Entering Link 1 = C:\G09W\l1.exe PID= 2320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ ----------------------------------------------------- # opt=(calcall,ts,noeigen) freq am1 geom=connectivity ----------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------ tsoptandfreq ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.44785 -1.12103 -0.22558 C 0.29386 -0.71751 -1.07943 C 0.28396 0.70375 -1.09986 C 1.41169 1.159 -0.25022 O 2.08314 0.03255 0.27085 H -0.00415 -1.35231 -1.9199 H -0.07523 1.3235 -1.92372 O 1.85832 2.2457 0.08212 O 1.92894 -2.18971 0.11597 C -2.29417 -0.73076 -0.66987 C -2.34156 0.65572 -0.65866 C -1.41659 1.34107 0.1419 C -0.99416 0.75323 1.44278 C -0.95411 -0.76857 1.4332 C -1.30705 -1.36221 0.11002 H -2.90241 -1.31213 -1.37718 H -2.984 1.20393 -1.36266 H -1.28481 2.42929 0.03363 H 0.00889 1.16275 1.74323 H 0.05948 -1.12753 1.76014 H -1.14362 -2.44889 0.01565 H -1.72549 1.1001 2.22554 H -1.69014 -1.16317 2.18794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4074 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2207 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.4229 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4214 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0946 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.6203 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.096 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.5026 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4835 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.6628 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,18) 2.5929 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.221 calculate D2E/DX2 analytically ! ! R17 R(4,19) 2.4376 calculate D2E/DX2 analytically ! ! R18 R(6,10) 2.682 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.4121 calculate D2E/DX2 analytically ! ! R20 R(7,11) 2.68 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.463 calculate D2E/DX2 analytically ! ! R22 R(8,19) 2.7115 calculate D2E/DX2 analytically ! ! R23 R(9,20) 2.7067 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3873 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.4076 calculate D2E/DX2 analytically ! ! R26 R(10,16) 1.0992 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.4022 calculate D2E/DX2 analytically ! ! R28 R(11,17) 1.0995 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.4887 calculate D2E/DX2 analytically ! ! R30 R(12,18) 1.1015 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.5224 calculate D2E/DX2 analytically ! ! R32 R(13,19) 1.1243 calculate D2E/DX2 analytically ! ! R33 R(13,22) 1.126 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.4926 calculate D2E/DX2 analytically ! ! R35 R(14,20) 1.1239 calculate D2E/DX2 analytically ! ! R36 R(14,23) 1.1257 calculate D2E/DX2 analytically ! ! R37 R(15,21) 1.1029 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.2384 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.5953 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 91.5222 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.1661 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 88.3829 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 106.5106 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 119.5657 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 132.3372 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 100.5388 calculate D2E/DX2 analytically ! ! A10 A(1,2,21) 90.3864 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 124.5361 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 90.0241 calculate D2E/DX2 analytically ! ! A13 A(3,2,15) 108.0821 calculate D2E/DX2 analytically ! ! A14 A(3,2,21) 133.9491 calculate D2E/DX2 analytically ! ! A15 A(6,2,21) 77.1963 calculate D2E/DX2 analytically ! ! A16 A(10,2,21) 50.267 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 107.0555 calculate D2E/DX2 analytically ! ! A18 A(2,3,7) 125.5031 calculate D2E/DX2 analytically ! ! A19 A(2,3,11) 89.2236 calculate D2E/DX2 analytically ! ! A20 A(2,3,12) 106.6739 calculate D2E/DX2 analytically ! ! A21 A(2,3,18) 131.5538 calculate D2E/DX2 analytically ! ! A22 A(4,3,7) 120.5369 calculate D2E/DX2 analytically ! ! A23 A(4,3,11) 131.3125 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 100.1036 calculate D2E/DX2 analytically ! ! A25 A(4,3,18) 90.306 calculate D2E/DX2 analytically ! ! A26 A(7,3,18) 75.7032 calculate D2E/DX2 analytically ! ! A27 A(11,3,18) 48.93 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 109.161 calculate D2E/DX2 analytically ! ! A29 A(3,4,8) 134.9959 calculate D2E/DX2 analytically ! ! A30 A(3,4,19) 91.7976 calculate D2E/DX2 analytically ! ! A31 A(5,4,8) 115.8425 calculate D2E/DX2 analytically ! ! A32 A(5,4,19) 88.4574 calculate D2E/DX2 analytically ! ! A33 A(1,5,4) 