Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\DA\EXO_freqFROZEN2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq=modredundant b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- exo_freqfrozen2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.33292 -0.70182 -0.70115 C -1.41048 -1.36722 0.10032 C -1.41031 1.36729 0.09962 C -2.3329 0.70163 -0.7015 H -2.87025 -1.24005 -1.47876 H -2.87022 1.2395 -1.47937 C 0.41395 -0.69884 -1.11349 H 0.12661 -1.33951 -1.93425 C 0.41383 0.69906 -1.11315 H 0.1269 1.33992 -1.93391 H -1.28425 2.44238 -0.00468 H -1.28429 -2.44231 -0.00372 C -1.03501 0.77951 1.44409 H -0.0805 1.18384 1.79226 H -1.78397 1.14069 2.16105 C -1.03455 -0.77887 1.44432 H -0.07954 -1.18256 1.79182 H -1.78267 -1.14033 2.16204 C 1.48615 -1.13872 -0.194 C 1.48637 1.13849 -0.19374 O 2.03592 -0.00021 0.40776 O 1.87651 -2.24288 0.07732 O 1.87725 2.24251 0.07737 Add virtual bond connecting atoms C7 and C2 Dist= 4.33D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.33D+00. The following ModRedundant input section has been read: B 2 7 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4034 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.291 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2902 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3979 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4794 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4794 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4002 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5781 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1763 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6475 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.775 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6433 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.3364 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.3563 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.1587 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.1134 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.7977 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.6433 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.323 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3568 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.1762 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.1089 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5723 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6481 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1806 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 91.0143 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.9503 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 99.2714 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.3922 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 119.257 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 107.2927 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.9768 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 91.0135 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 99.3043 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.3813 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 107.2843 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 119.247 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.8202 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.4373 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8481 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.4198 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6819 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2121 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8465 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.8161 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.4441 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6826 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2152 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.4152 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.054 calculate D2E/DX2 analytically ! ! A44 A(7,19,22) 130.4457 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 121.4888 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 108.0566 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 130.4402 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.4921 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 108.8164 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.7255 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.1606 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.5814 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 97.8154 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.6197 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -158.8776 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0041 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6199 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.615 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -70.5437 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.1934 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) 169.5776 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.3815 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1186 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) -69.4972 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 168.6952 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.5677 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) 48.8165 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6539 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.7466 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.1293 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.1433 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -58.9494 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.0735 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.2052 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1125 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.0116 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.7308 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -97.8062 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 170.1801 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.6431 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.6072 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 158.8558 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.1519 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 70.5802 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) -169.5477 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.0822 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.3501 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) 69.522 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.6042 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.6637 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) -48.7916 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.8172 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.055 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7209 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 58.9863 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.1142 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.11 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0844 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.0435 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.1807 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0239 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.3769 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) 105.7614 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.3135 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0395 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) -149.9012 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) -105.7648 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) 149.8821 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0205 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -106.867 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,22) 71.89 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 156.702 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,22) -24.541 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 4.246 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,22) -176.997 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,21) 106.8719 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -71.9043 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,21) -4.2805 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 176.9433 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,21) -156.6812 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 24.5427 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.041 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 125.5855 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.2147 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -125.6738 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.0473 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.1526 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.123 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2505 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0506 calculate D2E/DX2 analytically ! ! D83 D(7,19,21,20) -6.9987 calculate D2E/DX2 analytically ! ! D84 D(22,19,21,20) 174.1106 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 7.0116 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,19) -174.0808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.332918 -0.701820 -0.701148 2 6 0 -1.410476 -1.367219 0.100320 3 6 0 -1.410312 1.367291 0.099623 4 6 0 -2.332897 0.701629 -0.701501 5 1 0 -2.870249 -1.240054 -1.478760 6 1 0 -2.870218 1.239497 -1.479370 7 6 0 0.413949 -0.698841 -1.113494 8 1 0 0.126611 -1.339508 -1.934246 9 6 0 0.413825 0.699058 -1.113151 10 1 0 0.126897 1.339918 -1.933909 11 1 0 -1.284248 2.442376 -0.004676 12 1 0 -1.284291 -2.442312 -0.003722 13 6 0 -1.035005 0.779509 1.444087 14 1 0 -0.080500 1.183844 1.792263 15 1 0 -1.783973 1.140688 2.161048 16 6 0 -1.034553 -0.778872 1.444319 17 1 0 -0.079536 -1.182560 1.791824 18 1 0 -1.782666 -1.140329 2.162037 19 6 0 1.486148 -1.138723 -0.194000 20 6 0 1.486372 1.138491 -0.193742 21 8 0 2.035918 -0.000207 0.407764 22 8 0 1.876508 -2.242875 0.077319 23 8 0 1.877245 2.242509 0.077371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391404 0.000000 3 C 2.402843 2.734510 0.000000 4 C 1.403449 2.402896 1.391427 0.000000 5 H 1.087704 2.154206 3.379491 2.159401 0.000000 6 H 2.159406 3.379532 2.154269 1.087702 2.479551 7 C 2.777646 2.290982 3.011392 3.110662 3.348475 8 H 2.824263 2.550071 3.718268 3.425650 3.032908 9 C 3.110756 3.011658 2.290160 2.777399 3.831314 10 H 3.426235 3.718897 2.549316 2.824328 3.980741 11 H 3.386850 3.813131 1.087464 2.148355 4.271840 12 H 2.148333 1.087461 3.813088 3.386862 2.477181 13 C 2.912207 2.560299 1.514571 2.508812 3.998724 14 H 3.853079 3.337578 2.160343 3.394802 4.935339 15 H 3.447948 3.267369 2.107236 2.947588 4.482871 16 C 2.508928 1.514531 2.560355 2.912409 3.482364 17 H 3.394665 2.160251 3.337102 3.852853 4.299780 18 H 2.948372 2.107292 3.268082 3.448973 3.801077 19 C 3.877286 2.920491 3.841328 4.269609 4.543024 20 C 4.269799 3.841456 2.920478 3.877562 5.127270 21 O 4.561653 3.720333 3.720417 4.561753 5.400617 22 O 4.549739 3.401701 4.882313 5.195744 5.094971 23 O 5.196214 4.882599 3.402136 4.550412 6.090032 6 7 8 9 10 6 H 0.000000 7 C 3.831028 0.000000 8 H 3.979845 1.080116 0.000000 9 C 3.348302 1.397899 2.216403 0.000000 10 H 3.033049 2.216307 2.679426 1.080126 0.000000 11 H 2.477285 3.739063 4.473970 2.674196 2.632239 12 H 4.271817 2.674940 2.633200 3.739336 4.474633 13 C 3.482269 3.290320 4.153639 2.940246 3.615927 14 H 4.299908 3.497486 4.505227 2.986772 3.735202 15 H 3.800307 4.351707 5.154914 3.968089 4.523250 16 C 3.998929 2.940573 3.616257 3.289792 4.153392 17 H 4.935076 2.986366 3.735067 3.496108 4.504064 18 H 4.483992 3.968518 4.523776 4.351411 5.155078 19 C 5.126990 1.479384 2.217456 2.317791 3.319414 20 C 4.543448 2.317720 3.319455 1.479450 2.217414 21 O 5.400769 2.330901 3.305176 2.330953 3.305106 22 O 6.089467 2.437449 2.815068 3.494514 4.465712 23 O 5.095869 3.494415 4.465665 2.437454 2.814895 11 12 13 14 15 11 H 0.000000 12 H 4.884688 0.000000 13 C 2.219496 3.540964 0.000000 14 H 2.502379 4.221810 1.093523 0.000000 15 H 2.575748 4.215899 1.097924 1.743469 0.000000 16 C 3.540956 2.219510 1.558381 2.209872 2.181752 17 H 4.221244 2.502478 2.209877 2.366404 2.904981 18 H 4.216496 2.575665 2.181794 2.904459 2.281018 19 C 4.531579 3.067716 3.566393 3.434231 4.629866 20 C 3.067930 4.531537 3.027985 2.530091 4.029913 21 O 4.142441 4.142099 3.333540 2.792497 4.355136 22 O 5.652316 3.168121 4.413589 4.302710 5.402735 23 O 3.168867 5.652383 3.534046 2.809696 4.354335 16 17 18 19 20 16 C 0.000000 17 H 1.093518 0.000000 18 H 1.097927 1.743414 0.000000 19 C 3.027791 2.529187 4.029399 