.00 -0.04 0.01 -0.02 0.05 0.00 7 6 0.09 -0.06 -0.04 0.01 -0.01 -0.03 0.08 -0.01 -0.01 8 6 0.11 -0.00 -0.00 -0.03 -0.02 0.01 0.01 -0.01 -0.04 9 6 -0.12 -0.08 -0.04 -0.01 0.04 0.07 0.01 0.14 0.11 10 6 0.01 0.02 0.02 -0.03 -0.02 -0.03 -0.08 -0.05 -0.04 11 6 -0.00 0.03 0.02 0.04 -0.01 -0.01 0.12 -0.05 -0.03 12 6 -0.00 -0.02 -0.02 -0.00 0.03 0.02 -0.01 0.06 0.05 13 6 0.05 -0.01 -0.00 -0.03 -0.02 -0.01 -0.11 -0.04 -0.04 14 6 -0.05 0.03 0.02 0.03 -0.02 -0.02 0.10 -0.05 -0.03 15 1 0.05 -0.01 -0.00 0.07 -0.05 -0.02 0.07 -0.04 -0.01 16 1 0.03 -0.02 -0.01 0.05 0.01 0.02 0.23 0.12 0.11 17 7 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 18 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.11 -0.03 0.01 -0.05 0.02 0.02 -0.30 0.13 0.06 21 1 0.24 0.14 0.11 -0.01 -0.02 -0.00 -0.09 -0.05 -0.05 22 1 -0.48 0.23 0.16 -0.21 0.31 0.02 -0.26 -0.09 0.06 23 1 -0.40 0.19 0.06 0.11 -0.05 -0.06 -0.47 0.14 0.13 24 6 0.08 -0.08 0.03 0.00 0.01 -0.00 -0.04 0.01 -0.01 25 6 -0.07 -0.11 0.02 0.01 0.01 -0.00 -0.01 -0.02 0.00 26 1 0.19 0.06 0.00 -0.09 -0.06 0.00 0.24 0.16 -0.02 27 1 0.14 -0.11 0.07 -0.12 0.06 -0.03 0.25 -0.10 0.08 28 1 0.12 0.06 0.05 0.05 0.06 0.02 -0.19 -0.14 0.02 29 1 -0.10 0.04 -0.02 0.19 -0.07 0.03 -0.16 0.08 -0.04 30 1 -0.03 -0.10 0.03 -0.00 0.01 -0.00 0.01 0.00 -0.00 31 1 0.03 0.02 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.00 32 1 0.03 0.02 -0.01 0.01 -0.00 -0.00 -0.02 -0.01 0.01 33 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 34 1 -0.00 0.01 -0.00 0.01 0.02 -0.00 -0.01 -0.00 -0.00 35 1 0.19 0.13 0.02 0.80 0.20 0.22 -0.29 -0.05 -0.07 36 8 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.01 -0.00 0.00 37 1 0.00 0.00 -0.00 0.06 0.02 0.01 -0.01 -0.01 0.00 76 77 78 A A A Frequencies -- 1343.5594 1348.9081 1409.2785 Red. masses -- 1.3943 1.5671 1.9108 Frc consts -- 1.4829 1.6800 2.2360 IR Inten -- 18.7668 7.9948 120.5783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.03 0.12 -0.04 -0.00 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 5 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 -0.06 0.02 0.00 -0.00 0.00 0.03 0.02 -0.02 7 6 0.04 0.01 0.00 -0.01 0.00 -0.00 -0.13 0.03 0.01 8 6 0.00 0.01 -0.01 0.01 0.01 0.00 0.13 -0.00 0.01 9 6 0.01 0.04 0.02 0.00 -0.00 -0.00 -0.02 -0.07 -0.04 10 6 -0.01 -0.01 -0.00 -0.06 -0.04 -0.03 -0.09 0.02 0.00 11 6 0.03 -0.01 -0.01 -0.00 -0.01 -0.01 0.09 0.01 0.02 12 6 -0.00 0.00 0.00 -0.01 0.14 0.11 0.00 -0.06 -0.04 13 6 -0.03 -0.01 -0.01 0.00 -0.02 -0.01 -0.09 -0.00 -0.01 14 6 0.02 -0.01 -0.00 0.07 -0.04 -0.03 0.07 0.03 0.03 15 1 0.03 -0.01 -0.00 -0.46 0.18 0.11 -0.13 0.12 0.09 16 1 0.09 0.05 0.05 -0.36 -0.18 -0.17 0.25 0.16 0.15 17 7 0.00 -0.00 0.00 0.01 -0.04 -0.03 0.00 0.01 0.01 18 8 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 19 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.12 0.05 0.02 0.37 -0.18 -0.10 -0.18 0.14 0.09 21 1 -0.07 -0.03 -0.03 0.47 0.23 0.16 0.18 0.15 0.13 22 1 -0.05 -0.12 0.03 -0.04 -0.02 0.02 -0.41 0.09 0.17 23 1 -0.14 0.02 0.05 0.00 -0.02 -0.00 0.49 -0.19 -0.14 24 6 0.06 -0.03 0.02 0.01 -0.00 0.00 -0.02 -0.01 0.00 25 6 0.03 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 26 1 -0.37 -0.27 0.03 -0.04 -0.03 0.00 -0.06 -0.05 0.01 27 1 -0.39 0.16 -0.10 -0.04 0.02 -0.01 0.03 -0.03 0.00 28 1 0.42 0.30 -0.03 0.03 0.02 -0.00 -0.07 -0.07 -0.01 29 1 0.26 -0.13 0.07 0.02 -0.01 0.01 0.02 -0.03 0.01 30 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 31 1 0.04 0.02 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 32 1 0.04 0.01 -0.01 0.00 0.00 -0.00 0.01 0.02 0.00 33 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.30 -0.11 -0.15 -0.08 -0.04 -0.03 -0.07 -0.15 -0.23 36 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 37 1 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.01 -0.16 0.08 79 80 81 A A A Frequencies -- 1417.5949 1430.3441 1438.0884 Red. masses -- 2.4414 1.1434 1.6413 Frc consts -- 2.8907 1.3783 1.9999 IR Inten -- 8.4564 16.6492 57.1751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.00 -0.04 -0.08 0.02 -0.00 0.00 -0.00 2 8 0.00 -0.03 0.01 -0.02 -0.03 0.01 0.00 -0.00 0.00 3 6 -0.00 0.11 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.00 4 6 -0.14 -0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.01 0.00 5 6 0.11 -0.04 0.02 -0.02 0.01 -0.00 0.01 0.00 -0.00 6 6 0.00 0.13 -0.03 -0.00 -0.01 0.00 -0.01 0.01 0.00 7 6 0.01 -0.03 0.01 0.00 0.00 -0.00 0.05 -0.02 -0.00 8 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.08 0.02 0.01 9 6 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.02 -0.08 -0.08 10 6 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.02 0.01 11 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.08 0.01 0.02 12 6 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.06 -0.05 13 6 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.07 0.02 0.01 14 6 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.08 0.01 0.02 15 1 0.05 -0.04 -0.03 -0.00 0.00 0.00 -0.24 0.16 0.10 16 1 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.08 0.10 0.08 17 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.02 18 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 19 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.03 -0.02 -0.00 0.00 0.00 -0.17 0.13 0.08 21 1 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.21 0.18 0.13 22 1 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.47 0.06 -0.17 23 1 -0.06 0.06 0.01 -0.01 -0.00 0.00 -0.20 0.11 0.05 24 6 -0.16 -0.05 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 25 6 0.17 0.01 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.00 26 1 -0.28 -0.31 0.06 0.01 0.02 -0.00 -0.02 -0.02 0.00 27 1 0.28 -0.25 0.11 -0.04 0.02 -0.01 -0.01 -0.00 0.00 28 1 -0.24 -0.30 0.06 0.00 0.03 -0.01 -0.00 -0.00 0.01 29 1 0.43 -0.27 0.13 -0.12 0.06 -0.03 0.01 -0.01 0.00 30 1 -0.01 0.13 -0.04 0.04 0.50 -0.13 -0.00 -0.01 0.00 31 1 0.14 0.08 0.00 0.34 0.40 -0.26 -0.00 -0.01 0.01 32 1 0.14 0.08 -0.02 0.30 0.50 0.08 0.00 -0.01 -0.00 33 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 35 1 0.00 0.05 0.06 0.00 0.01 0.02 -0.01 0.22 0.46 36 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 37 1 0.01 0.03 -0.01 0.00 0.01 -0.00 -0.03 0.30 -0.15 82 83 84 A A A Frequencies -- 1472.4979 1484.2908 1490.1535 Red. masses -- 1.0509 1.3458 1.0842 Frc consts -- 1.3425 1.7469 1.4185 IR Inten -- 13.7766 147.4366 10.