108.0149 calculate D2E/DX2 analytically ! ! A34 A(2,10,11) 91.7163 calculate D2E/DX2 analytically ! ! A35 A(2,10,16) 116.6563 calculate D2E/DX2 analytically ! ! A36 A(6,10,11) 105.3399 calculate D2E/DX2 analytically ! ! A37 A(6,10,16) 92.8655 calculate D2E/DX2 analytically ! ! A38 A(11,10,15) 117.8914 calculate D2E/DX2 analytically ! ! A39 A(11,10,16) 120.9893 calculate D2E/DX2 analytically ! ! A40 A(15,10,16) 120.4845 calculate D2E/DX2 analytically ! ! A41 A(3,11,10) 89.0262 calculate D2E/DX2 analytically ! ! A42 A(3,11,17) 117.4546 calculate D2E/DX2 analytically ! ! A43 A(7,11,10) 102.4924 calculate D2E/DX2 analytically ! ! A44 A(7,11,17) 93.8781 calculate D2E/DX2 analytically ! ! A45 A(10,11,12) 118.0699 calculate D2E/DX2 analytically ! ! A46 A(10,11,17) 120.8695 calculate D2E/DX2 analytically ! ! A47 A(12,11,17) 120.4841 calculate D2E/DX2 analytically ! ! A48 A(3,12,13) 99.1778 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 125.1342 calculate D2E/DX2 analytically ! ! A50 A(7,12,18) 81.9209 calculate D2E/DX2 analytically ! ! A51 A(11,12,13) 119.5426 calculate D2E/DX2 analytically ! ! A52 A(11,12,18) 120.3759 calculate D2E/DX2 analytically ! ! A53 A(13,12,18) 116.2348 calculate D2E/DX2 analytically ! ! A54 A(12,13,14) 113.371 calculate D2E/DX2 analytically ! ! A55 A(12,13,19) 110.0493 calculate D2E/DX2 analytically ! ! A56 A(12,13,22) 107.5487 calculate D2E/DX2 analytically ! ! A57 A(14,13,19) 110.0179 calculate D2E/DX2 analytically ! ! A58 A(14,13,22) 109.2331 calculate D2E/DX2 analytically ! ! A59 A(19,13,22) 106.3482 calculate D2E/DX2 analytically ! ! A60 A(13,14,15) 113.3873 calculate D2E/DX2 analytically ! ! A61 A(13,14,20) 109.9482 calculate D2E/DX2 analytically ! ! A62 A(13,14,23) 109.2077 calculate D2E/DX2 analytically ! ! A63 A(15,14,20) 110.1277 calculate D2E/DX2 analytically ! ! A64 A(15,14,23) 107.4795 calculate D2E/DX2 analytically ! ! A65 A(20,14,23) 106.4211 calculate D2E/DX2 analytically ! ! A66 A(2,15,14) 101.5448 calculate D2E/DX2 analytically ! ! A67 A(6,15,14) 128.0748 calculate D2E/DX2 analytically ! ! A68 A(6,15,21) 81.4889 calculate D2E/DX2 analytically ! ! A69 A(10,15,14) 118.5926 calculate D2E/DX2 analytically ! ! A70 A(10,15,21) 119.8997 calculate D2E/DX2 analytically ! ! A71 A(14,15,21) 115.6378 calculate D2E/DX2 analytically ! ! A72 A(4,19,13) 107.1171 calculate D2E/DX2 analytically ! ! A73 A(8,19,13) 126.1757 calculate D2E/DX2 analytically ! ! A74 A(1,20,14) 106.1118 calculate D2E/DX2 analytically ! ! A75 A(9,20,14) 124.8566 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.3567 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 149.3492 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -104.347 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,15) -111.2515 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,21) -135.1856 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -178.793 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,6) -30.8005 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,10) 75.5033 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,15) 68.5988 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,21) 44.6647 calculate D2E/DX2 analytically ! ! D11 D(20,1,2,3) 90.1748 calculate D2E/DX2 analytically ! ! D12 D(20,1,2,6) -121.8327 calculate D2E/DX2 analytically ! ! D13 D(20,1,2,10) -15.5289 calculate D2E/DX2 analytically ! ! D14 D(20,1,2,15) -22.4334 calculate D2E/DX2 analytically ! ! D15 D(20,1,2,21) -46.3675 calculate D2E/DX2 analytically ! ! D16 D(2,1,5,4) -1.4142 calculate D2E/DX2 analytically ! ! D17 D(9,1,5,4) 178.7046 calculate D2E/DX2 analytically ! ! D18 D(20,1,5,4) -92.4624 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,14) -3.763 calculate D2E/DX2 analytically ! ! D20 D(5,1,20,14) 105.445 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -0.7503 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,7) 149.9059 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,11) -134.0993 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,12) -107.2161 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,18) -106.9748 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,4) -146.7193 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,7) 3.9369 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,11) 79.9317 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,12) 106.8149 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,18) 107.0562 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) 133.8842 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,7) -75.4596 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,11) 0.5352 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,12) 27.4184 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,18) 27.6596 calculate D2E/DX2 analytically ! ! D36 