0.000000 20 C 3.565752 3.432465 4.629182 2.277214 0.000000 21 O 3.332950 2.790829 4.354186 1.400209 1.400158 22 O 3.533592 2.808897 4.353299 1.202142 3.414574 23 O 4.413146 4.301097 5.402256 3.414576 1.202140 21 22 23 21 O 0.000000 22 O 2.272480 0.000000 23 O 2.272468 4.485384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332918 0.701820 -0.701148 2 6 0 1.410476 1.367219 0.100320 3 6 0 1.410312 -1.367291 0.099623 4 6 0 2.332897 -0.701629 -0.701501 5 1 0 2.870249 1.240054 -1.478760 6 1 0 2.870218 -1.239497 -1.479370 7 6 0 -0.413949 0.698841 -1.113494 8 1 0 -0.126611 1.339508 -1.934246 9 6 0 -0.413825 -0.699058 -1.113151 10 1 0 -0.126897 -1.339918 -1.933909 11 1 0 1.284248 -2.442376 -0.004676 12 1 0 1.284291 2.442312 -0.003722 13 6 0 1.035005 -0.779509 1.444087 14 1 0 0.080500 -1.183844 1.792263 15 1 0 1.783973 -1.140688 2.161048 16 6 0 1.034553 0.778872 1.444319 17 1 0 0.079536 1.182560 1.791824 18 1 0 1.782666 1.140329 2.162037 19 6 0 -1.486148 1.138723 -0.194000 20 6 0 -1.486372 -1.138491 -0.193742 21 8 0 -2.035918 0.000207 0.407764 22 8 0 -1.876508 2.242875 0.077319 23 8 0 -1.877245 -2.242509 0.077371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958494 0.8576929 0.6606526 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1727326521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679310931 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.23D-12 3.89D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.63D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20307 -19.15155 -19.15154 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12479 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76793 Alpha occ. eigenvalues -- -0.68535 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45478 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34490 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11365 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15048 0.17167 0.17418 0.18640 Alpha virt. eigenvalues -- 0.19721 0.21328 0.21438 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44885 0.45761 0.46692 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56003 0.57677 0.58961 0.60039 0.60801 Alpha virt. eigenvalues -- 0.61605 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73252 0.76276 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80061 0.80880 0.82087 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85383 0.86171 Alpha virt. eigenvalues -- 0.86523 0.88675 0.89333 0.91082 0.93355 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98517 0.99970 1.00648 Alpha virt. eigenvalues -- 1.03242 1.07039 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13320 1.16474 1.17526 1.21530 1.22873 Alpha virt. eigenvalues -- 1.24041 1.27620 1.33206 1.35504 1.38809 Alpha virt. eigenvalues -- 1.38854 1.39710 1.43766 1.47165 1.47351 Alpha virt. eigenvalues -- 1.48138 1.50626 1.51620 1.60110 1.62369 Alpha virt. eigenvalues -- 1.68558 1.70754 1.71614 1.73487 1.76210 Alpha virt. eigenvalues -- 1.77183 1.78512 1.80425 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84634 1.85162 1.85176 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94860 1.95140 1.95988 1.98227 1.98762 Alpha virt. eigenvalues -- 2.04133 2.04612 2.06699 2.09128 2.09853 Alpha virt. eigenvalues -- 2.14603 2.15957 2.22484 2.22930 2.25724 Alpha virt. eigenvalues -- 2.25857 2.28491 2.29266 2.30827 2.36274 Alpha virt. eigenvalues -- 2.36520 2.40348 2.42318 2.44869 2.50042 Alpha virt. eigenvalues -- 2.52769 2.55807 2.58303 2.62667 2.64353 Alpha virt. eigenvalues -- 2.65716 2.65991 2.67469 2.69515 2.70050 Alpha virt. eigenvalues -- 2.72315 2.81564 2.82336 2.90362 2.91251 Alpha virt. eigenvalues -- 2.99703 3.02487 3.09368 3.14510 3.23548 Alpha virt. eigenvalues -- 4.04691 4.11118 4.12094 4.20150 4.28986 Alpha virt. eigenvalues -- 4.29801 4.37615 4.39942 4.48852 4.55246 Alpha virt. eigenvalues -- 4.58700 4.73814 4.97431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899031 0.538875 -0.039104 0.514823 0.370488 -0.047979 2 C 0.538875 4.979723 -0.022527 -0.039104 -0.048882 0.005577 3 C -0.039104 -0.022527 4.979887 0.538793 0.005577 -0.048889 4 C 0.514823 -0.039104 0.538793 4.899141 -0.047986 0.370494 5 H 0.370488 -0.048882 0.005577 -0.047986 0.585941 -0.006812 6 H -0.047979 0.005577 -0.048889 0.370494 -0.006812 0.585933 7 C -0.010258 0.099018 -0.016553 -0.028572 0.000789 -0.000162 8 H -0.004728 -0.010189 0.000914 -0.000018 0.000777 -0.000003 9 C -0.028562 -0.016538 0.099078 -0.010288 -0.000162 0.000790 10 H -0.000017 0.000915 -0.010223 -0.004744 -0.000002 0.000776 11 H 0.006561 0.000205 0.364983 -0.039221 -0.000125 -0.006819 12 H -0.039218 0.364978 0.000205 0.006559 -0.006820 -0.000125 13 C -0.029359 -0.033542 0.381306 -0.031816 -0.000144 0.005149 14 H 0.000808 0.001461 -0.031102 0.003527 0.000013 -0.000168 15 H 0.001712 0.001983 -0.038412 -0.006113 -0.000004 -0.000045 16 C -0.031817 0.381307 -0.033531 -0.029371 0.005150 -0.000144 17 H 0.003524 -0.031112 0.001456 0.000809 -0.000168 0.000013 18 H -0.006099 -0.038393 0.001989 0.001707 -0.000046 -0.000004 19 C 0.000625 -0.001985 -0.000146 0.000411 -0.000021 0.000006 20 C 0.000412 -0.000146 -0.001994 0.000631 0.000006 -0.000021 21 O -0.000002 -0.001347 -0.001346 -0.000002 0.000000 0.000000 22 O 0.000157 -0.000627 0.000013 0.000003 -0.000001 0.000000 23 O 0.000003 0.000013 -0.000621 0.000156 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.010258 -0.004728 -0.028562 -0.000017 0.006561 -0.039218 2 C 0.099018 -0.010189 -0.016538 0.000915 0.000205 0.364978 3 C -0.016553 0.000914 0.099078 -0.010223 0.364983 0.000205 4 C -0.028572 -0.000018 -0.010288 -0.004744 -0.039221 0.006559 5 H 0.000789 0.000777 -0.000162 -0.000002 -0.000125 -0.006820 6 H -0.000162 -0.000003 0.000790 0.000776 -0.006819 -0.000125 7 C 5.385379 0.365869 0.356869 -0.031302 0.001324 -0.011795 8 H 0.365869 0.528266 -0.031303 -0.002775 -0.000033 -0.000682 9 C 0.356869 -0.031303 5.385516 0.365873 -0.011814 0.001321 10 H -0.031302 -0.002775 0.365873 0.528291 -0.000686 -0.000033 11 H 0.001324 -0.000033 -0.011814 -0.000686 0.562664 -0.000003 12 H -0.011795 -0.000682 0.001321 -0.000033 -0.000003 0.562618 13 C -0.009489 0.000096 -0.004658 0.000909 -0.045511 0.004806 14 H 0.000912 -0.000021 -0.008207 0.000148 -0.000900 -0.000129 15 H 0.000118 0.000005 0.001865 -0.000035 -0.000808 -0.000103 16 C -0.004642 0.000907 -0.009476 0.000096 0.004806 -0.045512 17 H -0.008226 0.000148 0.000914 -0.000021 -0.000129 -0.000896 18 H 0.001863 -0.000035 0.000118 0.000005 -0.000103 -0.000810 19 C 0.327384 -0.029696 -0.029119 0.004089 -0.000007 -0.000329 20 C -0.029116 0.004091 0.327277 -0.029702 -0.000330 -0.000007 21 O -0.098225 0.002656 -0.098231 0.002656 0.000042 0.000042 22 O -0.074051 0.000189 0.003832 -0.000034 0.000000 0.002163 23 O 0.003831 -0.000034 -0.074051 0.000190 0.002159 0.000000 13 14 15 16 17 18 1 C -0.029359 0.000808 0.001712 -0.031817 0.003524 -0.006099 2 C -0.033542 0.001461 0.001983 0.381307 -0.031112 -0.038393 3 C 0.381306 -0.031102 -0.038412 -0.033531 0.001456 0.001989 4 C -0.031816 0.003527 -0.006113 -0.029371 0.000809 0.001707 5 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000046 6 H 0.005149 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 7 C -0.009489 0.000912 0.000118 -0.004642 -0.008226 0.001863 8 H 0.000096 -0.000021 0.000005 0.000907 0.000148 -0.000035 9 C -0.004658 -0.008207 0.001865 -0.009476 0.000914 0.000118 10 H 0.000909 0.000148 -0.000035 0.000096 -0.000021 0.000005 11 H -0.045511 -0.000900 -0.000808 0.004806 -0.000129 -0.000103 12 H 0.004806 -0.000129 -0.000103 -0.045512 -0.000896 -0.000810 13 C 5.081235 0.360099 0.376821 0.321499 -0.026267 -0.032830 14 H 0.360099 0.544448 -0.035936 -0.026272 -0.008527 0.003825 15 H 0.376821 -0.035936 0.572300 -0.032833 0.003830 -0.012214 16 C 0.321499 -0.026272 -0.032833 5.081342 0.360066 0.376811 17 H -0.026267 -0.008527 0.003830 0.360066 0.544433 -0.035938 18 H -0.032830 0.003825 -0.012214 0.376811 -0.035938 0.572274 19 C 0.000601 -0.000192 -0.000058 -0.004077 0.007965 0.000185 20 C -0.004082 0.007960 0.000185 0.000598 -0.000193 -0.000058 21 O 0.001223 -0.000009 0.000040 0.001219 0.000000 0.000040 22 O 0.000025 -0.000013 -0.000001 -0.003714 0.004254 -0.000022 23 O -0.003708 0.004247 -0.000021 0.000024 -0.000014 -0.000001 19 20 21 22 23 1 C 0.000625 0.000412 -0.000002 0.000157 0.000003 2 C -0.001985 -0.000146 -0.001347 -0.000627 0.000013 3 C -0.000146 -0.001994 -0.001346 0.000013 -0.000621 4 C 0.000411 0.000631 -0.000002 0.000003 0.000156 5 H -0.000021 0.000006 0.000000 -0.000001 0.000000 6 H 0.000006 -0.000021 0.000000 0.000000 -0.000001 7 C 0.327384 -0.029116 -0.098225 -0.074051 0.003831 8 H -0.029696 0.004091 0.002656 0.000189 -0.000034 9 C -0.029119 0.327277 -0.098231 0.003832 -0.074051 10 H 0.004089 -0.029702 0.002656 -0.000034 0.000190 11 H -0.000007 -0.000330 0.000042 0.000000 0.002159 12 H -0.000329 -0.000007 0.000042 0.002163 0.000000 13 C 0.000601 -0.004082 0.001223 0.000025 -0.003708 14 H -0.000192 0.007960 -0.000009 -0.000013 0.004247 15 H -0.000058 0.000185 0.000040 -0.000001 -0.000021 16 C -0.004077 0.000598 0.001219 -0.003714 0.000024 17 H 0.007965 -0.000193 0.000000 0.004254 -0.000014 18 H 0.000185 -0.000058 0.000040 -0.000022 -0.000001 19 C 4.324112 -0.024538 0.209066 0.590913 -0.000007 20 C -0.024538 4.324105 0.209142 -0.000008 0.590946 21 O 0.209066 0.209142 8.376179 -0.063850 -0.063854 22 O 0.590913 -0.000008 -0.063850 7.998551 -0.000030 23 O -0.000007 0.590946 -0.063854 -0.000030 7.998489 Mulliken charges: 1 1 C -0.099875 2 C -0.129664 3 C -0.129753 4 C -0.099820 5 H 0.142430 6 H 0.142432 7 C -0.220966 8 H 0.175599 9 C -0.221046 10 H 0.175624 11 H 0.163745 12 H 0.163768 13 C -0.312364 14 H 0.184028 15 H 0.167726 16 C -0.312437 17 H 0.184079 18 H 0.167736 19 C 0.624816 20 C 0.624843 21 O -0.475439 22 O -0.457749 23 O -0.457715 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042555 2 C 0.034105 3 C 0.033993 4 C 0.042612 7 C -0.045367 9 C -0.045422 13 C 0.039390 16 C 0.039378 19 C 0.624816 20 C 0.624843 21 O -0.475439 22 O -0.457749 23 O -0.457715 APT charges: 1 1 C -0.068572 2 C 0.073345 3 C 0.073111 4 C -0.068576 5 H 0.031948 6 H 0.031965 7 C -0.130024 8 H 0.019796 9 C -0.129526 10 H 0.019691 11 H 0.003947 12 H 0.003952 13 C 0.047752 14 H 0.012497 15 H -0.011325 16 C 0.047575 17 H 0.012558 18 H -0.011279 19 C 1.096974 20 C 1.096788 21 O -0.751407 22 O -0.700620 23 O -0.700570 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036623 2 C 0.077298 3 C 0.077058 4 C -0.036611 7 C -0.110228 9 C -0.109835 13 C 0.048924 16 C 0.048854 19 C 1.096974 20 C 1.096788 21 O -0.751407 22 O -0.700620 23 O -0.700570 Electronic spatial extent (au): = 1897.8928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3050 Y= -0.0006 Z= -1.6315 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4255 YY= -81.7951 ZZ= -68.4202 XY= -0.0002 XZ= 1.7991 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2119 YY= -4.5815 ZZ= 8.7934 XY= -0.0002 XZ= 1.7991 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6046 YYY= -0.0062 ZZZ= 0.8680 XYY= 26.9229 XXY= 0.0091 XXZ= -10.7839 XZZ= -0.2108 YZZ= 0.0008 YYZ= -4.0885 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.7892 YYYY= -844.9454 ZZZZ= -410.9052 XXXY= -0.0195 XXXZ= -8.2167 YYYX= 0.0125 YYYZ= 0.0047 ZZZX= -4.2208 ZZZY= 0.0030 XXYY= -374.6998 XXZZ= -253.5933 YYZZ= -189.1940 XXYZ= -0.0023 YYXZ= -0.9349 ZZXY= 0.0031 N-N= 8.141727326521D+02 E-N=-3.055698544598D+03 KE= 6.071045537967D+02 Exact polarizability: 125.189 -0.002 122.749 -4.413 0.005 86.867 Approx polarizability: 224.831 -0.016 242.573 -7.538 0.017 134.574 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 --- -448.4826 -13.8153 -11.6935 -0.0006 -0.0003 0.0010 Low frequencies --- 2.9994 53.3239 109.1305 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1525713 16.5084933 7.6572126 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 -- -448.4825 53.2106 109.1260 Red. masses -- 7.7842 4.6177 5.9098 Frc consts -- 0.9225 0.0077 0.0415 IR Inten -- 5.5091 0.4099 0.0645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 2 6 0.33 0.09 0.18 0.10 0.04 -0.11 0.26 0.02 0.11 3 6 0.33 -0.09 0.18 -0.10 0.04 0.11 -0.26 0.02 -0.11 4 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 5 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 6 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 7 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 8 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.01 0.12 0.05 9 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 10 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.12 -0.05 11 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 12 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 13 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 14 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.04 15 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 16 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 17 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.04 18 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 19 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 20 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 21 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 22 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 23 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 4 5 6 A A A Frequencies -- 135.7095 161.6091 181.6258 Red. masses -- 8.0311 6.4374 13.9097 Frc consts -- 0.0871 0.0991 0.2703 IR Inten -- 5.6985 0.2088 1.