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.06 0.02 -0.00 0.00 -0.06 0.02 -0.01 2 8 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 3 6 -0.00 -0.00 -0.00 -0.04 0.00 -0.01 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.03 -0.03 0.01 0.01 -0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.01 -0.00 6 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.00 -0.01 0.00 7 6 -0.00 0.00 0.00 -0.05 0.02 0.02 -0.02 0.01 0.01 8 6 0.00 -0.00 -0.00 0.08 -0.05 -0.04 0.03 -0.02 -0.02 9 6 -0.00 0.00 0.00 -0.01 0.03 0.02 -0.00 0.01 0.01 10 6 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.01 0.01 13 6 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 14 6 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 -0.00 -0.00 0.11 -0.05 -0.03 0.04 -0.02 -0.01 16 1 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.01 -0.00 -0.00 17 7 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 -0.00 -0.00 0.04 -0.03 -0.02 0.01 -0.01 -0.01 21 1 -0.00 -0.00 -0.00 -0.05 -0.05 -0.03 -0.01 -0.01 -0.01 22 1 -0.00 0.00 -0.00 -0.17 0.24 -0.01 -0.06 0.08 -0.00 23 1 0.00 0.00 -0.00 0.16 -0.02 -0.03 0.06 -0.01 -0.01 24 6 0.00 -0.00 0.00 0.03 -0.03 0.01 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.03 0.03 -0.01 -0.02 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 -0.15 -0.09 0.01 0.02 0.02 -0.00 27 1 -0.00 0.00 -0.00 -0.13 0.03 -0.03 -0.01 0.01 -0.01 28 1 -0.00 -0.00 0.00 -0.14 -0.08 -0.00 0.01 0.01 -0.00 29 1 0.00 -0.01 -0.02 -0.18 0.05 -0.03 -0.05 0.02 -0.01 30 1 -0.08 0.20 0.69 -0.00 -0.14 0.04 0.01 0.32 -0.10 31 1 0.47 0.11 0.12 -0.14 0.06 -0.17 0.33 -0.22 0.48 32 1 -0.47 -0.08 0.05 -0.17 0.13 0.07 0.43 -0.41 -0.21 33 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 0.00 -0.34 0.16 0.56 -0.12 0.05 0.19 36 8 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.00 37 1 -0.00 0.00 -0.00 -0.04 0.34 -0.17 -0.02 0.12 -0.06 85 86 87 A A A Frequencies -- 1511.0351 1514.5898 1581.5405 Red. masses -- 2.0911 1.7896 5.6801 Frc consts -- 2.8131 2.4187 8.3707 IR Inten -- 18.9872 64.6823 25.9178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 2 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.04 0.01 3 6 -0.00 -0.00 0.00 0.09 0.04 -0.00 -0.03 0.36 -0.11 4 6 0.00 -0.00 0.00 -0.10 0.06 -0.03 0.09 -0.20 0.07 5 6 0.00 0.00 -0.00 -0.04 -0.07 0.01 0.12 0.20 -0.04 6 6 -0.00 0.00 0.00 0.10 -0.02 0.02 0.02 -0.25 0.07 7 6 0.01 -0.00 -0.00 -0.05 0.02 0.01 -0.00 0.02 -0.01 8 6 -0.04 0.01 0.00 0.03 -0.02 -0.02 -0.01 -0.00 0.00 9 6 0.11 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.02 10 6 -0.03 -0.06 -0.05 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 11 6 -0.13 0.08 0.05 -0.01 -0.00 -0.00 -0.01 0.02 0.01 12 6 0.11 0.00 0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 13 6 -0.13 -0.08 -0.08 -0.01 -0.01 -0.01 0.01 0.02 0.01 14 6 -0.04 0.07 0.05 -0.01 0.00 0.00 0.01 -0.01 -0.01 15 1 0.42 -0.11 -0.06 0.04 -0.01 -0.01 -0.04 0.00 0.00 16 1 0.47 0.18 0.18 0.03 0.00 0.01 -0.03 0.00 0.00 17 7 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 20 1 0.44 -0.16 -0.08 0.02 -0.02 -0.01 0.03 -0.00 0.00 21 1 0.40 0.15 0.11 -0.01 -0.01 -0.01 0.03 0.01 0.00 22 1 0.03 -0.04 -0.01 -0.06 0.10 -0.01 -0.02 -0.01 0.00 23 1 -0.06 0.00 0.01 0.05 -0.03 -0.01 -0.01 -0.04 0.01 24 6 0.00 -0.00 0.00 -0.04 0.07 -0.03 -0.10 0.16 -0.06 25 6 0.00 0.00 -0.00 -0.09 -0.10 0.02 -0.07 -0.22 0.06 26 1 -0.01 -0.00 0.00 0.33 0.18 -0.01 0.29 0.01 0.03 27 1 -0.01 0.00 -0.00 0.26 -0.05 0.05 0.27 0.01 0.03 28 1 -0.01 -0.01 0.00 0.44 0.26 -0.02 -0.48 -0.20 -0.01 29 1 -0.00 0.00 -0.00 0.42 -0.15 0.09 -0.32 -0.05 -0.02 30 1 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.02 -0.05 0.01 31 1 -0.00 0.00 -0.00 -0.04 0.07 -0.11 0.02 0.03 -0.01 32 1 -0.00 0.00 0.00 -0.06 0.11 0.04 0.02 0.03 -0.00 33 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 35 1 0.02 -0.02 -0.03 -0.23 0.05 0.28 0.10 -0.01 -0.08 36 8 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 37 1 0.00 -0.02 0.01 -0.04 0.18 -0.10 0.03 -0.06 0.04 88 89 90 A A A Frequencies -- 1585.3468 1585.7109 1600.0296 Red. masses -- 6.0292 4.4199 4.6771 Frc consts -- 8.9281 6.5480 7.0548 IR Inten -- 14.3319 492.2587 28.2639 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 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 3 6 -0.00 0.03 -0.01 -0.01 0.00 -0.00 0.12 -0.00 0.02 4 6 0.01 -0.02 0.01 0.01 -0.00 0.00 -0.26 0.04 -0.04 5 6 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.26 0.09 0.00 6 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.19 0.02 -0.03 7 6 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.01 0.00 8 6 -0.03 0.03 0.03 0.01 0.01 0.02 0.00 -0.00 0.00 9 6 0.03 -0.22 -0.18 -0.21 -0.03 -0.04 -0.01 -0.00 0.00 10 6 0.04 0.15 0.11 0.26 0.08 0.08 0.01 0.00 0.00 11 6 0.15 -0.19 -0.13 -0.19 0.01 -0.01 -0.01 0.00 0.00 12 6 -0.04 0.31 0.23 0.06 0.02 0.02 0.00 -0.00 -0.00 13 6 -0.05 -0.17 -0.14 -0.22 -0.04 -0.05 -0.01 -0.00 -0.00 14 6 -0.13 0.15 0.11 0.28 -0.04 -0.01 0.01 -0.00 -0.00 15 1 0.38 -0.06 -0.02 -0.40 0.25 0.16 -0.02 0.01 0.01 