D(15,2,3,4) 106.5548 calculate D2E/DX2 analytically ! ! D37 D(15,2,3,7) -102.789 calculate D2E/DX2 analytically ! ! D38 D(15,2,3,11) -26.7942 calculate D2E/DX2 analytically ! ! D39 D(15,2,3,12) 0.089 calculate D2E/DX2 analytically ! ! D40 D(15,2,3,18) 0.3302 calculate D2E/DX2 analytically ! ! D41 D(21,2,3,4) 106.4375 calculate D2E/DX2 analytically ! ! D42 D(21,2,3,7) -102.9063 calculate D2E/DX2 analytically ! ! D43 D(21,2,3,11) -26.9115 calculate D2E/DX2 analytically ! ! D44 D(21,2,3,12) -0.0283 calculate D2E/DX2 analytically ! ! D45 D(21,2,3,18) 0.213 calculate D2E/DX2 analytically ! ! D46 D(1,2,10,11) 111.6066 calculate D2E/DX2 analytically ! ! D47 D(1,2,10,16) -122.1362 calculate D2E/DX2 analytically ! ! D48 D(3,2,10,11) -1.0276 calculate D2E/DX2 analytically ! ! D49 D(3,2,10,16) 125.2297 calculate D2E/DX2 analytically ! ! D50 D(21,2,10,11) 153.4091 calculate D2E/DX2 analytically ! ! D51 D(21,2,10,16) -80.3337 calculate D2E/DX2 analytically ! ! D52 D(1,2,15,14) 49.9663 calculate D2E/DX2 analytically ! ! D53 D(3,2,15,14) -61.4308 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,5) -0.0847 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,8) -179.7832 calculate D2E/DX2 analytically ! ! D56 D(2,3,4,19) -89.0759 calculate D2E/DX2 analytically ! ! D57 D(7,3,4,5) -152.492 calculate D2E/DX2 analytically ! ! D58 D(7,3,4,8) 27.8095 calculate D2E/DX2 analytically ! ! D59 D(7,3,4,19) 118.5169 calculate D2E/DX2 analytically ! ! D60 D(11,3,4,5) 104.4384 calculate D2E/DX2 analytically ! ! D61 D(11,3,4,8) -75.2601 calculate D2E/DX2 analytically ! ! D62 D(11,3,4,19) 15.4472 calculate D2E/DX2 analytically ! ! D63 D(12,3,4,5) 110.9859 calculate D2E/DX2 analytically ! ! D64 D(12,3,4,8) -68.7126 calculate D2E/DX2 analytically ! ! D65 D(12,3,4,19) 21.9948 calculate D2E/DX2 analytically ! ! D66 D(18,3,4,5) 133.9812 calculate D2E/DX2 analytically ! ! D67 D(18,3,4,8) -45.7173 calculate D2E/DX2 analytically ! ! D68 D(18,3,4,19) 44.99 calculate D2E/DX2 analytically ! ! D69 D(2,3,11,10) -1.011 calculate D2E/DX2 analytically ! ! D70 D(2,3,11,17) -125.7232 calculate D2E/DX2 analytically ! ! D71 D(4,3,11,10) -113.2583 calculate D2E/DX2 analytically ! ! D72 D(4,3,11,17) 122.0294 calculate D2E/DX2 analytically ! ! D73 D(18,3,11,10) -154.1033 calculate D2E/DX2 analytically ! ! D74 D(18,3,11,17) 81.1844 calculate D2E/DX2 analytically ! ! D75 D(2,3,12,13) 61.2327 calculate D2E/DX2 analytically ! ! D76 D(4,3,12,13) -50.1358 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,1) 0.9397 calculate D2E/DX2 analytically ! ! D78 D(8,4,5,1) -179.2972 calculate D2E/DX2 analytically ! ! D79 D(19,4,5,1) 92.3072 calculate D2E/DX2 analytically ! ! D80 D(3,4,19,13) 4.5557 calculate D2E/DX2 analytically ! ! D81 D(5,4,19,13) -104.5711 calculate D2E/DX2 analytically ! ! D82 D(2,6,10,15) -56.9566 calculate D2E/DX2 analytically ! ! D83 D(3,7,11,12) 58.8395 calculate D2E/DX2 analytically ! ! D84 D(2,10,11,3) 0.5486 calculate D2E/DX2 analytically ! ! D85 D(2,10,11,7) 20.0485 calculate D2E/DX2 analytically ! ! D86 D(2,10,11,12) -48.9794 calculate D2E/DX2 analytically ! ! D87 D(2,10,11,17) 122.3552 calculate D2E/DX2 analytically ! ! D88 D(6,10,11,3) -19.2257 calculate D2E/DX2 analytically ! ! D89 D(6,10,11,7) 0.2742 calculate D2E/DX2 analytically ! ! D90 D(6,10,11,12) -68.7538 calculate D2E/DX2 analytically ! ! D91 D(6,10,11,17) 102.5809 calculate D2E/DX2 analytically ! ! D92 D(15,10,11,3) 48.668 calculate D2E/DX2 analytically ! ! D93 D(15,10,11,7) 68.1679 calculate D2E/DX2 analytically ! ! D94 D(15,10,11,12) -0.86 calculate D2E/DX2 analytically ! ! D95 D(15,10,11,17) 170.4746 calculate D2E/DX2 analytically ! ! D96 D(16,10,11,3) -122.2419 calculate D2E/DX2 analytically ! ! D97 D(16,10,11,7) -102.742 calculate D2E/DX2 analytically ! ! D98 D(16,10,11,12) -171.77 calculate D2E/DX2 analytically ! ! D99 D(16,10,11,17) -0.4353 calculate D2E/DX2 analytically ! ! D100 D(11,10,15,14) 36.9175 calculate D2E/DX2 analytically ! ! D101 D(11,10,15,21) -171.216 calculate D2E/DX2 analytically ! ! D102 D(16,10,15,14) -152.1246 calculate D2E/DX2 analytically ! ! D103 D(16,10,15,21) -0.2582 calculate D2E/DX2 analytically ! ! D104 D(10,11,12,13) -34.9433 calculate D2E/DX2 analytically ! ! D105 D(10,11,12,18) 167.9619 calculate D2E/DX2 analytically ! ! D106 D(17,11,12,13) 153.6872 calculate D2E/DX2 analytically ! ! D107 D(17,11,12,18) -3.4075 calculate D2E/DX2 analytically ! ! D108 D(3,12,13,14) -65.434 calculate D2E/DX2 analytically ! ! D109 D(3,12,13,19) 58.2542 calculate D2E/DX2 analytically ! ! D110 D(3,12,13,22) 173.7004 calculate D2E/DX2 analytically ! ! D111 D(7,12,13,14) -70.1401 calculate D2E/DX2 analytically ! ! D112 D(7,12,13,19) 53.5481 calculate D2E/DX2 analytically ! ! D113 D(7,12,13,22) 168.9944 calculate D2E/DX2 analytically ! ! D114 D(11,12,13,14) 