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 2 6 0.16 0.00 0.03 0.19 0.14 0.17 -0.06 0.00 0.01 3 6 0.15 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 4 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 6 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 7 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 8 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 9 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 10 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 11 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 12 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 13 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 14 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 15 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 16 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 17 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 18 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 19 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 20 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 21 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 22 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 23 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 7 8 9 A A A Frequencies -- 223.4149 237.9516 364.2335 Red. masses -- 1.8670 3.7384 3.1225 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1639 3.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 4 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 6 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 7 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 8 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 9 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 10 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 11 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 12 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 13 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 14 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 15 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 16 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 17 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 18 1 -0.41 0.22 0.10 -0.22 -0.01 -0.04 0.32 0.00 -0.15 19 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 20 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 22 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 23 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 10 11 12 A A A Frequencies -- 406.8732 414.3122 527.9642 Red. masses -- 9.8416 5.9030 3.6648 Frc consts -- 0.9599 0.5970 0.6019 IR Inten -- 7.9802 0.1987 0.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 0.07 0.00 0.10 0.21 0.13 0.03 2 6 0.06 0.00 0.05 -0.02 0.02 0.03 -0.01 0.01 -0.14 3 6 0.06 0.00 0.05 0.02 0.02 -0.03 0.01 0.01 0.14 4 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 -0.21 0.13 -0.03 5 1 -0.18 0.01 -0.15 0.15 0.04 0.18 0.48 0.07 0.18 6 1 -0.18 -0.01 -0.15 -0.14 0.04 -0.18 -0.48 0.07 -0.18 7 6 0.18 0.03 -0.09 0.26 0.02 0.26 0.02 0.01 -0.01 8 1 0.24 -0.01 -0.10 0.22 0.15 0.34 -0.03 -0.02 -0.06 9 6 0.18 -0.03 -0.09 -0.26 0.02 -0.26 -0.02 0.01 0.01 10 1 0.24 0.01 -0.11 -0.22 0.15 -0.34 0.03 -0.02 0.06 11 1 0.12 -0.01 0.10 -0.07 0.03 0.01 0.03 0.03 -0.07 12 1 0.12 0.01 0.10 0.07 0.03 -0.01 -0.03 0.03 0.07 13 6 -0.04 0.00 0.03 0.03 0.10 -0.04 -0.03 -0.12 0.14 14 1 -0.08 0.00 -0.08 0.07 0.06 0.00 -0.09 -0.06 0.06 15 1 -0.12 -0.01 0.11 0.08 0.12 -0.08 -0.12 -0.08 0.26 16 6 -0.04 0.00 0.03 -0.03 0.10 0.04 0.03 -0.12 -0.14 17 1 -0.08 0.00 -0.08 -0.06 0.06 0.00 0.09 -0.06 -0.06 18 1 -0.12 0.01 0.11 -0.08 0.12 0.08 0.12 -0.08 -0.26 19 6 0.07 -0.02 -0.10 0.13 -0.07 0.11 0.01 -0.01 -0.02 20 6 0.07 0.02 -0.10 -0.13 -0.07 -0.11 -0.01 -0.01 0.02 21 8 0.21 0.00 -0.24 0.00 -0.05 0.00 0.00 -0.01 0.00 22 8 -0.26 -0.23 0.26 0.03 -0.05 -0.13 0.01 -0.01 0.00 23 8 -0.26 0.23 0.26 -0.03 -0.05 0.13 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1830 592.3678 601.3663 Red. masses -- 3.5226 6.2090 4.8692 Frc consts -- 0.6490 1.2837 1.0375 IR Inten -- 0.1521 0.1999 10.0603 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.21 -0.15 0.03 0.18 -0.02 0.04 -0.07 2 6 -0.13 -0.05 0.02 -0.01 0.33 -0.02 0.05 0.02 0.01 3 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 -0.05 0.02 -0.01 4 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 0.02 0.04 0.07 5 1 0.21 0.04 0.39 -0.04 -0.22 0.08 -0.10 0.00 -0.16 6 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 0.10 0.00 0.16 7 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 0.21 -0.12 -0.04 8 1 0.04 -0.16 -0.13 0.07 0.02 0.09 0.40 -0.33 -0.13 9 6 0.00 -0.06 0.06 0.05 0.02 0.04 -0.21 -0.12 0.04 10 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 -0.40 -0.32 0.13 11 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 0.04 0.01 0.00 12 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 -0.04 0.01 0.00 13 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 -0.01 -0.02 0.01 14 1 -0.06 0.12 -0.27 0.10 0.04 0.03 0.03 -0.03 0.10 15 1 -0.17 0.07 0.09 0.14 0.12 -0.20 0.07 -0.01 -0.06 16 6 -0.01 0.11 0.08 0.06 0.06 -0.20 0.01 -0.03 -0.01 17 1 0.06 0.12 0.28 0.10 -0.04 0.03 -0.03 -0.03 -0.10 18 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 -0.07 -0.01 0.06 19 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 0.15 0.11 -0.10 20 6 0.03 0.04 0.06 0.06 0.07 0.05 -0.15 0.11 0.10 21 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 0.13 0.00 22 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 -0.14 -0.06 0.12 23 8 0.04 0.00 -0.06 0.00 0.09 -0.02 0.14 -0.06 -0.12 16 17 18 A A A Frequencies -- 627.5790 708.6853 732.6069 Red. masses -- 9.6943 7.9188 5.8805 Frc consts -- 2.2496 2.3432 1.8595 IR Inten -- 3.0325 26.6821 5.3729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 2 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 0.04 0.01 3 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 4 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 5 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 6 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 7 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.07 8 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 0.30 0.01 0.16 9 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 10 1 0.25 0.22 -0.07 0.01 0.28 0.26 0.30 -0.01 0.16 11 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 0.22 -0.08 0.15 12 1 0.13 0.14 0.05 0.15 0.04 0.08 0.22 0.08 0.15 13 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.03 0.01 -0.02 14 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 15 1 0.00 0.03 -0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 16 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 17 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 18 1 0.01 -0.03 -0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 19 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.29 -0.07 -0.28 20 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.28 0.07 -0.28 21 8 0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 0.19 22 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 23 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 19 20 21 A A A Frequencies -- 744.2995 764.9802 827.1771 Red. masses -- 1.1992 7.0371 1.3154 Frc consts -- 0.3914 2.4263 0.5303 IR Inten -- 54.3653 5.7063 9.2446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 -0.04 -0.03 0.03 -0.01 0.00 0.00 2 6 0.00 0.02 0.00 -0.03 0.03 -0.01 0.01 -0.06 0.03 3 6 0.00 -0.02 0.00 0.03 0.03 0.01 0.01 0.06 0.03 4 6 -0.05 0.01 -0.05 0.04 -0.03 -0.03 -0.01 0.00 0.00 5 1 0.37 0.07 0.30 0.06 0.02 0.13 0.01 0.07 0.07 6 1 0.37 -0.07 0.30 -0.06 0.02 -0.13 0.01 -0.07 0.07 7 6 -0.01 0.01 -0.02 -0.12 0.03 -0.18 -0.02 -0.02 0.01 8 1 -0.19 -0.01 -0.10 -0.30 0.07 -0.23 0.33 0.08 0.22 9 6 -0.01 -0.01 -0.02 0.12 0.03 0.18 -0.02 0.02 0.01 10 1 -0.19 0.01 -0.10 0.30 0.07 0.23 0.32 -0.08 0.22 11 1 0.38 -0.09 0.23 -0.14 0.05 -0.05 0.02 0.06 0.08 12 1 0.38 0.09 0.23 0.14 0.05 0.05 0.02 -0.06 0.08 13 6 -0.01 0.01 0.02 0.04 -0.01 0.02 -0.05 0.04 -0.06 14 1 0.02 -0.01 0.07 -0.01 -0.02 -0.14 0.15 -0.21 0.20 15 1 0.04 0.01 -0.03 -0.05 0.00 0.12 0.24 0.28 -0.25 16 6 -0.01 -0.01 0.02 -0.04 -0.01 -0.02 -0.05 -0.04 -0.06 17 1 0.02 0.01 0.07 0.01 -0.02 0.14 0.15 0.21 0.20 18 1 0.04 -0.01 -0.03 0.05 0.00 -0.12 0.24 -0.28 -0.25 19 6 0.03 0.00 0.03 0.36 0.04 0.26 0.01 0.00 0.01 20 6 0.03 0.00 0.03 -0.36 0.04 -0.27 0.01 0.00 0.01 21 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 -0.01 -0.07 -0.05 -0.07 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.07 -0.05 0.08 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1830 838.6262 873.7507 Red. masses -- 2.4868 1.6060 1.4841 Frc consts -- 1.0294 0.6655 0.6675 IR Inten -- 0.5346 0.6109 8.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.05 0.09 0.04 0.02 0.02 -0.01 0.04 2 6 -0.03 -0.09 0.05 0.02 -0.08 0.01 0.01 -0.02 0.04 3 6 -0.03 0.10 0.06 -0.02 -0.08 -0.01 0.01 0.02 0.04 4 6 -0.04 0.00 0.05 -0.10 0.04 -0.01 0.02 0.01 0.04 5 1 -0.01 0.04 0.12 -0.16 -0.01 -0.19 -0.28 -0.04 -0.19 6 1 -0.03 -0.04 0.09 0.16 -0.01 0.20 -0.28 0.04 -0.19 7 6 -0.01 0.00 0.00 -0.04 0.03 -0.03 0.07 0.02 -0.04 8 1 0.04 0.03 0.04 0.10 0.09 0.07 -0.36 -0.10 -0.31 9 6 -0.01 0.00 -0.01 0.04 0.03 0.03 0.07 -0.02 -0.04 10 1 0.05 -0.04 0.05 -0.10 0.08 -0.07 -0.35 0.10 -0.30 11 1 -0.04 0.09 0.25 0.50 -0.17 0.27 0.17 -0.01 0.16 12 1 0.02 -0.07 0.28 -0.50 -0.17 -0.25 0.17 0.01 0.15 13 6 0.10 0.15 -0.12 -0.03 0.03 -0.05 -0.02 0.03 -0.05 14 1 -0.08 0.42 -0.32 0.02 0.04 0.09 0.08 -0.10 0.08 15 1 -0.19 -0.13 0.05 0.06 0.03 -0.14 0.11 0.18 -0.12 16 6 0.10 -0.16 -0.12 0.03 0.02 0.04 -0.02 -0.03 -0.05 17 1 -0.08 -0.43 -0.31 -0.03 0.01 -0.11 0.08 0.10 0.08 18 1 -0.18 0.12 0.03 -0.08 0.04 0.15 0.11 -0.18 -0.12 19 6 0.02 0.00 0.02 0.04 0.02 0.00 -0.03 0.01 -0.02 20 6 0.02 0.00 0.02 -0.04 0.02 0.00 -0.03 -0.01 -0.02 21 8 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 0.06 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 25 26 27 A A A Frequencies -- 893.1446 897.7329 910.4704 Red. masses -- 3.7211 3.8615 2.7015 Frc consts -- 1.7489 1.8336 1.3194 IR Inten -- 2.8288 102.0633 17.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 2 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 3 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 4 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 5 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 6 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 7 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 8 1 -0.54 -0.22 -0.10 -0.45 0.00 -0.18 0.16 0.18 0.23 9 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 10 1 -0.53 0.22 -0.10 0.47 -0.01 0.19 -0.16 0.18 -0.23 11 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 12 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 13 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 14 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 15 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 16 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 17 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 18 1 0.05 -0.11 -0.04 -0.08 -0.09 0.24 0.06 0.16 -0.24 19 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 20 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 21 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.18 0.00 22 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0440 981.1315 985.6645 Red. masses -- 1.4993 1.7819 1.3184 Frc consts -- 0.8091 1.0106 0.7547 IR Inten -- 2.9348 8.9287 1.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 2 6 0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 3 6 -0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 4 6 -0.01 0.03 -0.01 0.04 0.04 0.13 0.01 0.04 0.05 5 1 -0.12 0.11 -0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 6 1 0.12 0.11 0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 7 6 0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 8 1 -0.41 -0.22 -0.38 0.05 0.04 0.04 0.12 0.17 0.17 9 6 -0.08 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 10 1 0.42 -0.22 0.38 -0.05 0.04 -0.04 0.12 -0.17 0.18 11 1 -0.06 -0.06 -0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 12 1 0.05 -0.06 0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 13 6 -0.04 0.02 0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 14 1 -0.01 0.11 0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 15 1 0.04 0.10 -0.03 0.04 0.06 -0.12 -0.01 -0.18 -0.03 16 6 0.04 0.02 -0.02 0.01 0.03 0.07 0.01 0.05 0.01 17 1 0.01 0.11 -0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 18 1 -0.04 0.10 0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 19 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 20 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 21 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5684 1026.6433 1054.1463 Red. masses -- 1.6775 2.5312 1.8296 Frc consts -- 1.0355 1.5719 1.1979 IR Inten -- 3.3627 5.1299 5.