16 1 0.28 -0.03 -0.01 0.20 0.16 0.14 0.00 0.01 0.00 17 7 -0.00 -0.04 -0.03 0.05 -0.02 -0.01 0.00 -0.00 -0.00 18 8 0.01 0.01 0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.36 0.02 -0.03 0.14 -0.14 -0.09 0.00 -0.00 -0.00 21 1 -0.32 -0.03 -0.01 -0.42 -0.26 -0.20 -0.02 -0.01 -0.01 22 1 0.20 -0.04 -0.03 0.06 0.05 -0.00 -0.01 -0.00 0.00 23 1 0.02 0.01 -0.01 -0.01 0.02 -0.02 0.05 0.03 -0.01 24 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.27 -0.06 0.05 25 6 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.22 -0.06 -0.01 26 1 0.02 -0.00 0.00 -0.01 -0.01 0.00 0.17 0.21 -0.04 27 1 0.02 0.00 0.00 0.02 -0.01 0.01 -0.31 0.20 -0.10 28 1 -0.07 -0.03 0.00 0.00 0.01 0.00 -0.39 -0.38 0.06 29 1 -0.03 -0.00 -0.00 -0.02 0.01 -0.01 0.28 -0.20 0.09 30 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.04 -0.04 32 1 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.06 0.02 33 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 35 1 0.14 -0.01 -0.08 0.07 0.13 -0.02 0.05 0.00 -0.03 36 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 0.01 -0.05 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 91 92 93 A A A Frequencies -- 2489.4017 3037.8422 3058.6181 Red. masses -- 1.0659 1.0277 1.0843 Frc consts -- 3.8919 5.5881 5.9767 IR Inten -- 5.1179 54.9317 8.5147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.04 -0.01 0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.08 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.31 0.18 0.92 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.13 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.04 0.06 -0.02 29 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 30 1 -0.00 0.00 0.00 -0.47 0.05 -0.07 0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.24 -0.42 -0.39 -0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.12 -0.14 0.59 -0.00 0.00 -0.00 33 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 36 8 0.02 -0.02 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 -0.31 0.37 0.88 -0.00 0.00 -0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3059.3493 3101.2833 3112.6993 Red. masses -- 1.0934 1.0864 1.1077 Frc consts -- 6.0296 6.1562 6.3235 IR Inten -- 35.7134 10.5388 37.4535 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 -0.03 -0.09 2 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.05 -0.07 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 8 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 22 1 -0.03 -0.02 -0.07 0.04 0.03 0.13 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.02 0.28 0.17 0.93 -0.00 -0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.55 0.78 -0.27 0.00 -0.01 0.00 0.00 -0.00 0.00 29 1 -0.03 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 30 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.28 0.48 0.43 32 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.15 -0.17 0.67 33 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3132.3453 3134.1861 3140.7952 Red. masses -- 1.1072 1.0895 1.0913 Frc consts -- 6.4008 6.3058 6.3428 IR Inten -- 18.8392 5.5833 4.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.02 -0.00 0.00 -0.00 0.02 -0.01 0.00 2 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.03 -0.06 0.01 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 -0.06 -0.05 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 0.41 0.66 0.53 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 0.18 -0.23 -0.17 0.00 -0.00 -0.00 17 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 23 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.01 26 1 0.02 -0.02 0.01 -0.00 0.00 -0.00 0.29 -0.41 0.15 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.08 -0.02 28 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.03 0.04 -0.02 29 1 0.12 0.24 -0.05 -0.00 -0.00 0.00 0.34 0.71 -0.16 30 1 0.83 -0.08 0.12 0.00 -0.00 0.00 -0.20 0.02 -0.03 31 1 0.11 -0.21 -0.20 0.00 -0.00 -0.00 -0.04 0.06 0.06 32 1 0.05 -0.07 0.31 0.00 -0.00 0.00 -0.02 0.02 -0.09 33 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 3141.5157 3148.3643 3152.3837 Red. masses -- 1.0901 1.0905 1.0928 Frc consts -- 6.3386 6.3686 6.3985 IR Inten -- 9.9282 3.0857 2.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.02 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.04 -0.06 -0.05 -0.00 -0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.06 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 15 1 -0.00 -0.00 -0.00 -0.03 -0.05 -0.04 0.15 0.23 0.19 16 1 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.50 0.64 0.46 17 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.42 0.69 0.55 0.02 0.04 0.03 21 1 0.00 -0.00 -0.00 0.10 -0.13 -0.08 -0.01 0.01 0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.04 -0.06 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.46 0.65 -0.25 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 -0.05 -0.10 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 0.22 0.45 -0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.10 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 1 -0.02 0.03 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.01 0.01 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 36 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3175.6083 3180.5067 3704.5556 Red. masses -- 1.0926 1.0930 1.0672 Frc consts -- 6.4916 6.5144 8.6292 IR Inten -- 3.5078 24.7928 19.3843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 0.05 -0.06 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.08 0.13 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.52 0.71 0.43 -0.01 0.01 0.01 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.01 0.01 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.04 -0.08 0.02 0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.08 0.10 -0.04 0.00 -0.00 0.00 27 1 -0.01 -0.01 0.00 0.42 0.87 -0.21 -0.00 -0.00 -0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.05 34 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.33 0.43 0.84 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 290.10285 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2051.049098 18939.987512 20355.507487 X 0.999984 0.005442 -0.001202 Y -0.005433 0.999955 0.007746 Z 0.001244 -0.007739 0.999969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04223 0.00457 0.00426 Rotational constants (GHZ): 0.87991 0.09529 0.08866 2 imaginary frequencies ignored. Zero-point vibrational energy 711519.9 (Joules/Mol) 170.05733 (Kcal/Mol) Warning -- explicit consideration of 32 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.67 61.36 90.71 115.69 160.84 (Kelvin) 162.31 171.44 192.98 212.16 222.30 258.24 303.96 319.42 338.78 345.90 388.63 407.32 439.93 458.69 487.48 500.76 577.30 616.12 619.88 633.65 648.71 723.35 756.89 782.61 807.55 857.63 877.59 907.53 923.56 926.74 975.10 1039.01 1062.00 1094.71 1145.55 1172.67 1198.76 1216.88 1222.24 1235.91 1244.45 1269.53 1319.27 1342.71 1425.53 1435.86 1448.51 1451.53 1453.96 1457.58 1485.03 1492.43 1495.34 1599.56 1607.45 1609.48 1620.27 1637.91 1655.88 1720.22 1728.13 1735.81 1741.62 1762.47 1822.26 1838.75 1871.11 1912.88 1933.08 1940.78 2027.64 2039.60 2057.95 2069.09 2118.60 2135.56 2144.00 2174.04 2179.16 2275.48 2280.96 2281.48 2302.09 3581.69 4370.78 4400.67 4401.72 4462.05 4478.48 4506.75 4509.39 4518.90 4519.94 4529.79 4535.58 4568.99 4576.04 5330.03 Zero-point correction= 0.271004 (Hartree/Particle) Thermal correction to Energy= 0.290977 Thermal correction to Enthalpy= 0.291921 Thermal correction to Gibbs Free Energy= 0.222723 Sum of electronic and zero-point Energies= -1012.001352 Sum of electronic and thermal Energies= -1011.981379 Sum of electronic and thermal Enthalpies= -1011.980435 Sum of electronic and thermal Free Energies= -1012.049633 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 182.591 77.380 145.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 35.024 Vibrational 180.813 71.418 67.724 Vibration 1 0.594 1.981 5.325 Vibration 2 0.595 1.980 5.132 Vibration 3 0.597 1.972 4.360 Vibration 4 0.600 1.962 3.881 Vibration 5 0.607 1.940 3.238 Vibration 6 0.607 1.939 3.220 Vibration 7 0.609 1.933 3.114 Vibration 8 0.613 1.919 2.886 Vibration 9 0.617 1.905 2.705 Vibration 10 0.620 1.898 2.616 Vibration 11 0.629 1.867 2.334 Vibration 12 0.643 1.824 2.033 Vibration 13 0.648 1.808 1.943 Vibration 14 0.655 1.787 1.837 Vibration 15 0.657 1.779 1.800 Vibration 16 0.674 1.728 1.595 Vibration 17 0.682 1.705 1.515 Vibration 18 0.696 1.663 1.385 Vibration 19 0.705 1.638 1.316 Vibration 20 0.719 1.598 1.218 Vibration 21 0.726 1.579 1.175 Vibration 22 0.767 1.467 0.958 Vibration 23 0.790 1.409 0.864 Vibration 24 0.792 1.403 0.856 Vibration 25 0.800 1.382 0.825 Vibration 26 0.810 1.359 0.793 Vibration 27 0.858 1.244 0.651 Vibration 28 0.881 1.192 0.596 Vibration 29 0.899 1.153 0.557 Vibration 30 0.917 1.115 0.521 Vibration 31 0.954 1.040 0.456 Vibration 32 0.969 1.011 0.433 Q Log10(Q) Ln(Q) Total Bot 0.358723-102 -102.445241 -235.888886 Total V=0 0.161306D+23 22.207651 51.135006 Vib (Bot) 0.183490-117 -117.736388 -271.098051 Vib (Bot) 1 0.534791D+01 0.728184 1.676706 Vib (Bot) 2 0.485075D+01 0.685809 1.579133 Vib (Bot) 3 0.327435D+01 0.515126 1.186121 Vib (Bot) 4 0.256096D+01 0.408402 0.940381 Vib (Bot) 5 0.183137D+01 0.262776 0.605064 Vib (Bot) 6 0.181441D+01 0.258736 0.595762 Vib (Bot) 7 0.171534D+01 0.234351 0.539613 Vib (Bot) 8 0.151830D+01 0.181358 0.417593 Vib (Bot) 9 0.137608D+01 0.138644 0.319240 Vib (Bot) 10 0.131065D+01 0.117487 0.270524 Vib (Bot) 11 0.111922D+01 0.048917 0.112635 Vib (Bot) 12 0.939673D+00 -0.027023 -0.062223 Vib (Bot) 13 0.890236D+00 -0.050495 -0.116268 Vib (Bot) 14 0.834459D+00 -0.078595 -0.180972 Vib (Bot) 15 0.815450D+00 -0.088603 -0.204015 Vib (Bot) 16 0.715438D+00 -0.145428 -0.334860 Vib (Bot) 17 0.678011D+00 -0.168763 -0.388591 Vib (Bot) 18 0.619930D+00 -0.207658 -0.478149 Vib (Bot) 19 0.590061D+00 -0.229103 -0.527530 Vib (Bot) 20 0.548456D+00 -0.260858 -0.600648 Vib (Bot) 21 0.530776D+00 -0.275089 -0.633416 Vib (Bot) 22 0.443808D+00 -0.352805 -0.812363 Vib (Bot) 23 0.407449D+00 -0.389926 -0.897839 Vib (Bot) 24 0.404151D+00 -0.393456 -0.905966 Vib (Bot) 25 0.392392D+00 -0.406280 -0.935494 Vib (Bot) 26 0.380069D+00 -0.420137 -0.967402 Vib (Bot) 27 0.326104D+00 -0.486644 -1.120538 Vib (Bot) 28 0.305120D+00 -0.515529 -1.187050 Vib (Bot) 29 0.290186D+00 -0.537324 -1.237234 Vib (Bot) 30 0.276564D+00 -0.558205 -1.285315 Vib (Bot) 31 0.251512D+00 -0.599441 -1.380263 Vib (Bot) 32 0.242295D+00 -0.615656 -1.417599 Vib (V=0) 0.825096D+07 6.916504 15.925840 Vib (V=0) 1 0.587123D+01 0.768729 1.770065 Vib (V=0) 2 0.537645D+01 0.730496 1.682028 Vib (V=0) 3 0.381231D+01 0.581188 1.338235 Vib (V=0) 4 0.310931D+01 0.492664 1.134401 Vib (V=0) 5 0.239840D+01 0.379921 0.874801 Vib (V=0) 6 0.238204D+01 0.376950 0.867959 Vib (V=0) 7 0.228673D+01 0.359215 0.827123 Vib (V=0) 8 0.209851D+01 0.321912 0.741229 Vib (V=0) 9 0.196410D+01 0.293164 0.675036 Vib (V=0) 10 0.190279D+01 0.279390 0.643319 Vib (V=0) 11 0.172583D+01 0.236998 0.545709 Vib (V=0) 12 0.156442D+01 0.194353 0.447514 Vib (V=0) 13 0.152104D+01 0.182140 0.419394 Vib (V=0) 14 0.147279D+01 0.168141 0.387159 Vib (V=0) 15 0.145653D+01 0.163321 0.376060 Vib (V=0) 16 0.137284D+01 0.137620 0.316882 Vib (V=0) 17 0.134244D+01 0.127894 0.294486 Vib (V=0) 18 0.129644D+01 0.112752 0.259620 Vib (V=0) 19 0.127342D+01 0.104970 