32.9144 calculate D2E/DX2 analytically ! ! D115 D(11,12,13,19) 156.6026 calculate D2E/DX2 analytically ! ! D116 D(11,12,13,22) -87.9511 calculate D2E/DX2 analytically ! ! D117 D(18,12,13,14) -169.0692 calculate D2E/DX2 analytically ! ! D118 D(18,12,13,19) -45.381 calculate D2E/DX2 analytically ! ! D119 D(18,12,13,22) 70.0653 calculate D2E/DX2 analytically ! ! D120 D(12,13,14,15) 1.7174 calculate D2E/DX2 analytically ! ! D121 D(12,13,14,20) 125.484 calculate D2E/DX2 analytically ! ! D122 D(12,13,14,23) -118.0982 calculate D2E/DX2 analytically ! ! D123 D(19,13,14,15) -121.9879 calculate D2E/DX2 analytically ! ! D124 D(19,13,14,20) 1.7787 calculate D2E/DX2 analytically ! ! D125 D(19,13,14,23) 118.1965 calculate D2E/DX2 analytically ! ! D126 D(22,13,14,15) 121.6279 calculate D2E/DX2 analytically ! ! D127 D(22,13,14,20) -114.6054 calculate D2E/DX2 analytically ! ! D128 D(22,13,14,23) 1.8123 calculate D2E/DX2 analytically ! ! D129 D(12,13,19,4) -43.4641 calculate D2E/DX2 analytically ! ! D130 D(12,13,19,8) -22.2484 calculate D2E/DX2 analytically ! ! D131 D(14,13,19,4) 82.1542 calculate D2E/DX2 analytically ! ! D132 D(14,13,19,8) 103.37 calculate D2E/DX2 analytically ! ! D133 D(22,13,19,4) -159.6664 calculate D2E/DX2 analytically ! ! D134 D(22,13,19,8) -138.4507 calculate D2E/DX2 analytically ! ! D135 D(13,14,15,2) 66.176 calculate D2E/DX2 analytically ! ! D136 D(13,14,15,6) 71.4899 calculate D2E/DX2 analytically ! ! D137 D(13,14,15,10) -35.8339 calculate D2E/DX2 analytically ! ! D138 D(13,14,15,21) 171.1286 calculate D2E/DX2 analytically ! ! D139 D(20,14,15,2) -57.4926 calculate D2E/DX2 analytically ! ! D140 D(20,14,15,6) -52.1786 calculate D2E/DX2 analytically ! ! D141 D(20,14,15,10) -159.5024 calculate D2E/DX2 analytically ! ! D142 D(20,14,15,21) 47.46 calculate D2E/DX2 analytically ! ! D143 D(23,14,15,2) -173.0281 calculate D2E/DX2 analytically ! ! D144 D(23,14,15,6) -167.7141 calculate D2E/DX2 analytically ! ! D145 D(23,14,15,10) 84.9621 calculate D2E/DX2 analytically ! ! D146 D(23,14,15,21) -68.0754 calculate D2E/DX2 analytically ! ! D147 D(13,14,20,1) -85.1008 calculate D2E/DX2 analytically ! ! D148 D(13,14,20,9) -106.5165 calculate D2E/DX2 analytically ! ! D149 D(15,14,20,1) 40.5446 calculate D2E/DX2 analytically ! ! D150 D(15,14,20,9) 19.1289 calculate D2E/DX2 analytically ! ! D151 D(23,14,20,1) 156.7453 calculate D2E/DX2 analytically ! ! D152 D(23,14,20,9) 135.3296 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447845 -1.121025 -0.225577 2 6 0 0.293862 -0.717510 -1.079427 3 6 0 0.283959 0.703754 -1.099859 4 6 0 1.411688 1.159002 -0.250219 5 8 0 2.083141 0.032552 0.270850 6 1 0 -0.004147 -1.352310 -1.919895 7 1 0 -0.075228 1.323496 -1.923715 8 8 0 1.858318 2.245695 0.082124 9 8 0 1.928936 -2.189711 0.115970 10 6 0 -2.294169 -0.730759 -0.669872 11 6 0 -2.341562 0.655718 -0.658655 12 6 0 -1.416586 1.341072 0.141903 13 6 0 -0.994162 0.753228 1.442784 14 6 0 -0.954108 -0.768574 1.433197 15 6 0 -1.307045 -1.362211 0.110021 16 1 0 -2.902410 -1.312130 -1.377183 17 1 0 -2.984003 1.203934 -1.362655 18 1 0 -1.284810 2.429292 0.033630 19 1 0 0.008889 1.162745 1.743229 20 1 0 0.059481 -1.127531 1.760135 21 1 0 -1.143619 -2.448885 0.015647 22 1 0 -1.725493 1.100100 2.225537 23 1 0 -1.690139 -1.163168 2.187944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491161 0.000000 3 C 2.334270 1.421445 0.000000 4 C 2.280447 2.336326 1.483547 0.000000 5 O 1.407402 2.363760 2.359324 1.411117 0.000000 6 H 2.243321 1.094608 2.232233 3.331530 3.327759 7 H 3.343517 2.239365 1.091712 2.244675 3.337845 8 O 3.405579 3.546450 2.500654 1.220996 2.232524 9 O 1.220734 2.503960 3.543491 3.408155 2.232985 10 C 3.788453 2.620270 2.981520 4.180990 4.541855 11 C 4.207609 3.001377 2.662767 3.808806 4.564024 12 C 3.794987 2.941945 2.200000 2.861126 3.738575 13 C 3.501378 3.191179 2.846239 2.969684 3.370845 14 C 2.940260 2.805943 3.180713 3.485173 3.349289 15 C 2.785716 2.096027 2.874598 3.725292 3.669413 16 H 4.504158 3.264718 3.780694 5.097841 5.420323 17 H 5.132218 3.810061 3.316447 4.534494 5.451277 18 H 4.487688 3.692352 2.592936 2.994212 4.140499 19 H 3.341017 3.403521 2.893006 2.437559 2.783479 20 H 2.422942 2.878570 3.403463 3.331399 2.767483 21 H 2.921829 2.502638 3.636133 4.429123 4.078558 22 H 4.583823 4.278351 3.905540 3.996841 4.412046 23 H 3.959015 3.848452 4.265221 4.578039 4.398027 6 7 8 9 10 6 H 0.000000 7 H 2.676753 0.000000 8 O 4.519126 2.934696 0.000000 9 O 2.929641 4.529858 4.436097 0.000000 10 C 2.681993 3.273497 5.164100 4.536596 0.000000 11 C 3.329626 2.680032 4.551458 5.189765 1.387332 12 C 3.674276 2.462992 3.398075 4.864115 2.391990 13 C 4.089136 3.535953 3.495067 4.354977 2.890597 14 C 3.533610 4.051919 4.338313 3.473710 2.494011 15 C 2.412095 3.586987 4.799717 3.340114 1.407614 16 H 2.948912 