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 2 6 0.04 0.08 0.04 -0.06 0.13 -0.03 0.08 -0.02 0.06 3 6 -0.04 0.08 -0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 4 6 0.08 -0.06 -0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 5 1 0.19 0.03 0.29 -0.07 0.04 -0.24 0.05 0.00 -0.03 6 1 -0.19 0.03 -0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 7 6 0.03 0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 8 1 -0.08 -0.06 -0.10 0.05 0.17 0.14 -0.20 -0.03 -0.07 9 6 -0.03 0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 10 1 0.08 -0.06 0.10 0.05 -0.18 0.14 0.20 -0.03 0.07 11 1 0.47 -0.01 0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 12 1 -0.47 -0.02 -0.29 -0.04 0.17 0.32 -0.21 -0.07 -0.11 13 6 -0.05 -0.03 0.07 -0.04 0.14 0.06 0.15 0.01 0.01 14 1 -0.03 -0.02 0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 15 1 0.04 -0.03 -0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 16 6 0.05 -0.03 -0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 17 1 0.03 -0.02 -0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 18 1 -0.04 -0.03 0.02 0.00 -0.14 0.02 0.22 -0.06 -0.36 19 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 20 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 21 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8461 1074.9155 1114.3551 Red. masses -- 1.2654 2.3388 1.7271 Frc consts -- 0.8517 1.5921 1.2636 IR Inten -- 9.0268 17.8887 0.9158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.10 -0.03 2 6 0.01 0.00 0.03 0.01 0.00 0.01 -0.05 0.01 0.06 3 6 0.01 0.00 0.03 -0.01 0.00 -0.01 -0.05 -0.01 0.06 4 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.05 -0.10 -0.03 5 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 -0.14 0.44 0.07 6 1 0.04 0.02 0.03 -0.01 -0.02 0.04 -0.14 -0.44 0.07 7 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 8 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 0.01 -0.02 -0.01 9 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 10 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 0.01 0.02 -0.01 11 1 -0.13 0.03 -0.03 0.03 -0.01 -0.02 -0.08 -0.04 0.35 12 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 -0.08 0.04 0.35 13 6 0.01 -0.02 -0.02 0.03 0.00 0.00 0.02 -0.11 -0.05 14 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 0.01 -0.15 -0.12 15 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 0.01 -0.27 -0.11 16 6 0.01 0.02 -0.02 -0.03 0.00 0.00 0.02 0.11 -0.05 17 1 0.02 0.09 -0.06 0.01 0.04 0.08 0.01 0.15 -0.12 18 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 0.01 0.27 -0.11 19 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 20 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 21 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4467 1186.6310 1233.3369 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6779 2.1364 7.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 4 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 -0.16 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 6 1 0.17 0.36 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 8 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 10 1 -0.01 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 11 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 12 1 0.28 -0.05 -0.46 0.17 -0.02 -0.36 0.12 0.03 -0.05 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 14 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 15 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 16 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 17 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 18 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.5969 1288.9806 1317.1178 Red. masses -- 7.3444 1.0896 2.0471 Frc consts -- 6.9529 1.0667 2.0923 IR Inten -- 296.2840 1.8953 7.0177 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 2 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 3 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 4 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 5 1 -0.03 0.03 -0.02 -0.02 0.04 0.00 -0.09 0.14 0.09 6 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 7 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 8 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 9 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 10 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 11 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 12 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 13 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 14 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 15 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 16 6 0.02 0.03 -0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 17 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 18 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.27 -0.19 19 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.04 20 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 21 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3368 1369.9487 1405.9313 Red. masses -- 1.7266 1.3203 1.5945 Frc consts -- 1.8331 1.4599 1.8569 IR Inten -- 1.3363 1.0257 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 0.02 -0.01 0.06 0.00 2 6 0.01 0.00 0.00 -0.02 0.01 0.03 -0.04 -0.04 0.09 3 6 -0.01 0.00 0.00 0.02 0.01 -0.03 0.04 -0.04 -0.09 4 6 -0.01 0.00 0.00 0.02 0.03 -0.02 0.01 0.06 0.00 5 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 0.20 -0.38 -0.15 6 1 0.02 0.03 0.00 -0.11 -0.24 0.09 -0.20 -0.38 0.15 7 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 9 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 -0.26 0.00 0.01 0.00 0.02 0.00 0.01 11 1 0.00 0.00 0.02 -0.16 0.01 0.29 -0.20 -0.05 0.30 12 1 0.00 0.00 -0.02 0.16 0.01 -0.29 0.20 -0.05 -0.30 13 6 0.00 0.00 0.00 0.01 -0.08 -0.06 -0.03 0.05 0.09 14 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 0.01 -0.24 -0.14 15 1 -0.01 0.03 0.02 -0.04 0.30 0.18 0.05 -0.19 -0.11 16 6 0.00 0.00 0.00 -0.01 -0.08 0.06 0.03 0.05 -0.09 17 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 -0.01 -0.24 0.14 18 1 0.01 0.03 -0.02 0.04 0.30 -0.18 -0.05 -0.19 0.11 19 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2682 1479.2609 1523.9838 Red. masses -- 2.9876 1.9505 1.1303 Frc consts -- 3.6009 2.5147 1.5467 IR Inten -- 19.7276 3.0428 8.9365 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 2 6 -0.01 0.06 0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 3 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 4 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 5 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 6 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 7 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 8 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 9 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 10 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 11 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 -0.02 0.01 0.03 12 1 0.03 0.03 -0.27 0.30 0.01 -0.44 0.02 0.01 -0.03 13 6 -0.01 0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 14 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 -0.25 0.22 -0.38 15 1 0.02 -0.24 -0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 16 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 17 1 0.06 0.20 -0.13 0.05 0.15 -0.14 0.25 0.22 0.38 18 1 0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 19 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6821 1557.5695 1589.3558 Red. masses -- 1.8633 1.6756 3.1800 Frc consts -- 2.5891 2.3950 4.7328 IR Inten -- 8.6012 0.7827 10.4965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 2 6 0.02 -0.05 -0.02 0.02 -0.05 -0.03 0.13 -0.07 -0.15 3 6 0.02 0.05 -0.02 0.03 0.05 -0.03 -0.13 -0.07 0.15 4 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 5 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 6 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 7 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 8 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 9 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 10 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 11 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 12 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 13 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 14 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 15 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 16 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 17 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 18 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9125 1905.2588 3035.3166 Red. masses -- 12.7125 12.5294 1.0748 Frc consts -- 25.5489 26.7970 5.8341 IR Inten -- 555.1423 253.6668 11.6339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.05 -0.03 0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 -0.04 0.11 0.05 -0.06 0.12 0.03 0.00 0.00 0.00 9 6 -0.03 -0.05 0.03 0.03 0.04 -0.02 0.00 0.00 0.00 10 1 0.04 0.11 -0.05 -0.06 -0.12 0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 14 1 0.01 0.02 0.03 0.01 -0.03 -0.02 0.11 0.04 -0.02 15 1 -0.02 -0.01 0.02 0.01 -0.02 -0.01 -0.48 0.22 -0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 17 1 -0.01 0.02 -0.03 0.01 0.03 -0.02 -0.11 0.04 0.02 18 1 0.02 0.00 -0.02 0.01 0.02 -0.01 0.48 0.22 0.45 19 6 -0.23 0.50 0.17 -0.21 0.53 0.15 0.00 0.00 0.00 20 6 0.23 0.50 -0.17 -0.21 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 22 8 0.13 -0.34 -0.09 0.12 -0.32 -0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 0.09 0.12 0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4778 3102.2723 3115.5513 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8783 6.1825 6.2506 IR Inten -- 28.7380 3.3886 9.6804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 14 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 15 1 0.48 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 16 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 17 1 -0.17 0.06 0.04 -0.61 0.25 0.21 0.60 -0.25 -0.21 18 1 0.47 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.6861 3184.7711 3195.2373 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4396 6.5046 6.5728 IR Inten -- 1.0216 7.2356 15.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 5 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 0.14 0.14 -0.21 6 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 -0.15 0.14 0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.03 0.29 0.03 0.06 0.50 0.05 0.08 0.63 0.06 12 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 -0.08 0.63 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3201.7468 3266.1781 3279.3028 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6269 6.8491 6.9619 IR Inten -- 13.3644 1.4655 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.03 0.05 0.02 0.04 -0.05 8 1 0.00 0.00 0.00 0.20 0.41 -0.53 -0.20 -0.42 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 -0.20 0.42 0.53 -0.20 0.42 0.53 11 1 0.06 0.48 0.05 0.00 0.01 0.00 0.00 0.01 0.00 12 1 0.06 -0.48 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.171002104.181152731.75542 X 1.00000 -0.00001 0.00014 Y 0.00001 1.00000 0.00000 Z -0.00014 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19585 0.85769 0.66065 1 imaginary frequencies ignored. Zero-point vibrational energy 475998.0 (Joules/Mol) 113.76626 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.56 157.01 195.26 232.52 261.32 (Kelvin) 321.44 342.36 524.05 585.40 596.10 759.62 804.54 852.28 865.23 902.95 1019.64 1054.06 1070.88 1100.63 1190.12 1205.96 1206.59 1257.13 1285.03 1291.64 1309.96 1376.97 1411.63 1418.15 1472.68 1477.11 1516.68 1537.83 1546.56 1603.31 1699.84 1707.30 1774.49 1823.79 1854.55 1895.04 1931.32 1971.05 2022.82 2057.83 2128.32 2192.67 2209.50 2240.99 2286.73 2657.29 2741.24 4367.14 4391.83 4463.47 4482.58 4566.22 4582.17 4597.23 4606.59 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192593 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486718 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.071 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.093 Vibration 1 0.596 1.976 4.694 Vibration 2 0.606 1.942 3.284 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192060D-66 -66.716563 -153.620564 Total V=0 0.472699D+17 16.674585 38.394650 Vib (Bot) 0.195049D-80 -80.709857 -185.841314 Vib (Bot) 1 0.388375D+01 0.589251 1.356801 Vib (Bot) 2 0.187718D+01 0.273507 0.629773 Vib (Bot) 3 0.150002D+01 0.176098 0.405482 Vib (Bot) 4 0.125033D+01 0.097026 0.223410 Vib (Bot) 5 0.110523D+01 0.043451 0.100050 Vib (Bot) 6 0.884090D+00 -0.053504 -0.123197 Vib (Bot) 7 0.824803D+00 -0.083650 -0.192611 Vib (Bot) 8 0.501799D+00 -0.299470 -0.689556 Vib (Bot) 9 0.435849D+00 -0.360664 -0.830460 Vib (Bot) 10 