0.241703 Vib (V=0) 20 0.124216D+01 0.094178 0.216853 Vib (V=0) 21 0.122919D+01 0.089620 0.206358 Vib (V=0) 22 0.116855D+01 0.067649 0.155768 Vib (V=0) 23 0.114499D+01 0.058803 0.135398 Vib (V=0) 24 0.114291D+01 0.058014 0.133581 Vib (V=0) 25 0.113559D+01 0.055221 0.127150 Vib (V=0) 26 0.112805D+01 0.052330 0.120495 Vib (V=0) 27 0.109695D+01 0.040185 0.092530 Vib (V=0) 28 0.108575D+01 0.035728 0.082267 Vib (V=0) 29 0.107811D+01 0.032662 0.075207 Vib (V=0) 30 0.107139D+01 0.029948 0.068958 Vib (V=0) 31 0.105969D+01 0.025181 0.057981 Vib (V=0) 32 0.105561D+01 0.023505 0.054123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194215D+09 8.288282 19.084474 Rotational 0.100662D+08 7.002864 16.124691 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017520281 0.000006507 0.028119114 2 8 0.032544996 0.000002205 0.012531134 3 6 -0.027586251 -0.000131622 -0.040174170 4 6 -0.001596192 -0.000283929 -0.003501772 5 6 -0.001564869 0.002304145 0.004218480 6 6 0.001880217 0.001249778 0.008118336 7 6 0.011235273 0.011935880 -0.016757876 8 6 -0.021683980 -0.014467602 0.025278586 9 6 0.004811246 -0.000859486 -0.000087097 10 6 0.006571117 0.004404775 0.001153307 11 6 -0.002974724 -0.009254043 0.006864864 12 6 0.021078735 -0.004349657 0.013430310 13 6 0.004235968 0.008887246 -0.005421766 14 6 0.004779433 -0.000994114 0.004225976 15 1 0.002752295 -0.001771982 0.003020819 16 1 -0.002182330 -0.003171302 0.001353472 17 7 0.034394992 -0.029682468 0.041069116 18 8 -0.044511546 -0.046369849 0.017506178 19 8 -0.037362543 0.079259219 -0.083806765 20 1 0.000132764 0.003713657 -0.002769516 21 1 0.003140409 -0.000054380 0.000222279 22 1 0.002772833 -0.002347474 -0.003809063 23 1 -0.004705470 0.001995284 0.013373797 24 6 0.001065680 -0.000878346 -0.008411870 25 6 -0.010121162 0.000096292 -0.001489777 26 1 0.001815237 0.000088145 -0.001981882 27 1 -0.001252708 -0.000357194 -0.000417276 28 1 -0.007983579 -0.000699445 0.002427898 29 1 0.001528385 0.000057262 0.004546011 30 1 -0.000728505 0.000000270 0.010339180 31 1 -0.000377575 0.000787206 -0.000392531 32 1 -0.000373890 -0.000803698 -0.000393462 33 8 0.003135091 -0.005164633 -0.019417273 34 1 0.002140118 0.006334688 -0.002481490 35 1 0.020241611 -0.002734357 -0.024079081 36 8 -0.033694907 -0.069058159 0.023487167 37 1 0.020923549 0.072311180 -0.005893354 ------------------------------------------------------------------- Cartesian Forces: Max 0.083806765 RMS 0.020114052 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 O 1 -0.037672( 1) 3 C 2 -0.067178( 2) 1 -0.022820( 37) 4 C 3 -0.008621( 3) 2 0.031561( 38) 1 0.000673( 72) 0 5 C 4 -0.014738( 4) 3 -0.039711( 39) 2 0.001099( 73) 0 6 C 5 -0.013444( 5) 4 -0.035080( 40) 3 0.000652( 74) 0 7 C 6 -0.010596( 6) 5 0.029945( 41) 4 -0.000681( 75) 0 8 C 7 -0.031685( 7) 6 0.017154( 42) 5 -0.000983( 76) 0 9 C 8 -0.006051( 8) 7 -0.002137( 43) 6 -0.032288( 77) 0 10 C 9 -0.013906( 9) 8 -0.001323( 44) 7 -0.007061( 78) 0 11 C 10 -0.029642( 10) 9 -0.070796( 45) 8 0.002935( 79) 0 12 C 11 -0.008912( 11) 10 -0.068108( 46) 9 -0.000224( 80) 0 13 C 12 0.005746( 12) 11 0.010024( 47) 10 -0.000942( 81) 0 14 C 9 0.001578( 13) 10 -0.032030( 48) 11 -0.001814( 82) 0 15 H 14 -0.003982( 14) 9 0.004096( 49) 10 0.000239( 83) 0 16 H 13 -0.004042( 15) 14 0.001115( 50) 9 -0.000268( 84) 0 17 N 12 -0.053549( 16) 11 0.001466( 51) 10 0.000231( 85) 0 18 O 17 -0.066600( 17) 12 -0.003604( 52) 11 0.000149( 86) 0 19 O 17 -0.121063( 18) 12 -0.018818( 53) 11 0.000233( 87) 0 20 H 11 -0.004399( 19) 12 -0.002969( 54) 13 0.000388( 88) 0 21 H 10 -0.002017( 20) 11 -0.004607( 55) 12 -0.001576( 89) 0 22 H 8 -0.002894( 21) 9 0.001044( 56) 10 0.008298( 90) 0 23 H 7 -0.003194( 22) 8 0.012249( 57) 9 0.023833( 91) 0 24 C 6 -0.003340( 23) 7 0.019225( 58) 8 -0.003218( 92) 0 25 C 3 -0.004356( 24) 4 0.022185( 59) 5 -0.000131( 93) 0 26 H 25 -0.002569( 25) 3 -0.001616( 60) 4 -0.000195( 94) 0 27 H 24 -0.000457( 26) 25 -0.002531( 61) 3 0.000634( 95) 0 28 H 5 -0.008134( 27) 6 0.003999( 62) 7 0.000843( 96) 0 29 H 4 -0.004542( 28) 5 -0.003164( 63) 6 -0.000103( 97) 0 30 H 1 -0.002760( 29) 2 -0.020579( 64) 3 0.000001( 98) 0 31 H 1 0.000596( 30) 2 0.000424( 65) 3 -0.001399( 99) 0 32 H 1 0.000611( 31) 2 0.000415( 66) 3 0.001409( 100) 0 33 O 7 -0.022553( 32) 8 0.002002( 67) 9 -0.000927( 101) 0 34 H 33 -0.006843( 33) 7 -0.003685( 68) 8 -0.000306( 102) 0 35 H 7 0.028696( 34) 8 0.040406( 69) 9 0.019546( 103) 0 36 O 7 -0.021247( 35) 8 -0.036500( 70) 9 -0.017856( 104) 0 37 H 36 -0.075405( 36) 7 0.007871( 71) 8 -0.001531( 105) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.121063118 RMS 0.024324497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.19457 -0.01857 -0.00911 -0.00717 -0.00046 Eigenvalues --- 0.00264 0.00307 0.00801 0.00920 0.01533 Eigenvalues --- 0.01854 0.02112 0.02399 0.02796 0.03653 Eigenvalues --- 0.03719 0.04160 0.04604 0.04973 0.05114 Eigenvalues --- 0.06035 0.06095 0.06978 0.07550 0.08231 Eigenvalues --- 0.08574 0.09753 0.10652 0.10903 0.11503 Eigenvalues --- 0.12790 0.13891 0.14138 0.14399 0.14539 Eigenvalues --- 0.15053 0.15241 0.15563 0.15927 0.16018 Eigenvalues --- 0.16113 0.17430 0.18147 0.18488 0.18788 Eigenvalues --- 0.19042 0.20307 0.20708 0.22211 0.22603 Eigenvalues --- 0.23299 0.23703 0.23943 0.25143 0.25581 Eigenvalues --- 0.26297 0.26753 0.26905 0.29412 0.29700 Eigenvalues --- 0.29721 0.30189 0.30412 0.32187 0.32806 Eigenvalues --- 0.33375 0.33966 0.34308 0.34521 0.34681 Eigenvalues --- 0.34826 0.34917 0.35182 0.35190 0.35408 Eigenvalues --- 0.35462 0.35716 0.36510 0.36931 0.39444 Eigenvalues --- 0.40503 0.41842 0.42867 0.44007 0.44879 Eigenvalues --- 0.45835 0.46044 0.46577 0.46951 0.48589 Eigenvalues --- 0.49243 0.50501 