3.903611 6.119822 5.132403 1.099199 17 H 3.965406 2.964803 5.159528 6.151433 2.167685 18 H 4.444870 2.552856 3.148859 5.627622 3.391112 19 H 4.443439 3.671430 2.711538 4.192077 3.835686 20 H 3.687437 4.426786 4.174948 2.706726 3.406175 21 H 2.499439 4.374179 5.572713 3.085098 2.178453 22 H 5.114876 4.470970 4.330163 5.350512 3.472583 23 H 4.444399 5.069238 5.352231 4.294714 2.952785 11 12 13 14 15 11 C 0.000000 12 C 1.402207 0.000000 13 C 2.498208 1.488722 0.000000 14 C 2.886084 2.516333 1.522359 0.000000 15 C 2.394395 2.705689 2.519769 1.492570 0.000000 16 H 2.168700 3.399232 3.982377 3.462596 2.181622 17 H 1.099494 2.176993 3.468875 3.978448 3.400891 18 H 2.177510 1.101504 2.208932 3.506351 3.792338 19 H 3.398638 2.151284 1.124314 2.180247 3.282446 20 H 3.846496 3.300220 2.179020 1.123878 2.155306 21 H 3.395337 3.801871 3.508929 2.206537 1.102939 22 H 2.982546 2.120147 1.125996 2.171354 3.273146 23 H 3.440323 3.245356 2.170765 1.125651 2.122297 16 17 18 19 20 16 H 0.000000 17 H 2.517429 0.000000 18 H 4.313382 2.517612 0.000000 19 H 4.933319 4.313423 2.490086 0.000000 20 H 4.318523 4.944729 4.175994 2.290897 0.000000 21 H 2.515061 4.316227 4.880253 4.166136 2.497331 22 H 4.492614 3.803913 2.601040 1.801285 2.892243 23 H 3.768544 4.459149 4.208459 2.914505 1.801516 21 22 23 21 H 0.000000 22 H 4.221076 0.000000 23 H 2.582756 2.263856 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 1.447845 -1.121025 -0.225577 2 6 0 0.293862 -0.717510 -1.079427 3 6 0 0.283959 0.703754 -1.099859 4 6 0 1.411688 1.159002 -0.250219 5 8 0 2.083141 0.032552 0.270850 6 1 0 -0.004147 -1.352310 -1.919895 7 1 0 -0.075228 1.323496 -1.923715 8 8 0 1.858318 2.245695 0.082124 9 8 0 1.928936 -2.189711 0.115970 10 6 0 -2.294169 -0.730759 -0.669872 11 6 0 -2.341562 0.655718 -0.658655 12 6 0 -1.416586 1.341072 0.141903 13 6 0 -0.994162 0.753228 1.442784 14 6 0 -0.954108 -0.768574 1.433197 15 6 0 -1.307045 -1.362211 0.110021 16 1 0 -2.902410 -1.312130 -1.377183 17 1 0 -2.984003 1.203934 -1.362655 18 1 0 -1.284810 2.429292 0.033630 19 1 0 0.008889 1.162745 1.743229 20 1 0 0.059481 -1.127531 1.760135 21 1 0 -1.143619 -2.448885 0.015647 22 1 0 -1.725493 1.100100 2.225537 23 1 0 -1.690139 -1.163168 2.187944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230501 0.8769236 0.6727974 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2945296848 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.506201620416E-01 A.U. after 17 cycles Convg = 0.4551D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=5.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.00D-02 Max=3.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.98D-03 Max=1.27D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-03 Max=4.93D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.95D-04 Max=5.57D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.86D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.73D-05 Max=2.25D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.44D-06 Max=4.79D-05 LinEq1: Iter= 8 NonCon= 58 RMS=6.43D-07 Max=1.06D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.25D-07 Max=1.67D-06 LinEq1: Iter= 10 NonCon= 2 RMS=2.75D-08 Max=3.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.25D-09 Max=4.10D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55367 -1.45662 -1.44293 -1.36720 -1.22894 Alpha occ. eigenvalues -- -1.19174 -1.17891 -0.97120 -0.89056 -0.87223 Alpha occ. eigenvalues -- -0.83140 -0.80724 -0.67838 -0.66386 -0.65433 Alpha occ. eigenvalues -- -0.64839 -0.63083 -0.58927 -0.58347 -0.56925 Alpha occ. eigenvalues -- -0.55462 -0.54634 -0.54074 -0.52910 -0.52477 Alpha occ. eigenvalues -- -0.48130 -0.47076 -0.45529 -0.45434 -0.44606 Alpha occ. eigenvalues -- -0.43097 -0.42414 -0.36713 -0.34341 Alpha virt. eigenvalues -- -0.04027 -0.01855 0.03269 0.05414 0.06390 Alpha virt. eigenvalues -- 0.06857 0.09547 0.10820 0.11507 0.11831 Alpha virt. eigenvalues -- 0.12249 0.12621 0.13076 0.13789 0.14333 Alpha virt. eigenvalues -- 0.14575 0.14754 0.15414 0.15548 0.15635 Alpha virt. eigenvalues -- 0.15874 0.16265 0.17352 0.18041 0.18951 Alpha virt. eigenvalues -- 0.19662 0.22752 0.23148 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.680063 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.189654 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.231276 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.676250 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264861 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834610 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830561 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.266722 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264888 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.142344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155714 