0.425644D+00 -0.370953 -0.854151 Vib (Bot) 11 0.303490D+00 -0.517855 -1.192405 Vib (Bot) 12 0.278167D+00 -0.555695 -1.279535 Vib (Bot) 13 0.254049D+00 -0.595082 -1.370227 Vib (Bot) 14 0.247952D+00 -0.605633 -1.394521 Vib (V=0) 0.480055D+03 2.681291 6.173900 Vib (V=0) 1 0.441580D+01 0.645010 1.485189 Vib (V=0) 2 0.244263D+01 0.387858 0.893076 Vib (V=0) 3 0.208116D+01 0.318306 0.732926 Vib (V=0) 4 0.184660D+01 0.266373 0.613346 Vib (V=0) 5 0.171306D+01 0.233774 0.538284 Vib (V=0) 6 0.151568D+01 0.180609 0.415867 Vib (V=0) 7 0.146452D+01 0.165696 0.381528 Vib (V=0) 8 0.120838D+01 0.082204 0.189281 Vib (V=0) 9 0.116330D+01 0.065691 0.151259 Vib (V=0) 10 0.115664D+01 0.063197 0.145517 Vib (V=0) 11 0.108490D+01 0.035389 0.081487 Vib (V=0) 12 0.107217D+01 0.030263 0.069683 Vib (V=0) 13 0.106084D+01 0.025650 0.059061 Vib (V=0) 14 0.105810D+01 0.024528 0.056479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105433D+07 6.022978 13.868420 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005002 -0.000002243 0.000006165 2 6 -0.000005143 0.000001753 -0.000007918 3 6 -0.000002741 0.000003815 0.000016168 4 6 0.000005384 -0.000005680 0.000004629 5 1 0.000004416 0.000000693 -0.000000717 6 1 0.000006686 -0.000000151 -0.000002526 7 6 -0.000012323 -0.000003595 0.000025695 8 1 0.000005336 0.000002040 -0.000000818 9 6 0.000002040 -0.000001383 -0.000011196 10 1 0.000010267 -0.000002244 0.000000683 11 1 -0.000002206 -0.000001274 -0.000001371 12 1 -0.000001428 0.000000329 0.000002446 13 6 -0.000009697 -0.000001897 -0.000011072 14 1 0.000000029 0.000003203 -0.000008362 15 1 -0.000001440 0.000007882 0.000000225 16 6 -0.000000685 0.000002950 -0.000012974 17 1 -0.000001628 -0.000006835 -0.000000664 18 1 -0.000006140 -0.000003670 -0.000004305 19 6 0.000005707 0.000014043 0.000001745 20 6 0.000014746 -0.000005712 -0.000011525 21 8 -0.000002714 -0.000001176 0.000006368 22 8 0.000004958 -0.000001197 -0.000002790 23 8 -0.000008423 0.000000348 0.000012116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025695 RMS 0.000006909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020326 RMS 0.000003611 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02285 0.02598 0.02790 0.03147 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06219 0.07299 0.07360 0.08267 0.08858 Eigenvalues --- 0.09446 0.10769 0.11292 0.11882 0.11936 Eigenvalues --- 0.13452 0.14327 0.17468 0.19093 0.23431 Eigenvalues --- 0.24005 0.25081 0.25556 0.26361 0.27707 Eigenvalues --- 0.28979 0.32631 0.33005 0.33404 0.34283 Eigenvalues --- 0.34289 0.34509 0.35675 0.35820 0.35944 Eigenvalues --- 0.35994 0.37651 0.37710 0.40599 0.41696 Eigenvalues --- 0.44485 0.90756 0.91721 Eigenvalue 1 is -2.46D-02 should be greater than 0.000000 Eigenvector: R8 R4 D60 D58 D33 1 0.56509 0.56477 0.14575 -0.14560 0.13617 D3 D46 D20 D34 D6 1 -0.13613 -0.12922 0.12921 0.12456 -0.12453 Angle between quadratic step and forces= 70.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030963 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62937 -0.00001 0.00000 -0.00002 -0.00002 2.62936 R2 2.65213 0.00000 0.00000 0.00002 0.00002 2.65215 R3 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R4 4.32933 0.00000 0.00000 -0.00062 -0.00062 4.32871 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.86205 -0.00001 0.00000 -0.00001 -0.00001 2.86204 R7 2.62942 0.00000 0.00000 -0.00006 -0.00006 2.62936 R8 4.32777 0.00001 0.00000 0.00095 0.00095 4.32872 R9 2.05501 0.00000 0.00000 -0.00001 -0.00001 2.05500 R10 2.86213 -0.00002 0.00000 -0.00008 -0.00008 2.86204 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R13 2.64165 0.00000 0.00000 -0.00002 -0.00002 2.64163 R14 2.79563 0.00000 0.00000 0.00008 0.00008 2.79571 R15 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R16 2.79575 0.00000 0.00000 -0.00005 -0.00005 2.79570 R17 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R18 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R19 2.94491 0.00001 0.00000 0.00001 0.00001 2.94492 R20 2.06645 0.00000 0.00000 0.00001 0.00001 2.06646 R21 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R22 2.64601 0.00000 0.00000 -0.00007 -0.00007 2.64594 R23 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R24 2.64592 0.00000 0.00000 0.00003 0.00003 2.64595 R25 2.27171 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06958 0.00000 0.00000 -0.00003 -0.00003 2.06954 A2 2.09747 0.00000 0.00000 0.00002 0.00002 2.09749 A3 2.08824 0.00000 0.00000 0.00000 0.00000 2.08824 A4 1.65414 0.00001 0.00000 0.00022 0.00022 1.65436 A5 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A6 2.08281 0.00000 0.00000 -0.00011 -0.00011 2.08271 A7 1.71664 0.00000 0.00000 0.00005 0.00005 1.71669 A8 1.73065 -0.00001 0.00000 0.00006 0.00006 1.73071 A9 2.02656 0.00000 0.00000 -0.00004 -0.00004 2.02652 A10 1.65453 0.00000 0.00000 -0.00017 -0.00017 1.65436 A11 2.08817 0.00000 0.00000 0.00000 0.00000 2.08817 A12 2.08258 0.00000 0.00000 0.00013 0.00013 2.08271 A13 1.71665 0.00000 0.00000 0.00004 0.00004 1.71669 A14 1.73095 0.00000 0.00000 -0.00025 -0.00025 1.73070 A15 2.02648 0.00000 0.00000 0.00004 0.00004 2.02652 A16 2.06948 0.00001 0.00000 0.00007 0.00007 2.06954 A17 2.08825 0.00000 0.00000 -0.00001 -0.00001 2.08824 A18 2.09755 0.00000 0.00000 -0.00006 -0.00006 2.09749 A19 1.58850 0.00000 0.00000 0.00004 0.00004 1.58854 A20 1.86664 0.00000 0.00000 0.00023 0.00023 1.86686 A21 1.73261 0.00001 0.00000 0.00039 0.00039 1.73300 A22 2.20596 0.00000 0.00000 -0.00012 -0.00012 2.20584 A23 2.08143 0.00000 0.00000 -0.00013 -0.00013 2.08130 A24 1.87261 0.00000 0.00000 -0.00008 -0.00008 1.87253 A25 1.86710 0.00000 0.00000 -0.00023 -0.00023 1.86686 A26 1.58849 0.00000 0.00000 0.00005 0.00005 1.58854 A27 1.73319 0.00000 0.00000 -0.00018 -0.00018 1.73301 A28 2.20577 0.00000 0.00000 0.00007 0.00007 2.20584 A29 1.87246 0.00000 0.00000 0.00006 0.00006 1.87253 A30 2.08125 0.00000 0.00000 0.00004 0.00004 2.08130 A31 1.93418 -0.00001 0.00000 -0.00010 -0.00010 1.93408 A32 1.85768 0.00000 0.00000 0.00005 0.00005 1.85773 A33 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A34 1.83992 0.00000 0.00000 -0.00005 -0.00005 1.83987 A35 1.94922 0.00000 0.00000 0.00004 0.00004 1.94925 A36 1.90611 0.00000 0.00000 0.00007 0.00007 1.90618 A37 1.96954 0.00000 0.00000 0.00003 0.00003 1.96957 A38 1.93411 -0.00001 0.00000 -0.00002 -0.00002 1.93408 A39 1.85780 0.00000 0.00000 -0.00007 -0.00007 1.85773 A40 1.94923 0.00000 0.00000 0.00002 0.00002 1.94925 A41 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A42 1.83984 0.00000 0.00000 0.00003 0.00003 1.83987 A43 1.88590 0.00000 0.00000 0.00004 0.00004 1.88594 A44 2.27671 0.00000 0.00000 -0.00007 -0.00007 2.27664 A45 2.12038 0.00000 0.00000 0.00003 0.00003 2.12041 A46 1.88594 0.00000 0.00000 -0.00001 -0.00001 1.88594 A47 2.27661 0.00000 0.00000 0.00003 0.00003 2.27664 A48 2.12044 0.00000 0.00000 -0.00003 -0.00003 2.12041 A49 1.89920 0.00000 0.00000 -0.00002 -0.00002 1.89918 D1 -1.18203 0.00000 0.00000 -0.00003 -0.00003 -1.18207 D2 -2.96986 0.00000 0.00000 -0.00022 -0.00022 -2.97008 D3 0.62101 0.00000 0.00000 0.00014 0.00014 0.62116 D4 1.70720 0.00000 0.00000 -0.00010 -0.00010 1.70710 D5 -0.08063 0.00000 0.00000 -0.00028 -0.00028 -0.08091 D6 -2.77294 0.00000 0.00000 0.00008 0.00008 -2.77286 D7 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D8 2.89061 0.00000 0.00000 -0.00007 -0.00007 2.89054 D9 -2.89053 0.00000 0.00000 -0.00001 -0.00001 -2.89054 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.23122 0.00000 0.00000 -0.00033 -0.00033 -1.23155 D12 1.01567 0.00000 0.00000 -0.00038 -0.00038 1.01528 D13 2.95969 0.00000 0.00000 -0.00025 -0.00025 2.95944 D14 0.87932 0.00000 0.00000 -0.00027 -0.00027 0.87905 D15 3.12621 0.00000 0.00000 -0.00032 -0.00032 3.12589 D16 -1.21296 0.00000 0.00000 -0.00019 -0.00019 -1.21315 D17 2.94429 0.00000 0.00000 -0.00029 -0.00029 2.94400 D18 -1.09201 0.00000 0.00000 -0.00034 -0.00034 -1.09235 D19 0.85201 0.00000 0.00000 -0.00021 -0.00021 0.85180 D20 -0.58737 0.00000 0.00000 -0.00051 -0.00051 -0.58788 D21 -2.78810 0.00000 0.00000 -0.00054 -0.00054 -2.78865 D22 1.50324 0.00000 0.00000 -0.00053 -0.00053 1.50271 D23 1.17187 0.00000 0.00000 -0.00024 -0.00024 1.17163 D24 -1.02886 0.00000 0.00000 -0.00028 -0.00028 -1.02914 D25 -3.02070 0.00000 0.00000 -0.00026 -0.00026 -3.02096 D26 2.98810 0.00000 0.00000 -0.00017 -0.00017 2.98792 D27 0.78736 0.00000 0.00000 -0.00020 -0.00020 0.78716 D28 -1.20448 0.00000 0.00000 -0.00019 -0.00019 -1.20467 D29 1.18213 0.00000 0.00000 -0.00007 -0.00007 1.18206 D30 -1.70704 0.00000 0.00000 -0.00007 -0.00007 -1.70711 D31 2.97020 0.00000 0.00000 -0.00012 -0.00012 2.97008 D32 0.08104 0.00000 0.00000 -0.00013 -0.00013 0.08091 D33 -0.62146 0.00000 0.00000 0.00030 0.00030 -0.62116 D34 2.77256 0.00000 0.00000 0.00030 0.00030 2.77286 D35 -1.01494 0.00000 0.00000 -0.00033 -0.00033 -1.01527 D36 1.23186 0.00000 0.00000 -0.00029 -0.00029 1.23156 D37 -2.95917 0.00000 0.00000 -0.00026 -0.00026 -2.95942 D38 -3.12557 0.00000 0.00000 -0.00030 -0.00030 -3.12587 D39 -0.87877 0.00000 0.00000 -0.00026 -0.00026 -0.87904 D40 1.21339 0.00000 0.00000 -0.00023 -0.00023 1.21316 D41 1.09265 0.00000 0.00000 -0.00029 -0.00029 1.09236 D42 -2.94374 0.00000 0.00000 -0.00025 -0.00025 -2.94399 D43 -0.85157 0.00000 0.00000 -0.00022 -0.00022 -0.85179 D44 2.78934 0.00000 0.00000 -0.00069 -0.00069 2.78864 D45 -1.50194 0.00000 0.00000 -0.00077 -0.00077 -1.50272 D46 0.58854 0.00000 0.00000 -0.00066 -0.00066 0.58788 D47 1.02951 0.00000 0.00000 -0.00037 -0.00037 1.02914 D48 3.02141 0.00000 0.00000 -0.00045 -0.00045 3.02096 D49 -1.17129 0.00000 0.00000 -0.00034 -0.00034 -1.17163 D50 -0.78687 0.00000 0.00000 -0.00029 -0.00029 -0.78716 D51 1.20504 0.00000 0.00000 -0.00037 -0.00037 1.20467 D52 -2.98767 0.00000 0.00000 -0.00026 -0.00026 -2.98793 D53 -0.00042 0.00000 0.00000 0.00041 0.00041 -0.00001 D54 -1.82172 0.00000 0.00000 0.00050 0.00050 -1.82122 D55 1.84589 0.00000 0.00000 0.00014 0.00014 1.84603 D56 1.82061 0.00000 0.00000 0.00060 0.00060 1.82121 D57 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D58 -2.61627 0.00000 0.00000 0.00033 0.00033 -2.61594 D59 -1.84594 0.00000 0.00000 -0.00009 -0.00009 -1.84603 D60 2.61594 -0.00001 0.00000 0.00000 0.00000 2.61594 D61 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D62 -1.86518 0.00000 0.00000 -0.00005 -0.00005 -1.86523 D63 1.25472 0.00000 0.00000 0.00008 0.00008 1.25480 D64 2.73497 0.00000 0.00000 -0.00029 -0.00029 2.73467 D65 -0.42832 0.00000 0.00000 -0.00017 -0.00017 -0.42849 D66 0.07411 0.00001 0.00000 0.00033 0.00033 0.07444 D67 -3.08918 0.00001 0.00000 0.00046 0.00046 -3.08872 D68 1.86527 0.00000 0.00000 -0.00004 -0.00004 1.86523 D69 -1.25497 0.00000 0.00000 0.00017 0.00017 -1.25479 D70 -0.07471 0.00000 0.00000 0.00027 0.00027 -0.07444 D71 3.08824 0.00001 0.00000 0.00048 0.00048 3.08872 D72 -2.73460 0.00000 0.00000 -0.00007 -0.00007 -2.73467 D73 0.42835 0.00001 0.00000 0.00014 0.00014 0.42849 D74 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D75 2.19188 0.00000 0.00000 0.00073 0.00073 2.19261 D76 -2.06323 0.00000 0.00000 0.00078 0.00078 -2.06245 D77 -2.19342 0.00000 0.00000 0.00082 0.00082 -2.19260 D78 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00001 D79 2.02725 0.00001 0.00000 0.00089 0.00089 2.02813 D80 2.06164 0.00000 0.00000 0.00082 0.00082 2.06246 D81 -2.02895 0.00000 0.00000 0.00083 0.00083 -2.02812 D82 -0.00088 0.00000 0.00000 0.00089 0.00089 0.00000 D83 -0.12215 0.00000 0.00000 -0.00016 -0.00016 -0.12232 D84 3.03880 0.00000 0.00000 -0.00027 -0.00027 3.03853 D85 0.12237 0.00000 0.00000 -0.00006 -0.00006 0.12231 D86 -3.03828 0.00000 0.00000 -0.00025 -0.00025 -3.03853 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-3.131692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4034 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.291 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2902 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0935 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5781 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1763 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6475 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.775 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.6433 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.3364 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3563 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.1587 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.1134 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7977 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.6433 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.323 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3568 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1762 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.1089 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5723 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6481 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1806 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.0143 