0.53858 0.56945 0.68516 Eigenvalues --- 0.69339 0.71422 0.79823 1.10613 1.90879 Eigenvalues --- 2.59612 2.60616 3.37341 23.22970 24.98442 Eigenvalue 1 is -1.95D-01 should be greater than 0.000000 Eigenvector: B34 B35 A33 B32 B7 1 0.62275 -0.50830 0.32120 0.23852 -0.19629 A35 D19 A34 D32 D7 1 0.18440 0.15884 -0.14317 0.13086 -0.10986 Eigenvalue 2 is -1.86D-02 should be greater than 0.000000 Eigenvector: B32 D21 D5 B34 D20 1 0.84086 -0.30497 -0.27664 -0.20640 0.13148 D7 D19 B18 B35 A35 1 -0.10726 -0.09984 -0.09421 0.08859 -0.06359 Eigenvalue 3 is -9.11D-03 should be greater than 0.000000 Eigenvector: D7 D19 D21 D31 D5 1 0.54263 0.53044 -0.34485 0.32408 -0.29496 D30 D18 D6 D20 B32 1 0.19430 -0.11792 0.11341 0.09936 -0.09242 Eigenvalue 4 is -7.17D-03 should be greater than 0.000000 Eigenvector: D21 D5 B32 D30 D34 1 0.51767 0.49306 0.38958 0.25660 -0.23575 D7 D19 D31 B35 D1 1 0.22194 0.20647 0.19488 0.16185 -0.14480 Eigenvalue 5 is -4.63D-04 should be greater than 0.000000 Eigenvector: D31 D19 D7 D34 D1 1 0.90362 -0.24766 -0.24533 0.16223 0.09821 B32 D29 D28 D27 D6 1 -0.06331 -0.05360 -0.05201 -0.05201 -0.04681 Quadratic step=8.463D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.368D-01. Angle between NR and scaled steps= 59.30 degrees. Angle between quadratic step and forces= 30.42 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.83459 -0.03767 0.00000 -0.04924 -0.04924 2.78534 B2 2.83459 -0.06718 0.00000 -0.09443 -0.09443 2.74016 B3 2.64091 -0.00862 0.00000 -0.00777 -0.00777 2.63314 B4 2.64061 -0.01474 0.00000 -0.00461 -0.00461 2.63600 B5 2.66204 -0.01344 0.00000 -0.00703 -0.00703 2.65500 B6 2.85520 -0.01060 0.00000 -0.01304 -0.01304 2.84216 B7 2.74738 -0.03168 0.00000 -0.04686 -0.04686 2.70052 B8 2.81468 -0.00605 0.00000 -0.00700 -0.00700 2.80769 B9 2.65961 -0.01391 0.00000 -0.00402 -0.00402 2.65559 B10 2.64132 -0.02964 0.00000 -0.01397 -0.01397 2.62735 B11 2.63873 -0.00891 0.00000 -0.00516 -0.00516 2.63357 B12 2.64428 0.00575 0.00000 -0.00384 -0.00384 2.64044 B13 2.66436 0.00158 0.00000 -0.00240 -0.00240 2.66196 B14 2.05696 -0.00398 0.00000 -0.00421 -0.00421 2.05275 B15 2.05550 -0.00404 0.00000 -0.00515 -0.00515 2.05035 B16 2.87238 -0.05355 0.00000 -0.06251 -0.06251 2.80988 B17 2.37728 -0.06660 0.00000 -0.05308 -0.05308 2.32419 B18 2.79680 -0.12106 0.00000 -0.20394 -0.20394 2.59285 B19 2.05602 -0.00440 0.00000 -0.00549 -0.00549 2.05053 B20 2.04913 -0.00202 0.00000 -0.00225 -0.00225 2.04688 B21 2.06814 -0.00289 0.00000 -0.00380 -0.00380 2.06433 B22 2.06220 -0.00319 0.00000 -0.00414 -0.00414 2.05806 B23 2.64849 -0.00334 0.00000 -0.00314 -0.00314 2.64535 B24 2.63732 -0.00436 0.00000 -0.00727 -0.00727 2.63005 B25 2.05523 -0.00257 0.00000 -0.00330 -0.00330 2.05193 B26 2.04642 -0.00046 0.00000 -0.00022 -0.00022 2.04620 B27 2.06920 -0.00813 0.00000 -0.00962 -0.00962 2.05957 B28 2.05618 -0.00454 0.00000 -0.00546 -0.00546 2.05072 B29 2.05980 -0.00276 0.00000 -0.00309 -0.00309 2.05672 B30 2.05980 0.00060 0.00000 0.00109 0.00109 2.06089 B31 2.05980 0.00061 0.00000 0.00114 0.00114 2.06094 B32 4.71582 -0.02255 0.00000 -0.04081 -0.04081 4.67502 B33 1.83970 -0.00684 0.00000 -0.00684 -0.00684 1.83286 B34 3.87722 0.02870 0.00000 0.04881 0.04881 3.92602 B35 6.34167 -0.02125 0.00000 -0.03276 -0.03276 6.30892 B36 2.04101 -0.07541 0.00000 -0.09866 -0.09866 1.94235 A1 2.09440 -0.02282 0.00000 -0.02127 -0.02127 2.07313 A2 2.10113 0.03156 0.00000 0.03404 0.03404 2.13516 A3 2.11005 -0.03971 0.00000 -0.01425 -0.01425 2.09580 A4 2.09388 -0.03508 0.00000 0.00432 0.00432 2.09820 A5 2.07506 0.02995 0.00000 0.00858 0.00858 2.08364 A6 2.06340 0.01715 0.00000 0.01876 0.01876 2.08217 A7 2.11247 -0.00214 0.00000 0.00269 0.00269 2.11516 A8 2.15212 -0.00132 0.00000 -0.00180 -0.00180 2.15032 A9 2.11199 -0.07080 0.00000 -0.00435 -0.00435 2.10764 A10 2.10688 -0.06811 0.00000 -0.01386 -0.01386 2.09302 A11 2.07683 0.01002 0.00000 0.02413 0.02413 2.10097 A12 2.05044 -0.03203 0.00000 0.00680 0.00680 2.05725 A13 2.07577 0.00410 0.00000 0.00199 0.00199 2.07776 A14 2.08882 0.00112 0.00000 0.00594 0.00594 2.09476 A15 2.10411 0.00147 0.00000 -0.00201 -0.00201 2.10210 A16 2.09440 -0.00360 0.00000 -0.00180 -0.00180 2.09259 A17 2.09440 -0.01882 0.00000 -0.02300 -0.02300 2.07139 A18 2.09201 -0.00297 0.00000 -0.00266 -0.00266 2.08935 A19 2.09832 -0.00461 0.00000 -0.00340 -0.00340 2.09491 A20 1.97704 0.00104 0.00000 0.00287 0.00287 1.97991 A21 1.98581 0.01225 0.00000 0.01824 0.01824 2.00405 A22 2.13358 0.01922 0.00000 -0.00397 -0.00397 2.12961 A23 2.08089 0.02218 0.00000 0.01897 0.01897 2.09986 A24 2.09646 -0.00162 0.00000 -0.00198 -0.00198 2.09448 A25 2.12115 -0.00253 0.00000 -0.00128 -0.00128 2.11987 A26 2.09046 0.00400 0.00000 0.00486 0.00486 2.09532 A27 2.08322 -0.00316 0.00000 -0.00174 -0.00174 2.08148 A28 1.91063 -0.02058 0.00000 -0.02347 -0.02347 1.88716 A29 1.91063 0.00042 0.00000 0.00400 0.00400 1.91463 A30 1.91063 0.00041 0.00000 0.00390 0.00390 1.91454 A31 1.94027 0.00200 0.00000 0.00271 0.00271 1.94299 A32 1.74337 -0.00369 0.00000 -0.00572 -0.00572 1.73765 A33 0.67596 0.04041 0.00000 0.04184 0.04184 0.71780 A34 0.91171 -0.03650 0.00000 -0.03249 -0.03249 0.87922 A35 1.28670 0.00787 0.00000 0.01793 0.01793 1.30463 D1 -0.00000 0.00067 0.00000 0.00276 0.00276 0.00276 D2 3.13928 0.00110 0.00000 0.00173 0.00173 3.14102 D3 0.00404 0.00065 0.00000 0.00165 0.00165 0.00569 D4 3.10917 -0.00068 0.00000 -0.00122 -0.00122 3.10795 D5 1.01001 -0.00098 0.00000 -0.00244 -0.00244 1.00757 D6 3.13369 -0.03229 0.00000 -0.04023 -0.04023 3.09346 D7 -0.04921 -0.00706 0.00000 -0.01386 -0.01386 -0.06307 D8 3.09291 0.00293 0.00000 0.00481 0.00481 3.09771 D9 0.01212 -0.00022 0.00000 0.00101 0.00101 0.01312 D10 