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060430 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.153829 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.152446 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.076715 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859234 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858837 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861283 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.890818 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.891981 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862967 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.896385 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.898132 Mulliken atomic charges: 1 1 C 0.319937 2 C -0.189654 3 C -0.231276 4 C 0.323750 5 O -0.264861 6 H 0.165390 7 H 0.169439 8 O -0.266722 9 O -0.264888 10 C -0.142344 11 C -0.155714 12 C -0.060430 13 C -0.153829 14 C -0.152446 15 C -0.076715 16 H 0.140766 17 H 0.141163 18 H 0.138717 19 H 0.109182 20 H 0.108019 21 H 0.137033 22 H 0.103615 23 H 0.101868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319937 2 C -0.024265 3 C -0.061837 4 C 0.323750 5 O -0.264861 8 O -0.266722 9 O -0.264888 10 C -0.001577 11 C -0.014552 12 C 0.078287 13 C 0.058968 14 C 0.057441 15 C 0.060319 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.135299 2 C -0.104720 3 C -0.236241 4 C 1.186572 5 O -0.829239 6 H 0.086681 7 H 0.097267 8 O -0.727227 9 O -0.718382 10 C -0.125898 11 C -0.192087 12 C -0.008801 13 C -0.081061 14 C -0.059110 15 C -0.119374 16 H 0.141476 17 H 0.140986 18 H 0.086489 19 H 0.058302 20 H 0.056219 21 H 0.095243 22 H 0.061220 23 H 0.056398 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.135299 2 C -0.018039 3 C -0.138974 4 C 1.186572 5 O -0.829239 6 H 0.000000 7 H 0.000000 8 O -0.727227 9 O -0.718382 10 C 0.015578 11 C -0.051101 12 C 0.077688 13 C 0.038462 14 C 0.053507 15 C -0.024130 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4753 Y= -0.1159 Z= -1.7165 Tot= 5.7392 N-N= 4.702945296848D+02 E-N=-8.427920245087D+02 KE=-4.713953435391D+01 Exact polarizability: 116.179 0.306 121.770 4.195 0.717 70.436 Approx polarizability: 90.492 0.497 115.920 4.861 0.734 51.888 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015737 0.000027496 -0.000011756 2 6 -0.006363737 -0.002600774 0.004737681 3 6 -0.009343943 0.003534280 0.006838510 4 6 -0.000022561 -0.000005827 0.000019624 5 8 0.000012319 -0.000008536 -0.000026556 6 1 -0.000003025 0.000012437 -0.000004798 7 1 -0.000001974 -0.000010388 -0.000008315 8 8 -0.000013703 -0.000009055 0.000014804 9 8 -0.000018145 0.000005261 0.000011977 10 6 -0.000012218 0.000028248 -0.000015229 11 6 -0.000008182 -0.000028559 -0.000016922 12 6 0.009370418 -0.003505632 -0.006791626 13 6 -0.000002389 0.000027157 -0.000036888 14 6 -0.000006242 -0.000020496 -0.000033852 15 6 0.006395403 0.002566503 -0.004700233 16 1 0.000001811 -0.000004282 0.000005809 17 1 0.000000217 0.000005509 0.000007383 18 1 -0.000003425 0.000000336 -0.000007193 19 1 0.000016501 0.000001942 -0.000017456 20 1 -0.000008748 -0.000014000 0.000027469 21 1 -0.000005260 -0.000003780 -0.000003657 22 1 0.000000065 0.000001757 0.000005891 23 1 0.000001080 0.000000403 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.009370418 RMS 0.002502420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003703491 RMS 0.000508340 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04108 0.00054 0.00180 0.00307 0.00377 Eigenvalues --- 0.00392 0.00494 0.00745 0.00773 0.00817 Eigenvalues --- 0.00870 0.00954 0.01264 0.01307 0.01405 Eigenvalues --- 0.01480 0.01617 0.01663 0.01890 0.01963 Eigenvalues --- 0.02153 0.02507 0.03025 0.03265 0.03328 Eigenvalues --- 0.03704 0.03780 0.03897 0.04056 0.04413 Eigenvalues --- 0.04863 0.05492 0.05590 0.06462 0.07412 Eigenvalues --- 0.08933 0.10139 0.11729 0.11884 0.17125 Eigenvalues --- 0.21741 0.23578 0.24439 0.25624 0.27180 Eigenvalues --- 0.27630 0.28366 0.29013 0.29958 0.31003 Eigenvalues --- 0.33346 0.33552 0.33970 0.35683 0.36202 Eigenvalues --- 0.36699 0.37230 0.40447 0.44800 0.53005 Eigenvalues --- 0.64277 1.01642 1.01800 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 R19 1 0.39141 0.34349 0.22465 0.20420 0.18660 R21 R7 R12 D26 D22 1 0.16038 0.14669 0.13284 -0.12926 0.12405 RFO step: Lambda0=1.302404227D-03 Lambda=-9.97045280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01492068 RMS(Int)= 0.00045811 Iteration 2 RMS(Cart)= 0.00032132 RMS(Int)= 0.00029752 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00029752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81789 0.00016 0.00000 -0.00720 -0.00707 2.81081 R2 2.65960 0.00005 0.00000 0.00466 0.00468 2.66428 R3 2.30685 0.00013 0.00000 -0.00025 -0.00016 2.30670 R4 4.57870 -0.00083 0.00000 -0.00749 -0.00730 4.57139 R5 2.68614 0.00071 0.00000 -0.02019 -0.02058 2.66556 R6 2.06851 0.00085 0.00000 -0.00460 -0.00443 2.06408 R7 4.95159 -0.00147 0.00000 0.03258 0.03231 4.98390 R8 3.96092 -0.00280 0.00000 0.14817 0.14744 4.10836 R9 4.72930 -0.00134 0.00000 0.10762 0.10739 4.83669 R10 2.80350 0.00016 0.00000 0.00977 0.00970 2.81320 R11 2.06304 0.00094 0.00000 0.00221 0.00209 2.06513 R12 5.03190 -0.00177 0.00000 -0.05806 -0.05824 4.97366 R13 4.15740 -0.00370 0.00000 -0.07702 -0.07701 4.08039 R14 4.89994 -0.00202 0.00000 -0.07851 -0.07846 4.82147 R15 2.66662 0.00006 0.00000 -0.00327 -0.00333 2.66329 R16 2.30735 0.00011 0.00000 -0.00091 -0.00094 2.30641 R17 4.60632 -0.00104 0.00000 -0.04029 -0.04018 4.56613 R18 5.06823 -0.00052 0.00000 -0.05971 -0.05906 5.00917 R19 4.55820 -0.00149 0.00000 0.03755 0.03747 4.59567 R20 5.06453 -0.00067 0.00000 -0.06234 -0.06241 5.00212 R21 4.65438 -0.00210 0.00000 -0.08249 -0.08236 4.57202 R22 5.12406 -0.00027 0.00000 -0.03371 -0.03354 5.09052 R23 5.11497 -0.00022 0.00000 -0.02411 -0.02411 5.09086 R24 2.62168 -0.00051 0.00000 0.01551 0.01597 2.63765 R25 2.66001 0.00039 0.00000 -0.02469 -0.02445 2.63556 R26 2.07718 0.00000 0.00000 0.00056 0.00056 2.07775 R27 2.64979 0.00049 0.00000 -0.01221 -0.01222 2.63756 R28 2.07774 0.00000 0.00000 -0.00009 -0.00009 2.07766 R29 2.81328 0.00023 0.00000 0.00277 0.00241 2.81568 R30 2.08154 0.00077 0.00000 0.00163 0.00156 2.08310 R31 2.87684 -0.00028 0.00000 -0.00043 -0.00047 2.87637 R32 2.12465 -0.00056 0.00000 -0.00077 -0.00067 2.12398 R33 2.12782 0.00000 0.00000 0.00020 0.00020 2.12803 R34 2.82055 0.00014 0.00000 -0.00629 -0.00610 2.81445 R35 2.12382 -0.00048 0.00000 0.00016 0.00017 2.12399 R36 2.12717 0.00000 0.00000 0.00109 0.00109 2.12826 R37 2.08425 0.00050 0.00000 -0.00204 -0.00194 2.08232 A1 1.90657 0.00003 0.00000 -0.00330 -0.00315 1.90342 A2 2.34913 0.00003 0.00000 0.00486 0.00473 2.35386 A3 1.59736 -0.00010 0.00000 0.01541 0.01534 1.61271 A4 2.02748 -0.00006 0.00000 -0.00155 -0.00158 2.02590 A5 1.54257 -0.00005 0.00000 -0.00456 -0.00440 1.53818 A6 1.85896 -0.00008 0.00000 0.00917 0.00886 1.86782 A7 2.08681 -0.00026 0.00000 0.01556 0.01337 2.10018 A8 2.30972 0.00042 0.00000 -0.02516 -0.02539 2.28432 A9 1.75473 0.00017 0.00000 -0.01794 -0.01792 1.73682 A10 1.57754 0.00009 0.00000 -0.01483 -0.01501 1.56253 A11 2.17357 0.00001 0.00000 0.02609 0.02451 2.19807 A12 1.57122 -0.00014 0.00000 -0.00396 -0.00376 1.56746 A13 1.88639 0.00004 0.00000 -0.01294 -0.01305 1.87333 A14 2.33785 0.00026 0.00000 -0.02348 -0.02337 2.31449 A15 1.34733 0.00010 0.00000 -0.03936 -0.03885 1.30848 A16 0.87733 0.00040 0.00000 -0.01502 -0.01514 0.86218 A17 1.86847 -0.00011 0.00000 -0.00234 -0.00206 1.86641 A18 2.19044 -0.00002 0.00000 0.00562 0.00542 2.19586 A19 1.55725 -0.00011 0.00000 0.01157 0.01128 1.56852 A20 1.86181 0.00009 0.00000 0.01559 0.01544 1.87725 A21 2.29605 0.00042 0.00000 0.02373 0.02370 2.31975 A22 2.10377 -0.00026 0.00000 -0.00370 -0.00369 2.10007 A23 2.29184 0.00050 0.00000 -0.00301 -0.00307 2.28877 A24 1.74714 0.00020 0.00000 -0.00700 -0.00711 1.74002 A25 1.57614 0.00007 0.00000 -0.01010 -0.01026 1.56588 A26 1.32127 0.00015 0.00000 -0.01382 -0.01384 1.30743 A27 0.85399 0.00054 0.00000 0.01049 0.01068 0.86467 A28 1.90522 0.00004 0.00000 -0.00161 -0.00173 1.90349 A29 2.35612 0.00007 0.00000 -0.00293 -0.00288 2.35324 A30 1.60217 -0.00014 0.00000 0.00834 0.00833 1.61050 A31 2.02183 -0.00011 0.00000 0.00457 0.00462 2.02645 A32 1.54387 -0.00008 0.00000 -0.00404 -0.00412 1.53976 A33 1.88522 0.00012 0.00000 -0.00158 -0.00173 1.88348 A34 1.60075 0.00002 0.00000 -0.03031 -0.03050 1.57026 A35 2.03604 0.00028 0.00000 -0.01173 -0.01236 2.02368 A36 1.83853 0.00014 0.00000 -0.02429 -0.02483 1.81370 A37 1.62081 0.00004 0.00000 -0.01301 -0.01289 1.60792 A38 2.05759 -0.00010 0.00000 0.00327 0.00347 2.06107 A39 2.11166 -0.00007 0.00000 -0.00940 -0.00999 2.10167 A40 2.10285 0.00012 0.00000 0.00484 0.00519 2.10804 A41 1.55380 0.00022 0.00000 0.02310 0.02314 1.57694 A42 2.04997 0.00023 0.00000 -0.02777 -0.02774 2.02223 A43 1.78883 0.00037 0.00000 0.03293 0.03308 1.82191 A44 1.63848 -0.00005 0.00000 -0.03309 -0.03296 1.60552 A45 2.06071 -0.00017 0.00000 0.00038 0.00041 2.06112 A46 2.10957 -0.00006 0.00000 -0.00711 -0.00687 2.10270 A47 2.10284 0.00018 0.00000 0.00440 0.00398 2.10682 A48 1.73098 0.00028 0.00000 0.01507 0.01522 1.74620 A49 2.18400 0.00070 0.00000 0.02332 0.02355 2.20756 A50 1.42979 0.00016 0.00000 -0.01259 -0.01267 1.41712 A51 2.08641 -0.00018 0.00000 0.00029 -0.00013 2.08628 A52 2.10096 -0.00017 0.00000 0.00089 0.00106 2.10202 A53 2.02868 -0.00016 0.00000 -0.00733 -0.00725 2.02143 A54 1.97870 -0.00012 0.00000 0.00206 0.00205 1.98075 A55 1.92072 0.00008 0.00000 0.00306 0.00299 1.92372 A56 1.87708 0.00008 0.00000 -0.00326 -0.00332 1.87376 A57 