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9503 -DE/DX = 0.0 ! ! A21 A(2,7,19) 99.2714 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3922 -DE/DX = 0.0 ! ! A23 A(8,7,19) 119.257 -DE/DX = 0.0 ! ! A24 A(9,7,19) 107.2927 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.9768 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0135 -DE/DX = 0.0 ! ! A27 A(3,9,20) 99.3043 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.3813 -DE/DX = 0.0 ! ! A29 A(7,9,20) 107.2843 -DE/DX = 0.0 ! ! A30 A(10,9,20) 119.247 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8202 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.4373 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8481 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.4198 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6819 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2121 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8465 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.8161 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.4441 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6826 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2152 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.4152 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.054 -DE/DX = 0.0 ! ! A44 A(7,19,22) 130.4457 -DE/DX = 0.0 ! ! A45 A(21,19,22) 121.4888 -DE/DX = 0.0 ! ! A46 A(9,20,21) 108.0566 -DE/DX = 0.0 ! ! A47 A(9,20,23) 130.4402 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4921 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8164 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7255 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1606 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.5814 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8154 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6197 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -158.8776 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0041 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6199 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.615 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5437 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.1934 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 169.5776 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3815 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1186 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -69.4972 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.6952 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.5677 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 48.8165 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6539 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.7466 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.1293 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.1433 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -58.9494 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.0735 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.2052 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1125 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.0116 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7308 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8062 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.1801 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6431 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.6072 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8558 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.1519 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5802 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -169.5477 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.0822 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3501 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 69.522 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.6042 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6637 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -48.7916 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.8172 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.055 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.7209 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.9863 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.1142 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.11 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.0844 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.0435 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.1807 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0239 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.3769 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 105.7614 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.3135 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0395 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -149.9012 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -105.7648 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 149.8821 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0205 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -106.867 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 71.89 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 156.702 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -24.541 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 4.246 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) -176.997 -DE/DX = 0.0 ! ! D68 D(3,9,20,21) 106.8719 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -71.9043 -DE/DX = 0.0 ! ! D70 D(7,9,20,21) -4.2805 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 176.9433 -DE/DX = 0.0 ! ! D72 D(10,9,20,21) -156.6812 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 24.5427 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.041 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 125.5855 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.2147 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -125.6738 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0473 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.1526 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.123 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2505 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0506 -DE/DX = 0.0 ! ! D83 D(7,19,21,20) -6.9987 -DE/DX = 0.0 ! ! D84 D(22,19,21,20) 174.1106 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) 7.0116 -DE/DX = 0.0 ! ! D86 D(23,20,21,19) -174.0808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP74|Freq|RB3LYP|6-31G(d)|C10H10O3|ML4111| 20-Mar-2014|0||# freq=modredundant b3lyp/6-31g(d) geom=connectivity||e xo_freqfrozen2||0,1|C,-2.332918,-0.70182,-0.701148|C,-1.410476,-1.3672 19,0.10032|C,-1.410312,1.367291,0.099623|C,-2.332897,0.701629,-0.70150 1|H,-2.870249,-1.240054,-1.47876|H,-2.870218,1.239497,-1.47937|C,0.413 949,-0.698841,-1.113494|H,0.126611,-1.339508,-1.934246|C,0.413825,0.69 9058,-1.113151|H,0.126897,1.339918,-1.933909|H,-1.284248,2.442376,-0.0 04676|H,-1.284291,-2.442312,-0.003722|C,-1.035005,0.779509,1.444087|H, -0.0805,1.183844,1.792263|H,-1.783973,1.140688,2.161048|C,-1.034553,-0 .778872,1.444319|H,-0.079536,-1.18256,1.791824|H,-1.782666,-1.140329,2 .162037|C,1.486148,-1.138723,-0.194|C,1.486372,1.138491,-0.193742|O,2. 035918,-0.000207,0.407764|O,1.876508,-2.242875,0.077319|O,1.877245,2.2 42509,0.077371||Version=EM64W-G09RevD.01|State=1-A|HF=-612.6793109|RMS D=2.737e-009|RMSF=6.909e-006|ZeroPoint=0.1812981|Thermal=0.191649|Dipo le=-2.0871352,0.0002437,-0.641877|DipoleDeriv=-0.0583984,-0.043249,0.0 842274,-0.1831773,-0.0574033,0.1424662,0.2609716,0.2930562,-0.0899133, -0.1519227,-0.0550215,0.0338004,0.0211874,0.1289003,-0.0014637,-0.2138 531,-0.171808,0.2430581,-0.152425,0.0548204,0.0337533,-0.0214835,0.129 0089,0.0015946,-0.2138871,0.1717344,0.2427501,-0.0586838,0.0434421,0.0 843914,0.1836188,-0.0573718,-0.1425359,0.2609425,-0.2929919,-0.089672, 0.0743291,-0.0087574,-0.0694209,-0.0434737,0.0293854,-0.0454503,-0.130 4324,-0.0793589,-0.0078698,0.0743719,0.0087098,-0.069445,0.0433846,0.0 294569,0.0454186,-0.1304388,0.0793417,-0.0079336,-0.2955804,0.2898747, -0.0891442,0.4897552,-0.0434334,0.0076498,-0.2622121,0.1995869,-0.0510 58,0.0102276,-0.0320208,0.0003762,0.016077,0.0269964,-0.0373977,-0.020 9713,-0.0171709,0.0221632,-0.2944225,-0.2897235,-0.0896194,-0.489495,- 0.043213,-0.0076883,-0.2622503,-0.1996551,-0.0509423,0.0100083,0.03192 88,0.0004824,-0.0161385,0.0269706,0.0374586,-0.0208652,0.0172502,0.022 0928,0.0586054,0.016513,-0.0057214,0.0016673,-0.0644599,0.0168732,0.00 57983,-0.0013067,0.017695,0.0585371,-0.0164791,-0.005713,-0.0016718,-0 .0643881,-0.0168442,0.0058325,0.0013,0.0177084,0.1491887,0.0440058,0.0 158071,-0.0092928,-0.0130849,0.0259325,-0.0359,0.0092359,0.0071516,-0. 0202117,-0.0660619,-0.0854462,-0.0342658,0.0153652,-0.0038409,-0.01641 42,-0.0010051,0.0423376,-0.0089712,0.0527301,0.0760121,0.019162,0.0435 349,0.0010321,0.0702636,-0.0790673,-0.0685392,0.1489611,-0.0438229,0.0 157767,0.0092665,-0.0131014,-0.0258521,-0.0359901,-0.0091211,0.0068652 ,-0.0202316,0.0659798,-0.0854358,0.0342553,0.0154293,0.0036726,-0.0163 686,0.0009409,0.042477,-0.0087131,-0.0526808,0.0759623,-0.0191176,0.04 35342,-0.0010043,0.070313,0.0790761,-0.068658,1.1793733,-0.1785016,0.1 996689,-0.4386295,1.6649719,0.0211757,0.8081796,-0.1265864,0.4465766,1 .1789264,0.1786167,0.1998127,0.4388019,1.6648045,-0.0211824,0.8073047, 0.126499,0.446632,-0.581317,-0.0000955,-0.2254772,-0.0005096,-1.276851 5,0.0000388,-0.4012934,-0.0000735,-0.3960534,-0.6457655,0.2982827,-0.0 472926,0.4529449,-1.0926634,0.0272907,-0.2644525,0.2039154,-0.3634322, -0.6458859,-0.2984899,-0.0473554,-0.4528656,-1.0923876,-0.0273436,-0.2 642767,-0.2037918,-0.3634358|Polar=125.1894011,-0.0017198,122.7488625, 4.4131729,-0.0045251,86.8673772|PG=C01 [X(C10H10O3)]|NImag=1||0.394941 94,-0.00865601,0.65774142,0.28078671,0.04967153,0.47631328,-0.17118226 ,0.04117283,-0.11804349,0.26424530,0.10089371,-0.16861550,0.07472072,- 0.14167190,0.67345442,-0.13853875,0.06247929,-0.18627943,0.20925775,-0 .00186881,0.45059760,0.02043341,-0.06773618,0.02036809,-0.04682973,0.0 0370812,-0.00466765,0.26410801,-0.02032111,-0.03421203,-0.01935516,-0. 00371113,-0.00539295,-0.00444123,0.14176289,0.67345029,0.00455812,-0.0 1863504,0.00937614,-0.00465596,0.00444719,-0.00419525,0.20912600,0.001 80744,0.45059115,-0.07887777,0.01897481,-0.03609086,0.02042743,0.02031 623,0.00454753,-0.17117192,-0.10094330,-0.13849207,0.39496499,-0.01901 507,-0.31835021,-0.03320830,0.06772671,-0.03420214,0.01865840,-0.04118 876,-0.16865050,-0.06246882,0.00879776,0.65766742,-0.03607767,0.033315 84,-0.10571744,0.02032591,0.01937223,0.00936181,-0.11799597,-0.0747078 5,-0.18619075,0.28076596,-0.04979131,0.47635725,-0.11550717,-0.0608520 7,-0.10726090,-0.00207912,-0.01191994,-0.01776664,0.00601976,0.0009517 9,-0.00306939,0.00364638,-0.00242711,0.00154443,0.11231482,-0.06382968 ,-0.12596285,-0.10131125,0.00756391,0.01096962,0.01435432,0.00168581,- 0.00574117,0.00129535,-0.01735920,-0.01171631,-0.02409876,0.07056587,0 .13169677,-0.10994651,-0.10536913,-0.19059729,-0.00960535,-0.00926341, -0.01031431,-0.00332324,-0.00009743,0.00305973,0.00017335,0.00504083,0 .00285271,0.12224090,0.10817395,0.19691454,0.00364886,0.00242653,0.001 54435,0.00601693,-0.00095499,-0.00306927,-0.00207335,0.01191175,-0.017 77750,-0.11550478,0.06080301,-0.10729116,-0.00210806,-0.00004714,0.002 07649,0.11231114,0.01735655,-0.01170666,0.02410617,-0.00168724,-0.0057 4105,-0.00129100,-0.00756459,0.01096743,-0.01436063,0.06377524,-0.1258 6661,0.10128307,0.00004829,0.00123630,-0.00041704,-0.07050680,0.131593 75,0.00016326,-0.00503432,0.00284380,-0.00332105,0.00010249,0.00306129 ,-0.00959955,0.00925306,-0.01030389,-0.10998278,0.10534349,-0.19069918 ,0.00207702,0.00041631,-0.00055704,0.12227667,-0.10814960,0.19701724,- 0.02870356,0.03429032,-0.01042753,0.05449133,0.00776091,-0.01579228,0. 01063716,0.00267385,-0.00071798,-0.01519519,-0.01808043,-0.00349250,-0 .00153485,-0.00001040,0.00096745,-0.00019786,-0.00051402,0.00045706,0. 26478938,-0.02172812,0.03449792,-0.01672289,0.05266090,-0.01075767,-0. 00610708,0.05391235,-0.00434552,-0.00286819,-0.01468658,-0.03869307,-0 .01751244,-0.00195996,0.00026883,0.00159212,-0.00214778,-0.00022216,0. 00155076,-0.01731032,0.66602247,0.01352445,-0.01778138,0.00621167,-0.0 3362884,-0.00639895,-0.00525606,-0.01938581,-0.00456122,-0.00184965,0. 