0.00416 -0.00094 0.00000 -0.00038 -0.00038 0.00377 D11 -0.01792 -0.00181 0.00000 -0.00246 -0.00246 -0.02038 D12 3.14133 0.00024 0.00000 0.00042 0.00042 3.14174 D13 -3.13984 -0.00027 0.00000 -0.00051 -0.00051 -3.14035 D14 3.13596 0.00023 0.00000 0.00019 0.00019 3.13616 D15 3.14159 0.00015 0.00000 0.00022 0.00022 3.14181 D16 -0.00000 0.00023 0.00000 0.00032 0.00032 0.00032 D17 -3.12115 0.00039 0.00000 0.00038 0.00038 -3.12077 D18 -3.05973 -0.00158 0.00000 -0.00214 -0.00214 -3.06187 D19 2.40474 0.00830 0.00000 0.01469 0.01469 2.41943 D20 -0.75597 0.02383 0.00000 0.03650 0.03650 -0.71947 D21 -2.15843 -0.00322 0.00000 -0.00432 -0.00432 -2.16275 D22 0.00268 -0.00013 0.00000 -0.00049 -0.00049 0.00219 D23 3.13208 -0.00019 0.00000 -0.00039 -0.00039 3.13168 D24 3.13156 0.00063 0.00000 0.00032 0.00032 3.13188 D25 -0.05756 0.00084 0.00000 0.00190 0.00190 -0.05566 D26 -3.14103 -0.00010 0.00000 0.00014 0.00014 -3.14089 D27 3.14159 0.00000 0.00000 0.00002 0.00002 3.14161 D28 -1.04720 -0.00140 0.00000 -0.00331 -0.00331 -1.05051 D29 1.04720 0.00141 0.00000 0.00331 0.00331 1.05050 D30 1.00949 -0.00093 0.00000 -0.00591 -0.00591 1.00357 D31 -2.70758 -0.00031 0.00000 -0.00014 -0.00014 -2.70772 D32 -1.92369 0.01955 0.00000 0.01913 0.01913 -1.90455 D33 -1.82496 -0.01786 0.00000 -0.02392 -0.02392 -1.84888 D34 2.74841 -0.00153 0.00000 -0.00111 -0.00111 2.74730 Item Value Threshold Converged? Maximum Force 0.121063 0.000450 NO RMS Force 0.024324 0.000300 NO Maximum Displacement 0.203943 0.001800 NO RMS Displacement 0.029329 0.001200 NO Predicted change in Energy=-5.770634D-02 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.4739 -DE/DX = -0.0377 ! ! B2 1.45 -DE/DX = -0.0672 ! ! B3 1.3934 -DE/DX = -0.0086 ! ! B4 1.3949 -DE/DX = -0.0147 ! ! B5 1.405 -DE/DX = -0.0134 ! ! B6 1.504 -DE/DX = -0.0106 ! ! B7 1.4291 -DE/DX = -0.0317 ! ! B8 1.4858 -DE/DX = -0.0061 ! ! B9 1.4053 -DE/DX = -0.0139 ! ! B10 1.3903 -DE/DX = -0.0296 ! ! B11 1.3936 -DE/DX = -0.0089 ! ! B12 1.3973 -DE/DX = 0.0057 ! ! B13 1.4086 -DE/DX = 0.0016 ! ! B14 1.0863 -DE/DX = -0.004 ! ! B15 1.085 -DE/DX = -0.004 ! ! B16 1.4869 -DE/DX = -0.0535 ! ! B17 1.2299 -DE/DX = -0.0666 ! ! B18 1.3721 -DE/DX = -0.1211 ! ! B19 1.0851 -DE/DX = -0.0044 ! ! B20 1.0832 -DE/DX = -0.002 ! ! B21 1.0924 -DE/DX = -0.0029 ! ! B22 1.0891 -DE/DX = -0.0032 ! ! B23 1.3999 -DE/DX = -0.0033 ! ! B24 1.3918 -DE/DX = -0.0044 ! ! B25 1.0858 -DE/DX = -0.0026 ! ! B26 1.0828 -DE/DX = -0.0005 ! ! B27 1.0899 -DE/DX = -0.0081 ! ! B28 1.0852 -DE/DX = -0.0045 ! ! B29 1.0884 -DE/DX = -0.0028 ! ! B30 1.0906 -DE/DX = 0.0006 ! ! B31 1.0906 -DE/DX = 0.0006 ! ! B32 2.4739 -DE/DX = -0.0226 ! ! B33 0.9699 -DE/DX = -0.0068 ! ! B34 2.0776 -DE/DX = 0.0287 ! ! B35 3.3385 -DE/DX = -0.0212 ! ! B36 1.0278 -DE/DX = -0.0754 ! ! A1 118.7816 -DE/DX = -0.0228 ! ! A2 122.3359 -DE/DX = 0.0316 ! ! A3 120.0803 -DE/DX = -0.0397 ! ! A4 120.218 -DE/DX = -0.0351 ! ! A5 119.3837 -DE/DX = 0.0299 ! ! A6 119.2993 -DE/DX = 0.0172 ! ! A7 121.1896 -DE/DX = -0.0021 ! ! A8 123.2043 -DE/DX = -0.0013 ! ! A9 120.7586 -DE/DX = -0.0708 ! ! A10 119.9214 -DE/DX = -0.0681 ! ! A11 120.3766 -DE/DX = 0.01 ! ! A12 117.8715 -DE/DX = -0.032 ! ! A13 119.0468 -DE/DX = 0.0041 ! ! A14 120.021 -DE/DX = 0.0011 ! ! A15 120.4415 -DE/DX = 0.0015 ! ! A16 119.8968 -DE/DX = -0.0036 ! ! A17 118.6821 -DE/DX = -0.0188 ! ! A18 119.7108 -DE/DX = -0.003 ! ! A19 120.0297 -DE/DX = -0.0046 ! ! A20 113.4406 -DE/DX = 0.001 ! ! A21 114.8236 -DE/DX = 0.0122 ! ! A22 122.0177 -DE/DX = 0.0192 ! ! A23 120.3133 -DE/DX = 0.0222 ! ! A24 120.0047 -DE/DX = -0.0016 ! ! A25 121.4597 -DE/DX = -0.0025 ! ! A26 120.0527 -DE/DX = 0.004 ! ! A27 119.2602 -DE/DX = -0.0032 ! ! A28 108.1265 -DE/DX = -0.0206 ! ! A29 109.7004 -DE/DX = 0.0004 ! ! A30 109.6949 -DE/DX = 0.0004 ! ! A31 111.3249 -DE/DX = 0.002 ! ! A32 99.56 -DE/DX = -0.0037 ! ! A33 41.1271 -DE/DX = 0.0404 ! ! A34 50.3756 -DE/DX = -0.0365 ! ! A35 74.7497 -DE/DX = 0.0079 ! ! D1 0.1579 -DE/DX = 0.0007 ! ! D2 179.967 -DE/DX = 0.0011 ! ! D3 0.326 -DE/DX = 0.0007 ! ! D4 178.0725 -DE/DX = -0.0007 ! ! D5 57.7296 -DE/DX = -0.001 ! ! D6 177.2422 -DE/DX = -0.0323 ! ! D7 -3.6134 -DE/DX = -0.0071 ! ! D8 177.4859 -DE/DX = 0.0029 ! ! D9 0.752 -DE/DX = -0.0002 ! ! D10 0.2163 -DE/DX = -0.0009 ! ! D11 -1.1675 -DE/DX = -0.0018 ! ! D12 180.0086 -DE/DX = 0.0002 ! ! D13 -179.9291 -DE/DX = -0.0003 ! ! D14 179.6885 -DE/DX = 0.0002 ! ! D15 180.0127 -DE/DX = 0.0001 ! ! D16 0.0182 -DE/DX = 0.0002 ! ! D17 -178.8069 -DE/DX = 0.0004 ! ! D18 -175.432 -DE/DX = -0.0016 ! ! D19 138.6234 -DE/DX = 0.0083 ! ! D20 -41.2225 -DE/DX = 0.0238 ! ! D21 -123.9165 -DE/DX = -0.0032 ! ! D22 0.1255 -DE/DX = -0.0001 ! ! D23 179.4323 -DE/DX = -0.0002 ! ! D24 179.4435 -DE/DX = 0.0006 ! ! D25 -3.189 -DE/DX = 0.0008 ! ! D26 -179.9596 -DE/DX = -0.0001 ! ! D27 180.0011 -DE/DX = 0.0 ! ! D28 -60.1896 -DE/DX = -0.0014 ! ! D29 60.1893 -DE/DX = 0.0014 ! ! D30 57.5005 -DE/DX = -0.0009 ! ! D31 -155.1411 -DE/DX = -0.0003 ! ! D32 -109.1229 -DE/DX = 0.0195 ! ! D33 -105.9333 -DE/DX = -0.0179 ! ! D34 157.4085 -DE/DX = -0.0015 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.450876D+01 0.114601D+02 0.382269D+02 x -0.323541D+01 -0.822360D+01 -0.274310D+02 y -0.142079D+00 -0.361130D+00 -0.120460D+01 z -0.313701D+01 -0.797348D+01 -0.265967D+02 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 0.424527D+03 0.629085D+02 0.699951D+02 aniso 0.344679D+03 0.510762D+02 0.568299D+02 xx 0.590253D+03 0.874665D+02 0.973196D+02 yx 0.527934D+02 0.782318D+01 0.870446D+01 yy 0.245544D+03 0.363859D+02 0.404848D+02 zx 0.747162D+02 0.110718D+02 0.123190D+02 zy -0.373324D+02 -0.553209D+01 -0.615528D+01 zz 0.437784D+03 0.648730D+02 0.721809D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 