00424925,0.01852129,0.00969972,0.00080011,-0.00040436,-0.00084394,0.00 110228,0.00004674,-0.00071387,0.23697729,0.16714623,0.46455288,0.00143 396,-0.00476024,0.00514270,-0.01108098,0.00269870,0.00739660,-0.004187 10,0.00116380,0.00040678,0.00211618,0.00354635,0.00074050,0.00008882,- 0.00003380,-0.00043496,0.00011419,0.00011722,-0.00011604,-0.05048164,- 0.03521528,-0.07569724,0.06320078,0.00073722,-0.00063433,0.00081115,-0 .00180864,0.00122876,0.00226077,-0.00145767,-0.00046319,0.00016837,0.0 0021321,0.00065592,0.00020588,0.00011999,0.00017141,-0.00009211,0.0000 8637,-0.00002937,-0.00002530,-0.04424480,-0.16003617,-0.13983040,0.051 93271,0.16305391,-0.00216128,0.00387656,-0.00083745,0.00634142,-0.0014 6461,-0.00434701,0.00269807,0.00003307,-0.00003530,-0.00145067,-0.0029 1744,-0.00058529,0.00012070,0.00002392,0.00010329,-0.00011232,0.000003 81,0.00006674,-0.08282446,-0.14574859,-0.22499439,0.07833773,0.1484846 1,0.22922260,-0.01519684,0.01810626,-0.00351680,0.01066857,-0.00266203 ,-0.00071722,0.05457260,-0.00778473,-0.01579615,-0.02874180,-0.0343162 9,-0.01042384,-0.00019875,0.00051479,0.00045752,-0.00153615,0.00000984 ,0.00096902,-0.06600232,-0.03069897,-0.01533185,0.00405275,-0.00995196 ,0.00174017,0.26467720,0.01468143,-0.03868508,0.01752723,-0.05385905,- 0.00433987,0.00286036,-0.05274223,-0.01077804,0.00612785,0.02173740,0. 03451368,0.01671894,0.00214733,-0.00022299,-0.00155023,0.00196137,0.00 026804,-0.00159343,0.03069367,-0.33825305,-0.01985989,-0.00417883,-0.0 0889068,0.00730108,0.01734658,0.66603899,0.00425503,-0.01852909,0.0097 1279,-0.01938970,0.00456001,-0.00185100,-0.03367557,0.00640519,-0.0052 7817,0.01353478,0.01780036,0.00621456,0.00110342,-0.00004695,-0.000714 64,0.00080159,0.00040372,-0.00084577,-0.01533519,0.01974021,-0.0985322 9,0.00060880,-0.02259381,0.00932383,0.23684983,-0.16710890,0.46447310, 0.00211763,-0.00355288,0.00074700,-0.00419304,-0.00116483,0.00040590,- 0.01110567,-0.00270325,0.00741292,0.00143927,0.00476730,0.00514370,0.0 0011462,-0.00011724,-0.00011635,0.00008932,0.00003336,-0.00043574,0.00 404612,0.00419300,0.00060004,-0.00170316,-0.00021787,0.00121671,-0.050 40662,0.03514038,-0.07559777,0.06315055,-0.00021323,0.00065727,-0.0002 0710,0.00145903,-0.00046348,-0.00016921,0.00181163,0.00123058,-0.00226 469,-0.00073853,-0.00063473,-0.00081010,-0.00008633,-0.00002933,0.0000 2535,-0.00012010,0.00017154,0.00009196,0.00994199,-0.00890556,0.022598 33,0.00021868,0.00135237,-0.00092194,0.04419121,-0.16008078,0.13985016 ,-0.05188072,0.16311515,-0.00145053,0.00292130,-0.00059008,0.00270130, -0.00003435,-0.00003450,0.00635651,0.00146708,-0.00435554,-0.00216587, -0.00388030,-0.00083560,-0.00011262,-0.00000384,0.00006699,0.00012053, -0.00002399,0.00010329,0.00174474,-0.00731271,0.00933484,0.00121542,0. 00092156,-0.00050820,-0.08273544,0.14578415,-0.22498002,0.07822653,-0. 14850794,0.22921193,0.00006537,-0.00019895,-0.00747241,-0.00068979,0.0 0160469,-0.00059996,-0.04481999,-0.03214838,-0.00836721,0.00228917,-0. 02482153,0.00268046,0.00019962,-0.00155571,0.00000590,-0.00210188,0.00 090748,0.00297769,-0.00085111,-0.00084904,0.00092656,-0.00009008,0.000 14634,-0.00002558,-0.00289898,0.00611575,0.00044639,0.00093143,-0.0000 0933,-0.00017078,0.04199989,-0.00300977,0.00080609,-0.00070785,0.00040 976,0.00036945,0.00038581,-0.03850067,-0.33426073,0.03021672,0.0006618 8,-0.00970202,0.00292677,0.00010351,-0.00046788,0.00013878,0.00063181, 0.00074000,-0.00090869,-0.00014220,-0.00026053,-0.00018054,0.00006346, 0.00000456,-0.00002370,0.00057382,-0.00089638,0.00062494,0.00002715,0. 00015843,-0.00039737,0.04050489,0.35050208,-0.00460666,-0.00197929,0.0 0180813,-0.00055902,-0.00130343,-0.00100320,-0.00699982,0.03015239,-0. 05245807,-0.00072877,-0.01833788,0.00405322,-0.00002921,-0.00074241,0. 00009021,0.00237248,-0.00019276,-0.00102259,0.00093177,0.00079799,-0.0 0070124,-0.00002342,-0.00015885,0.00010212,0.00198025,-0.00456423,-0.0 0044864,-0.00035067,-0.00021576,0.00004260,0.00810771,-0.03229609,0.05 382754,0.00229471,0.02481174,0.00267246,-0.04484148,0.03218089,-0.0083 7725,-0.00069379,-0.00160400,-0.00060157,0.00006924,0.00019996,-0.0074 7056,-0.00210228,-0.00090540,0.00297813,0.00019974,0.00155548,0.000005 15,-0.00289194,-0.00609693,0.00044201,0.00092999,0.00000993,-0.0001705 2,-0.00084855,0.00084479,0.00092548,-0.00009043,-0.00014645,-0.0000255 2,-0.00022598,0.00019947,0.00025897,0.04200093,-0.00065787,-0.00969837 ,-0.00292281,0.03852401,-0.33427938,-0.03014890,-0.00041042,0.00036973 ,-0.00038728,0.00300861,0.00080859,0.00070790,-0.00063164,0.00074051,0 .00090870,-0.00010378,-0.00046756,-0.00013828,-0.00057220,-0.00089097, -0.00062377,-0.00002736,0.00015761,0.00039702,0.00014352,-0.00026122,0 .00017953,-0.00006360,0.00000460,0.00002383,-0.00019947,0.00004078,0.0 0014092,-0.04053603,0.35052150,-0.00073742,0.01834988,0.00404884,-0.00 700513,-0.03008758,-0.05243837,-0.00055521,0.00130300,-0.00100038,-0.0 0461046,0.00197542,0.00180566,0.00237305,0.00019243,-0.00102396,-0.000 02861,0.00074265,0.00008949,0.00197697,0.00455340,-0.00044540,-0.00035 073,0.00021488,0.00004218,0.00092950,-0.00079517,-0.00070115,-0.000023 07,0.00015898,0.00010201,0.00025905,-0.00014084,0.00005407,0.00812679, 0.03222522,0.05380315,-0.00613823,0.00593361,0.00006563,0.00393271,-0. 00803415,0.00462223,-0.06984367,0.00708968,-0.03309264,-0.00886476,0.0 0158189,-0.02564223,-0.00057702,0.00022523,0.00062019,0.00181405,-0.00 320992,-0.00643686,-0.00088868,-0.00535928,0.00178125,0.00035159,0.000 07223,-0.00043000,-0.00754045,0.00341834,0.01009887,-0.00042015,0.0002 9377,0.00009709,0.00286979,-0.00131937,0.00182016,0.00094430,-0.000293 43,-0.00185300,0.58783439,0.00520237,-0.00492052,0.00209156,-0.0046167 8,-0.01616569,-0.01583533,0.00155661,-0.10842686,0.03574809,0.00207479 ,0.01876166,-0.01068710,0.00011564,-0.00028129,0.00069088,-0.00419595, -0.00098865,-0.00043400,-0.00024765,-0.00022546,0.00082154,-0.00017032 ,-0.00015049,0.00020008,0.00080427,0.00143443,-0.00267677,0.00058816,- 0.00028049,-0.00052054,0.00621874,-0.00723909,0.02892080,-0.00259415,0 .00065352,0.00118314,0.02404859,0.46020430,0.00089726,0.00352760,0.001 55236,0.00143251,-0.02984182,0.00445533,-0.04112441,0.04165883,-0.1659 6081,-0.00968250,0.00427299,-0.02144119,0.00067563,0.00035875,-0.00029 058,-0.00089708,-0.00090101,0.00143489,-0.00031587,0.00328344,-0.00064 838,-0.00033338,-0.00013197,0.00020040,0.00774422,-0.00165738,-0.01057 482,0.00055671,-0.00035099,-0.00054405,0.00073588,-0.00105335,0.000327 25,-0.00074190,-0.00132420,-0.00540034,0.00516361,0.04127021,0.4997792 3,-0.00011917,0.00085481,0.00011192,0.00062163,0.00079188,0.00019818,- 0.00389228,-0.00147599,-0.00134670,-0.00001604,0.00083799,-0.00106500, -0.00006161,-0.00005971,0.00006034,0.00016113,-0.00026368,-0.00032025, 0.00009912,-0.00036337,0.00017710,-0.00002178,0.00004694,-0.00001032,- 0.00062205,0.00016713,0.00067450,0.00008523,0.00003476,0.00005305,0.00 011136,0.00020120,-0.00034099,-0.00004173,0.00014232,0.00024915,-0.257 00891,-0.08558769,-0.07375919,0.27852502,0.00070314,-0.00097737,0.0001 3344,-0.00069508,-0.00354052,0.00202193,0.01191338,0.00633623,0.000397 29,0.00039812,0.00079305,0.00344202,0.00006460,0.00010818,-0.00011057, 0.00007448,0.00031669,0.00061634,0.00000310,0.00010277,-0.00010596,0.0 0001324,-0.00002597,0.00003391,-0.00007999,-0.00011457,-0.00018402,0.0 0006463,0.00000161,0.00011004,0.00016840,0.00032337,-0.00056970,-0.000 47901,-0.00047024,-0.00102163,-0.08558863,-0.08648004,-0.02914448,0.09 027150,0.09220772,0.00003073,0.00086966,0.00023147,0.00079425,-0.00064 488,-0.00023582,-0.02731861,-0.01271204,-0.01290079,-0.00230864,0.0041 5438,-0.00375273,-0.00001318,-0.00007413,0.00006686,-0.00055682,-0.000 95500,-0.00141407,0.00019869,-0.00115444,0.00052241,0.00014519,0.00003 911,-0.00003013,-0.00129197,0.00116360,0.00062693,0.00016891,0.0000230 8,-0.00003956,0.00091940,0.00007703,0.00075188,-0.00008247,-0.00006308 ,-0.00006564,-0.06933430,-0.02989128,-0.07282704,0.07670727,0.03049943 ,0.08278626,0.00007288,0.00107781,-0.00008465,0.00031571,-0.00065938,- 0.00044382,0.00594649,-0.00330734,-0.00590261,0.00017155,-0.00046261,- 0.00186299,0.00002155,-0.00000294,-0.00000646,-0.00042452,0.00009257,0 .00051756,-0.00020099,-0.00052454,0.00025025,0.00004914,0.00004210,-0. 00002632,0.00007848,0.00034013,-0.00013586,0.00008071,0.00003172,0.000 07253,0.00041313,-0.00018737,0.00061516,0.00007500,-0.00002891,-0.0000 0468,-0.17198878,0.05710909,0.11405009,-0.02191392,0.00886010,0.020311 36,0.18377130,-0.00105974,0.00058310,-0.00013200,0.00142665,-0.0033961 6,0.00263196,-0.00712036,0.00483781,0.00801142,-0.00077853,-0.00094674 ,0.00065693,-0.00006980,0.00005047,-0.00004582,0.00033485,-0.00008992, -0.00043658,-0.00014144,-0.00024328,0.00007886,-0.00002834,0.00008723, -0.00002308,-0.00087248,0.00006609,0.00135514,-0.00017953,0.00010538,0 .00012836,0.00013972,0.00001364,-0.00069732,0.00044547,-0.00011294,-0. 00156191,0.05421866,-0.06879670,-0.05141393,-0.00779542,0.00384364,0.0 0780816,-0.05969688,0.08287723,0.00119502,-0.00169311,0.00067275,-0.00 103515,0.00028296,-0.00032600,0.01562974,-0.00764955,-0.02701018,0.001 48006,0.00361157,0.00077938,0.00009064,0.00000595,-0.00012018,-0.00092 593,0.00018058,0.00082852,0.00020744,0.00138249,-0.00016634,-0.0001177 7,-0.00006473,0.00012982,0.00086785,0.00007109,-0.00197409,0.00041789, -0.00021520,-0.00017817,-0.00021014,0.00043577,0.00061937,0.00018198,0 .00006888,-0.00003375,0.11745367,-0.05596217,-0.15423339,-0.00653724,0 .00357604,0.00796696,-0.12546575,0.05425802,0.16946638,-0.00886011,-0. 00159275,-0.02564270,-0.06990087,-0.00712288,-0.03313729,0.00392544,0. 00800707,0.00460687,-0.00613735,-0.00593321,0.00007052,0.00182097,0.00 320582,-0.00644006,-0.00057696,-0.00022455,0.00062052,-0.00752721,-0.0 0341416,0.01007718,-0.00041820,-0.00029281,0.00009559,-0.00089499,0.00 535458,0.00178456,0.00035194,-0.00007207,-0.00043057,0.00094314,0.0002 9067,-0.00184391,0.00287411,0.00132350,0.00182711,-0.07772646,-0.00112 473,-0.00644587,0.00364607,-0.02511890,0.00039162,0.00046008,0.0202214 1,-0.00117255,0.58780410,-0.00207183,0.01875940,0.01067512,-0.00159647 ,-0.10846934,-0.03581318,0.00460521,-0.01614234,0.01584822,-0.00519937 ,-0.00491901,-0.00208868,0.00419513,-0.00098892,0.00043583,-0.00011472 ,-0.00028173,-0.00069126,-0.00080407,0.00144093,0.00267436,-0.00058785 ,-0.00028050,0.00052032,0.00025170,-0.00022890,-0.00082605,0.00016976, -0.00015047,-0.00019988,0.00259212,0.00065452,-0.00118386,-0.00622643, -0.00724868,-0.02891532,0.00118765,-0.15927970,-0.00628952,0.00164904, -0.01127596,0.00068583,-0.00271030,-0.01657297,0.00030298,-0.02400430, 0.46018144,-0.00969024,-0.00429281,-0.02142218,-0.04115076,-0.04169271 ,-0.16591524,0.00141747,0.02985174,0.00444105,0.00090468,-0.00352114,0 .00155514,-0.00090201,0.00090133,0.00143908,0.00067706,-0.00035911,-0. 00029161,0.00774504,0.00165008,-0.01057190,0.00055675,0.00035117,-0.00 054400,-0.00031230,-0.00328376,-0.00064714,-0.00033426,0.00013243,0.00 020139,-0.00074178,0.00132213,-0.00540126,0.00073789,0.00105575,0.0003 3577,-0.00646571,0.00631144,-0.07563959,0.00247114,-0.00862059,-0.0004 3942,-0.00106682,-0.01946385,0.00174702,0.00509854,-0.04123104,0.49982 329,-0.00001926,-0.00084317,-0.00106207,-0.00390812,0.00147936,-0.0013 6007,0.00062202,-0.00078711,0.00019826,-0.00011845,-0.00085410,0.00011 270,0.00016066,0.00026395,-0.00032075,-0.00006134,0.00005966,0.0000601 5,-0.00062497,-0.00016712,0.00067483,0.00008512,-0.00003475,0.00005322 ,0.00009832,0.00036382,0.00017685,-0.00002147,-0.00004711,-0.00001062, -0.00004211,-0.00014175,0.00024837,0.00011172,-0.00020132,-0.00034097, 0.00363322,-0.00163487,0.00246357,0.00155262,-0.00010579,0.00013811,0. 00068323,-0.00002825,-0.00042871,-0.25722331,0.08549281,-0.07365545,0. 27877071,-0.00040006,0.00079403,-0.00344364,-0.01192327,0.00633730,-0. 00038311,0.00070100,-0.00353122,-0.00201679,-0.00070407,-0.00098095,-0 .00013270,-0.00007366,0.00031674,-0.00061709,-0.00006472,0.00010817,0. 00011049,0.00008078,-0.00011669,0.00018450,-0.00006455,0.00000159,-0.0 0011000,-0.00000283,0.00010427,0.00010648,-0.00001290,-0.00002617,-0.0 0003408,0.00047830,-0.00046955,0.00101979,-0.00016766,0.00032244,0.000 56991,0.02513795,-0.01125756,0.00859237,0.00010444,0.00173762,0.000449 52,0.00045376,-0.00387421,0.00052660,0.08548649,-0.08637430,0.02903422 ,-0.09016873,0.09208664,-0.00230967,-0.00415469,-0.00374722,-0.0273368 2,0.01268839,-0.01289336,0.00079474,0.00064668,-0.00023563,0.00003062, -0.00086953,0.00023204,-0.00055482,0.00095379,-0.00141559,-0.00001316, 0.00007412,0.00006671,-0.00129006,-0.00116390,0.00062406,0.00016935,-0 .00002281,-0.00003964,0.00019625,0.00115388,0.00052189,0.00014544,-0.0 0003890,-0.00003009,-0.00008292,0.00006360,-0.00006612,0.00092102,-0.0 0007668,0.00075012,0.00038362,-0.00068866,-0.00044591,0.00013959,-0.00 044955,0.00131554,0.00000440,-0.00067681,-0.00012753,-0.06922802,0.029 79330,-0.07271107,0.07658402,-0.03038489,0.08268512,0.00016752,0.00045 658,-0.00185670,0.00595082,0.00331353,-0.00592787,0.00031599,0.0006632 6,-0.00044519,0.00007466,-0.00107331,-0.00008364,-0.00042608,-0.000092 27,0.00051807,0.00002201,0.00000281,-0.00000696,0.00007797,-0.00034067 ,-0.00013488,0.00008057,-0.00003164,0.00007261,-0.00020180,0.00052436, 0.00024957,0.00004942,-0.00004211,-0.00002625,0.00007565,0.00002909,-0 .00000600,0.00041417,0.00018756,0.00061514,0.00046749,0.00272624,-0.00 108240,0.00068088,-0.00045140,0.00000409,0.00245018,0.00035968,-0.0005 6339,-0.17170679,-0.05709878,0.11404914,-0.02190554,-0.00887289,0.0203 4494,0.18347533,0.00077772,-0.00095019,-0.00065901,0.00712384,0.004844 76,-0.00802576,-0.00142586,-0.00340751,-0.00263526,0.00105891,0.000583 55,0.00013161,-0.00033578,-0.00008949,0.00043722,0.00006978,0.00005050 ,0.00004584,0.00087336,0.00006414,-0.00135610,0.00017978,0.00010551,-0 .00012840,0.00014082,-0.00024312,-0.00007839,0.00002856,0.00008733,0.0 0002296,-0.00044551,-0.00011288,0.00156465,-0.00013939,0.00001444,0.00 069776,-0.02018206,-0.01657550,0.01949616,0.00002876,-0.00386446,0.000 67526,-0.00035934,0.00145283,0.00101277,-0.05421229,-0.06883320,0.0515 0105,0.00777084,0.00383982,-0.00779922,0.05967260,0.08291717,0.0014784 4,-0.00361451,0.00078076,0.01560359,0.00765169,-0.02701768,-0.00103593 ,-0.00028319,-0.00032263,0.00119560,0.00169413,0.00067135,-0.00092730, -0.00017953,0.00082826,0.00009067,-0.00000606,-0.00012014,0.00086652,- 0.00007110,-0.00196954,0.00041718,0.00021483,-0.00017781,0.00020898,-0 .00138148,-0.00016698,-0.00011773,0.00006475,0.00012992,0.00018227,-0. 00006905,-0.00003400,-0.00021068,-0.00043604,0.00062039,-0.00116679,-0 .00029779,0.00174363,-0.00042790,-0.00052333,-0.00012997,-0.00056323,- 0.00101219,0.00216626,0.11744928,0.05605638,-0.15446044,-0.00651128,-0 .00357070,0.00795844,-0.12546333,-0.05436737,0.16970714,-0.00038706,-0 .00272797,0.00128867,-0.02093451,-0.00138613,0.00600187,0.00511865,0.0 0078132,0.00093485,0.00115114,-0.00089535,-0.00180505,0.00037438,-0.00 003017,0.00000507,-0.00030234,-0.00009374,0.00019318,-0.12919431,0.032 11623,-0.07237883,-0.00377660,-0.00092542,0.00258393,-0.01069485,0.015 89257,-0.00486004,0.00275235,-0.00454573,-0.00465961,0.00008594,-0.000 14139,-0.00010057,0.00166630,0.00007802,-0.00093865,0.00016177,0.00080 620,0.00068511,-0.00006861,-0.00050339,-0.00071484,-0.00013553,-0.0000 1997,-0.00028705,0.00009694,0.00103843,0.00037328,-0.00098359,-0.00016 525,0.00129070,-0.00013799,-0.00073170,-0.00138653,0.41942539,-0.00331 539,0.00162433,-0.00029529,0.00524870,0.00205444,-0.00435911,0.0037162 5,-0.00218156,-0.00115493,-0.00149131,-0.00315874,-0.00020811,0.000056 02,0.00000530,0.00001005,-0.00015708,-0.00018605,-0.00003853,0.0108723 2,-0.08671458,0.00397571,-0.01473708,0.00795834,-0.01370300,0.01666874 ,-0.02597402,0.01820947,-0.00178653,-0.00652327,-0.00376251,0.00034015 ,-0.00017614,0.00018596,-0.00340909,-0.00149152,0.00035960,0.00192557, 0.00076040,0.00055827,0.00028787,-0.00113854,-0.00119064,-0.00062897,- 0.00052500,-0.00003342,-0.00121721,-0.00019039,0.00052859,0.00004388,0 .00315422,0.00238982,-0.00001671,0.00008481,0.00051200,-0.23478184,0.9 2974077,-0.00224137,0.00020783,-0.00211217,-0.00213999,-0.00137758,0.0 0934214,0.01455010,0.00087836,0.00231627,0.00180313,-0.00837930,-0.006 52245,-0.00012393,0.00032643,0.00021174,-0.00087112,0.00001576,0.00042 422,-0.05843691,0.00279930,-0.12926245,-0.01370387,0.00900183,-0.00787 986,-0.01616912,0.03010780,-0.00372165,-0.00298349,-0.00107896,-0.0002 0042,-0.00000566,-0.00019459,-0.00033462,0.00116627,0.00039226,-0.0007 0913,-0.00069664,-0.00068341,0.00125051,-0.00036238,-0.00068481,-0.001 08190,-0.00055270,0.00040868,-0.00017998,0.00457669,-0.00039049,-0.001 32338,0.00223678,0.00045951,-0.00324931,-0.00086831,-0.00073587,-0.001 16070,0.17967188,-0.15597284,0.35784084,0.00114969,0.00089329,-0.00180 673,0.00510591,-0.00077959,0.00093813,-0.02095397,0.00138964,0.0059891 0,-0.00038628,0.00272756,0.00129194,-0.00030189,0.00009378,0.00019314, 0.00037430,0.00003057,0.00000472,-0.01068412,-0.01588438,-0.00485218,0 .00275096,0.00454763,-0.00466028,-0.12919619,-0.03208434,-0.07235380,- 0.00377001,0.00093027,0.00259033,0.00166637,-0.00007797,-0.00093822,0. 00008701,0.00014143,-0.00010069,0.00009983,-0.00103682,0.00037243,-0.0 0097879,0.00016504,0.00128648,-0.00013672,0.00073102,-0.00138713,0.000 16295,-0.00080688,0.00068199,-0.00006789,0.00050255,-0.00071321,-0.000 13528,0.00002001,-0.00028762,0.02879328,0.02290791,0.03963723,0.419684 21,0.00148941,-0.00316547,0.00021426,-0.00372589,-0.00217818,0.0011537 4,-0.00524271,0.00205633,0.00435341,0.00332055,0.00162318,0.00029272,0 .00015738,-0.00018593,0.00003877,-0.00005635,0.00000509,-0.00001068,-0 .01666758,-0.02595778,-0.01821658,0.00178847,-0.00652519,0.00376029,-0 .01083036,-0.08669237,-0.00394703,0.01474359,0.00795190,0.01370570,0.0 0340604,-0.00149052,-0.00035721,-0.00033960,-0.00017666,-0.00018660,0. 00121980,-0.00017966,-0.00051975,-0.00004321,0.00313994,-0.00239368,0. 00001426,0.00008231,-0.00051226,-0.00192293,0.00076350,-0.00056137,-0. 00028825,-0.00114090,0.00119370,0.00063058,-0.00052429,0.00003324,-0.0 2294261,-0.10157129,-0.02559668,0.23495718,0.92966636,0.00180317,0.008 36703,-0.00652174,0.01452224,-0.00087834,0.00231989,-0.00213919,0.0013 8758,0.00933587,-0.00223557,-0.00020842,-0.00211026,-0.00087007,-0.000 01548,0.00042371,-0.00012399,-0.00032575,0.00021193,-0.01617514,-0.030 09696,-0.00374895,-0.00298511,0.00107681,-0.00019592,-0.05839111,-0.00 277433,-0.12921276,-0.01370961,-0.00899853,-0.00788461,0.00116395,-0.0 0039231,-0.00070764,-0.00000483,0.00019407,-0.00033490,0.00457570,0.00 039274,-0.00130991,0.00222761,-0.00046508,-0.00324150,-0.00086767,0.00 073359,-0.00116090,-0.00069130,0.00068268,0.00124635,-0.00036170,0.000 68630,-0.00108116,-0.00055248,-0.00040841,-0.00018078,0.03965170,0.025 57149,0.03179771,0.17969527,0.15580731,0.35774087,-0.00112962,0.002199 44,-0.00082533,0.00282433,0.00025689,-0.00053313,0.00282696,-0.0002579 0,-0.00053381,-0.00113020,-0.00219950,-0.00082516,-0.00002252,0.000001 62,0.00012710,-0.00002267,-0.00000142,0.00012741,-0.01376892,-0.022588 11,-0.03127083,-0.00320633,0.00359369,-0.00312360,-0.01376445,0.022598 16,-0.03126155,-0.00320865,-0.00359300,-0.00312554,-0.00024401,-0.0000 2643,0.00010989,-0.00024452,0.00002629,0.00011026,-0.00035874,0.000270 72,0.00010555,-0.00049598,0.00011313,0.00050803,0.00008031,-0.00008469 ,0.00018746,-0.00035985,-0.00027399,0.00010658,-0.00050017,-0.00011512 ,0.00050843,0.00007972,0.00008480,0.00018670,-0.12173075,-0.01636314,- 0.06370328,-0.12174872,0.01640809,-0.06369894,0.22407162,0.00153445,0. 00315129,-0.00187407,0.00757838,-0.00052803,-0.00099165,-0.00759046,-0 .00052618,0.00099304,-0.00153314,0.00315335,0.00187397,-0.00027713,-0. 00000985,0.00010506,0.00027743,-0.00000968,-0.00010520,-0.02202355,-0. 00841882,-0.01594581,-0.00097590,0.00320784,-0.00168400,0.02202590,-0. 00844148,0.01595046,0.00097808,0.00320747,0.00168488,-0.00027213,0.000 46123,-0.00033836,0.00027260,0.00046134,0.00033845,-0.00060769,-0.0003 9007,-0.00024649,-0.00001836,-0.00016105,0.00098799,0.00001882,0.00025 348,-0.00010116,0.00060680,-0.00038939,0.00024411,0.00001822,-0.000164 67,-0.00098577,-0.00001807,0.00025279,0.00010085,-0.01964876,-0.077742 34,-0.02250835,0.01970973,-0.07781691,0.02254339,-0.00001223,0.3621354 3,-0.00179976,0.00129119,0.00129063,0.00068547,0.00014127,-0.00276185, 0.00067984,-0.00014506,-0.00275779,-0.00180350,-0.00128780,0.00129117, 0.00016630,-0.00005530,0.00005306,0.00016662,0.00005515,0.00005286,-0. 02790700,-0.01169477,-0.01539925,-0.00427327,0.00140046,-0.00038223,-0 .02788868,0.01168925,-0.01538089,-0.00427062,-0.00139707,-0.00038230,- 0.00007890,-0.00008528,0.00034384,-0.00007954,0.00008542,0.00034416,-0 .00123743,-0.00025522,-0.00074318,0.00046924,0.00146318,0.00068580,0.0 0067549,-0.00018371,0.00057891,-0.00123745,0.00026062,-0.00074350,0.00 047340,-0.00146473,0.00068541,0.00067785,0.00018401,0.00057967,-0.0628 3224,-0.01993033,-0.11990381,-0.06283454,0.01997300,-0.11990185,0.1714 2532,-0.00003690,0.22274375,0.00000084,0.00038429,0.00064752,0.0023977 9,0.00116462,-0.00188583,-0.00136117,-0.00018703,-0.00054936,-0.000206 21,0.00066322,0.00071424,-0.00002868,-0.00003095,-0.00008050,0.0001868 2,0.00004609,-0.00014971,-0.00342994,0.03582021,-0.01260935,0.00019131 ,-0.00013533,0.00013363,-0.00195202,-0.00062960,-0.00628881,-0.0004812 0,0.00244660,0.00160267,-0.00002466,-0.00000260,0.00005836,0.00033843, 0.00014818,0.00002310,-0.00032136,-0.00012964,-0.00013662,0.00004553,0 .00009617,0.00010625,-0.00001719,-0.00001461,0.00011361,-0.00043260,0. 00018378,-0.00036456,-0.00028680,-0.00011373,-0.00009027,0.00014829,-0 .00001256,0.00030522,-0.16882295,0.21702678,-0.07254966,-0.00246284,0. 00119806,-0.00824306,0.02602261,-0.01191103,0.01041098,0.14989154,0.00 034638,0.00072828,-0.00077111,-0.00302990,-0.00195080,0.00399663,0.002 57769,0.00076317,0.00136902,-0.00055545,-0.00146897,-0.00166125,-0.000 05805,0.00005887,0.00014431,-0.00016623,0.00007323,0.00017913,0.026363 21,-0.02432851,0.01487320,-0.00007311,-0.00031963,0.00234410,0.0027883 6,0.00597550,0.00565945,0.00087272,-0.00063067,0.00025166,-0.00010659, 0.00009240,-0.00022082,0.00201740,0.00090984,-0.00037665,-0.00091987,- 0.00038163,0.00014063,-0.00025854,0.00032895,0.00037424,0.00016887,0.0 0031313,-0.00002155,0.00083796,0.00020888,0.00028124,-0.00044901,-0.00 119592,-0.00127028,-0.00035906,-0.00000958,-0.00053731,0.22166871,-0.6 5607688,0.15302547,-0.01715272,0.01826925,-0.01996550,0.00678794,-0.10 083623,-0.00000838,-0.24365399,0.77063848,0.00079256,-0.00109756,0.001 04705,-0.00011531,0.00079210,-0.00311602,-0.00368286,-0.00009762,-0.00 115332,0.00007489,0.00269952,0.00193497,0.00015209,-0.00009283,-0.0000 7559,0.00028610,-0.00002249,-0.00015720,-0.01731357,0.03168167,0.00648 979,0.00238730,-0.00113010,0.00110333,-0.00204528,-0.00427773,-0.00233 737,0.00050982,0.00110200,0.00026498,-0.00016153,0.00002976,0.00025880 ,-0.00048979,-0.00022884,-0.00010157,0.00068713,0.00025450,-0.00023727 ,0.00020842,0.00002195,0.00013863,0.00012307,-0.00025567,0.00009215,-0 .00101366,-0.00005159,-0.00044250,0.00042284,0.00043994,0.00106536,0.0 0036332,0.00016932,0.00046278,-0.07472453,0.15073506,-0.12275154,-0.00 799013,0.00238620,-0.00279132,0.01269816,-0.01797032,0.02485372,0.0872 8435,-0.16144615,0.09503041,-0.00020576,-0.00066212,0.00071509,-0.0013 5858,0.00018629,-0.00055116,0.00240612,-0.00116378,-0.00188475,0.00000 075,-0.00038446,0.00064541,0.00018645,-0.00004615,-0.00014947,-0.00002 859,0.00003080,-0.00008046,-0.00196345,0.00063192,-0.00629278,-0.00047 950,-0.00244749,0.00160156,-0.00345111,-0.03583371,-0.01261138,0.00019 180,0.00013504,0.00013266,0.00033771,-0.00014720,0.00002414,-0.0000249 6,0.00000260,0.00005851,-0.00043192,-0.00018282,-0.00036336,-0.0002877 1,0.00011313,-0.00008954,0.00014792,0.00001258,0.00030545,-0.00032103, 0.00012936,-0.00013566,0.00004540,-0.00009585,0.00010585,-0.00001719,0 .00001468,0.00011387,-0.00245704,-0.00118985,-0.00823368,-0.16905179,- 0.21727394,-0.07258988,0.02603054,0.01186803,0.01041243,0.00060445,0.0 0235328,0.00154659,0.15012747,0.00055550,-0.00146453,0.00165929,-0.002 56938,0.00076201,-0.00136884,0.00302897,-0.00195175,-0.00399177,-0.000 34805,0.00072961,0.00077039,0.00016592,0.00007302,-0.00017902,0.000058 26,0.00005871,-0.00014399,-0.00279483,0.00597275,-0.00565583,-0.000869 74,-0.00062952,-0.00025402,-0.02636618,-0.02429844,-0.01485411,0.00007 265,-0.00031869,-0.00234403,-0.00201599,0.00090915,0.00037549,0.000106 42,0.00009265,0.00022098,-0.00083858,0.00020509,-0.00028440,0.00044732 ,-0.00119106,0.00127184,0.00035936,-0.00000840,0.00053747,0.00091848,- 0.00038285,-0.00013890,0.00025879,0.00032928,-0.00037557,-0.00016937,0 .00031258,0.00002177,0.01715793,0.01826772,0.01997965,-0.22192492,-0.6 5595270,-0.15291387,-0.00682526,-0.10084952,0.00000101,-0.00235694,-0. 01116117,-0.00364113,0.24394963,0.77049608,0.00007509,-0.00269681,0.00 193533,-0.00367788,0.00009743,-0.00115299,-0.00011675,-0.00079406,-0.0 0311210,0.00079185,0.00109784,0.00104592,0.00028579,0.00002231,-0.0001 5706,0.00015211,0.00009269,-0.00007565,-0.00204448,0.00427536,-0.00233 171,0.00051148,-0.00110137,0.00026289,-0.01732382,-0.03165871,0.006494 28,0.00238775,0.00112933,0.00110521,-0.00048840,0.00022834,-0.00010166 ,-0.00016153,-0.00002961,0.00025875,-0.00101356,0.00004728,-0.00044715 ,0.00042244,-0.00043585,0.00106582,0.00036364,-0.00016824,0.00046297,0 .00068489,-0.00025479,-0.00023588,0.00020852,-0.00002190,0.00013792,0. 00012269,0.00025518,0.00009208,-0.00799230,-0.00238731,-0.00279007,-0. 07475622,-0.15061052,-0.12269212,0.01270029,0.01796589,0.02485366,0.00 154782,0.00363992,0.00042172,0.08732057,0.16130762,0.09495983||0.00000 500,0.00000224,-0.00000616,0.00000514,-0.00000175,0.00000792,0.0000027 4,-0.00000382,-0.00001617,-0.00000538,0.00000568,-0.00000463,-0.000004 42,-0.00000069,0.00000072,-0.00000669,0.00000015,0.00000253,0.00001232 ,0.00000359,-0.00002570,-0.00000534,-0.00000204,0.00000082,-0.00000204 ,0.00000138,0.00001120,-0.00001027,0.00000224,-0.00000068,0.00000221,0 .00000127,0.00000137,0.00000143,-0.00000033,-0.00000245,0.00000970,0.0 0000190,0.00001107,-0.00000003,-0.00000320,0.00000836,0.00000144,-0.00 000788,-0.00000023,0.00000068,-0.00000295,0.00001297,0.00000163,0.0000 0683,0.00000066,0.00000614,0.00000367,0.00000431,-0.00000571,-0.000014 04,-0.00000174,-0.00001475,0.00000571,0.00001153,0.00000271,0.00000118 ,-0.00000637,-0.00000496,0.00000120,0.00000279,0.00000842,-0.00000035, -0.00001212|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 27 minutes 19.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 22:47:36 2014.