8 -2.03405597 0.08932315 -1.97218858 6 -1.34168515 0.16671911 -4.71982674 6 1.19353923 0.15621232 -5.45937259 6 1.86127615 0.22259517 -8.01329859 6 -0.03324722 0.31072304 -9.88130465 6 0.74101748 0.46218751 -12.62534623 6 2.34522197 -1.52688166 -13.63442870 6 3.16349215 -1.50513464 -16.32745802 6 2.37480514 0.33461089 -18.07869472 6 3.28503236 0.33165057 -20.55822055 6 4.98332406 -1.51833883 -21.36831621 6 5.75817491 -3.38287834 -19.66089111 6 4.86741727 -3.36627660 -17.18278774 1 5.50708240 -4.81068660 -15.86536338 1 7.06933632 -4.84758808 -20.26137072 7 5.95818233 -1.52315922 -24.07020689 8 7.48780212 -3.19927490 -24.77896542 8 5.10783268 0.44405114 -25.86716731 1 2.63684872 1.77282204 -21.87354997 1 0.94879802 1.68970821 -17.50497101 1 1.87244155 -3.41640103 -12.93917441 1 1.28981434 2.35743972 -13.22492340 6 -2.57208408 0.31493283 -9.12711190 6 -3.22185607 0.23858464 -6.56786803 1 -5.20369428 0.23077708 -6.02361676 1 -3.99947088 0.35397924 -10.59301799 1 3.85277155 0.16129724 -8.57165529 1 2.67221174 0.08936743 -4.03215831 1 -0.85960649 -0.04753076 1.87125770 1 1.14641617 -1.68952516 -0.27206246 1 1.19127083 1.67214784 -0.16606934 8 -3.30352562 0.77262230 -15.03040244 1 -3.73641562 2.52895417 -14.69516180 1 4.36495707 -0.89991077 -12.41426271 8 6.96268523 -0.35091460 -11.70528207 1 6.58457334 1.62259089 -11.34744836 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.450876D+01 0.114601D+02 0.382269D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.450876D+01 0.114601D+02 0.382269D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.424527D+03 0.629085D+02 0.699951D+02 aniso 0.344679D+03 0.510762D+02 0.568299D+02 xx 0.435318D+03 0.645074D+02 0.717742D+02 yx -0.637296D+02 -0.944376D+01 -0.105076D+02 yy 0.246804D+03 0.365725D+02 0.406924D+02 zx -0.758367D+02 -0.112378D+02 -0.125038D+02 zy 0.202137D+01 0.299536D+00 0.333278D+00 zz 0.591461D+03 0.876455D+02 0.975187D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C15H16N1O5(1-)\ESSELMAN \01-Apr-2025\1\\#N B3LYP/6-311+G(2d,p) FREQ SCRF=(PCM,Solvent=Water)\\ C15H16O5N(-1) E2 TS (H2O)\\-1,1\C\O,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1, 0\C,4,B4,3,A3,2,D2,0\C,5,B5,4,A4,3,D3,0\C,6,B6,5,A5,4,D4,0\C,7,B7,6,A6 ,5,D5,0\C,8,B8,7,A7,6,D6,0\C,9,B9,8,A8,7,D7,0\C,10,B10,9,A9,8,D8,0\C,1 1,B11,10,A10,9,D9,0\C,12,B12,11,A11,10,D10,0\C,9,B13,10,A12,11,D11,0\H ,14,B14,9,A13,10,D12,0\H,13,B15,14,A14,9,D13,0\N,12,B16,11,A15,10,D14, 0\O,17,B17,12,A16,11,D15,0\O,17,B18,12,A17,11,D16,0\H,11,B19,12,A18,13 ,D17,0\H,10,B20,11,A19,12,D18,0\H,8,B21,9,A20,10,D19,0\H,7,B22,8,A21,9 ,D20,0\C,6,B23,7,A22,8,D21,0\C,3,B24,4,A23,5,D22,0\H,25,B25,3,A24,4,D2 3,0\H,24,B26,25,A25,3,D24,0\H,5,B27,6,A26,7,D25,0\H,4,B28,5,A27,6,D26, 0\H,1,B29,2,A28,3,D27,0\H,1,B30,2,A29,3,D28,0\H,1,B31,2,A30,3,D29,0\O, 7,B32,8,A31,9,D30,0\H,33,B33,7,A32,8,D31,0\H,7,B34,8,A33,9,D32,0\O,7,B 35,8,A34,9,D33,0\H,36,B36,7,A35,8,D34,0\\B1=1.49999946\B2=1.4999988\B3 =1.39750894\B4=1.39735025\B5=1.40868842\B6=1.51090904\B7=1.4538527\B8= 1.48946662\B9=1.40740455\B10=1.39772628\B11=1.39635723\B12=1.39929123\ B13=1.4099171\B14=1.08849819\B15=1.08772561\B16=1.51999972\B17=1.25800 006\B18=1.48000165\B19=1.08799771\B20=1.08435421\B21=1.09441003\B22=1. 09126705\B23=1.40152233\B24=1.39561036\B25=1.08757866\B26=1.08291929\B 27=1.09497156\B28=1.08808425\B29=1.09000074\B30=1.09000015\B31=1.09000 019\B32=2.49550648\B33=0.97352525\B34=2.0517345\B35=3.35586825\B36=1.0 8005801\A1=120.0000789\A2=120.3857609\A3=120.8968865\A4=119.970439\A5= 118.8923326\A6=118.2242079\A7=121.0355098\A8=123.3075026\A9=121.007861 \A10=120.7154036\A11=118.9938463\A12=117.4816524\A13=118.9327171\A14=1 19.6806181\A15=120.5565068\A16=120.0000671\A17=120.0000003\A18=119.863 1918\A19=120.2246517\A20=113.2760524\A21=113.7783285\A22=122.24501\A23 =119.2263198\A24=120.1183364\A25=121.532808\A26=119.7742831\A27=119.35 97451\A28=109.47122063\A29=109.47122063\A30=109.47122063\A31=111.16954 54\A32=99.88789213\A33=38.72969909\A34=52.23727745\A35=73.72248086\D1= -0.00003353\D2=179.8677294\D3=0.23152145\D4=178.1423459\D5=57.86938747 \D6=179.5469712\D7=-2.81956338\D8=177.210493\D9=0.69423554\D10=0.23819 909\D11=-1.02665462\D12=179.984715\D13=-179.8996694\D14=179.6773113\D1 5=179.9999547\D16=-0.00005913\D17=-178.8287467\D18=-175.309514\D19=137 .7817096\D20=-43.31398398\D21=-123.6691368\D22=0.15356271\D23=179.4546 978\D24=179.4253477\D25=-3.29767235\D26=-179.9678673\D27=179.9999617\D 28=-60.00004755\D29=59.99997556\D30=57.83929635\D31=-155.1330176\D32=- 110.2192504\D33=-104.5625751\D34=157.4721517\\Version=ES64L-G16RevC.01 \State=1-A\HF=-1012.2723559\RMSD=7.865e-09\RMSF=2.011e-02\ZeroPoint=0. 2710036\Thermal=0.2909771\ETot=-1011.9813788\HTot=-1011.9804346\GTot=- 1012.0496332\Dipole=-3.2354146,-0.1420794,-3.1370069\DipoleDeriv=0.203 2267,-0.002017,-0.0553849,-0.0021105,0.3540268,-0.0000059,0.4171102,0. 0114926,1.139137,-1.5056364,-0.0246844,-0.8683154,-0.0045849,-0.409828 2,-0.0038561,-0.9103534,-0.0210286,-1.5001257,1.5267761,0.0208916,1.03 5707,0.0056686,0.0911556,0.0087296,0.7895596,0.0101019,0.7661502,-0.42 88333,-0.0146908,-0.2742048,0.0401086,-0.1725745,0.0186262,-0.0301549, -0.0136205,-0.0874195,-0.2226907,-0.025704,-0.0358438,-0.1168409,-0.16 25727,-0.0614349,0.1913809,0.0237089,0.2041744,0.0335086,-0.0097566,0. 1248186,-0.1217002,-0.1344523,-0.0999191,-0.1337179,-0.0311754,-0.3077 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In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 11 hours 49 minutes 27.5 seconds. Elapsed time: 0 days 0 hours 44 minutes 32.6 seconds. File lengths (MBytes): RWF= 1532 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 1 11:05:49 2025.