1.92017 0.00023 0.00000 0.00085 0.00089 1.92106 A58 1.90648 -0.00004 0.00000 -0.00167 -0.00169 1.90479 A59 1.85613 -0.00024 0.00000 -0.00140 -0.00131 1.85482 A60 1.97898 -0.00011 0.00000 0.00167 0.00190 1.98088 A61 1.91896 0.00000 0.00000 0.00088 0.00057 1.91953 A62 1.90603 0.00009 0.00000 -0.00050 -0.00056 1.90547 A63 1.92209 0.00025 0.00000 0.00312 0.00307 1.92516 A64 1.87587 -0.00006 0.00000 -0.00348 -0.00350 1.87237 A65 1.85740 -0.00017 0.00000 -0.00207 -0.00187 1.85553 A66 1.77229 0.00009 0.00000 -0.03142 -0.03110 1.74120 A67 2.23533 0.00043 0.00000 -0.03513 -0.03541 2.19992 A68 1.42225 0.00018 0.00000 -0.00822 -0.00778 1.41447 A69 2.06983 -0.00011 0.00000 0.02037 0.01906 2.08889 A70 2.09265 -0.00017 0.00000 0.01226 0.01099 2.10364 A71 2.01826 -0.00016 0.00000 0.00662 0.00537 2.02363 A72 1.86955 -0.00047 0.00000 -0.00756 -0.00768 1.86187 A73 2.20218 -0.00031 0.00000 -0.00891 -0.00904 2.19315 A74 1.85200 -0.00047 0.00000 0.01092 0.01073 1.86273 A75 2.17916 -0.00035 0.00000 0.01434 0.01420 2.19336 D1 0.02368 0.00005 0.00000 -0.01637 -0.01647 0.00720 D2 2.60664 -0.00046 0.00000 0.06924 0.06926 2.67590 D3 -1.82120 0.00009 0.00000 -0.00581 -0.00578 -1.82698 D4 -1.94170 -0.00004 0.00000 0.00193 0.00209 -1.93961 D5 -2.35943 -0.00025 0.00000 0.01280 0.01270 -2.34673 D6 -3.12053 0.00018 0.00000 -0.01225 -0.01236 -3.13289 D7 -0.53757 -0.00032 0.00000 0.07336 0.07337 -0.46420 D8 1.31778 0.00023 0.00000 -0.00169 -0.00167 1.31611 D9 1.19727 0.00009 0.00000 0.00606 0.00621 1.20348 D10 0.77955 -0.00012 0.00000 0.01693 0.01681 0.79636 D11 1.57385 -0.00004 0.00000 -0.01589 -0.01590 1.55795 D12 -2.12638 -0.00054 0.00000 0.06972 0.06984 -2.05654 D13 -0.27103 0.00001 0.00000 -0.00534 -0.00520 -0.27623 D14 -0.39154 -0.00012 0.00000 0.00241 0.00267 -0.38886 D15 -0.80927 -0.00033 0.00000 0.01328 0.01328 -0.79598 D16 -0.02468 -0.00014 0.00000 0.00974 0.00973 -0.01495 D17 3.11898 -0.00025 0.00000 0.00646 0.00648 3.12546 D18 -1.61377 -0.00002 0.00000 -0.00507 -0.00506 -1.61883 D19 -0.06568 -0.00011 0.00000 -0.00289 -0.00314 -0.06881 D20 1.84036 -0.00008 0.00000 -0.00659 -0.00671 1.83365 D21 -0.01310 0.00006 0.00000 0.01607 0.01614 0.00305 D22 2.61635 -0.00079 0.00000 0.01368 0.01394 2.63029 D23 -2.34047 -0.00041 0.00000 0.01522 0.01538 -2.32510 D24 -1.87127 -0.00016 0.00000 0.01850 0.01866 -1.85261 D25 -1.86706 -0.00017 0.00000 0.01944 0.01959 -1.84748 D26 -2.56073 0.00071 0.00000 -0.07026 -0.07081 -2.63154 D27 0.06871 -0.00015 0.00000 -0.07264 -0.07301 -0.00430 D28 1.39507 0.00024 0.00000 -0.07111 -0.07157 1.32350 D29 1.86427 0.00049 0.00000 -0.06783 -0.06829 1.79599 D30 1.86848 0.00047 0.00000 -0.06688 -0.06736 1.80112 D31 2.33672 0.00044 0.00000 -0.01016 -0.01038 2.32634 D32 -1.31702 -0.00042 0.00000 -0.01254 -0.01259 -1.32961 D33 0.00934 -0.00003 0.00000 -0.01101 -0.01115 -0.00181 D34 0.47854 0.00022 0.00000 -0.00773 -0.00786 0.47068 D35 0.48275 0.00020 0.00000 -0.00678 -0.00694 0.47581 D36 1.85973 0.00024 0.00000 -0.00555 -0.00565 1.85408 D37 -1.79401 -0.00062 0.00000 -0.00794 -0.00786 -1.80187 D38 -0.46765 -0.00023 0.00000 -0.00640 -0.00642 -0.47407 D39 0.00155 0.00002 0.00000 -0.00312 -0.00313 -0.00158 D40 0.00576 0.00000 0.00000 -0.00218 -0.00221 0.00355 D41 1.85768 0.00027 0.00000 -0.01062 -0.01064 1.84704 D42 -1.79605 -0.00059 0.00000 -0.01300 -0.01285 -1.80890 D43 -0.46969 -0.00020 0.00000 -0.01147 -0.01141 -0.48110 D44 -0.00049 0.00005 0.00000 -0.00819 -0.00812 -0.00862 D45 0.00372 0.00004 0.00000 -0.00724 -0.00720 -0.00348 D46 1.94790 -0.00003 0.00000 0.02087 0.02067 1.96858 D47 -2.13168 0.00002 0.00000 -0.01461 -0.01438 -2.14606 D48 -0.01793 0.00006 0.00000 0.02146 0.02135 0.00342 D49 2.18567 0.00011 0.00000 -0.01402 -0.01370 2.17197 D50 2.67749 0.00019 0.00000 0.00424 0.00410 2.68159 D51 -1.40209 0.00024 0.00000 -0.03124 -0.03096 -1.43304 D52 0.87208 -0.00004 0.00000 0.00081 0.00065 0.87273 D53 -1.07217 -0.00004 0.00000 0.00254 0.00243 -1.06974 D54 -0.00148 -0.00015 0.00000 -0.01090 -0.01088 -0.01236 D55 -3.13781 -0.00029 0.00000 -0.01950 -0.01937 3.12601 D56 -1.55467 -0.00001 0.00000 -0.00947 -0.00935 -1.56402 D57 -2.66149 0.00057 0.00000 -0.01192 -0.01200 -2.67349 D58 0.48537 0.00043 0.00000 -0.02051 -0.02049 0.46488 D59 2.06851 0.00071 0.00000 -0.01049 -0.01047 2.05804 D60 1.82279 -0.00014 0.00000 0.00180 0.00162 1.82442 D61 -1.31354 -0.00029 0.00000 -0.00679 -0.00687 -1.32040 D62 0.26960 -0.00001 0.00000 0.00323 0.00315 0.27275 D63 1.93707 0.00000 0.00000 0.00260 0.00249 1.93956 D64 -1.19926 -0.00015 0.00000 -0.00600 -0.00600 -1.20526 D65 0.38388 0.00013 0.00000 0.00403 0.00402 0.38790 D66 2.33841 0.00031 0.00000 0.00987 0.00989 2.34830 D67 -0.79792 0.00016 0.00000 0.00128 0.00140 -0.79652 D68 0.78522 0.00044 0.00000 0.01130 0.01142 0.79664 D69 -0.01764 0.00006 0.00000 0.02079 0.02107 0.00342 D70 -2.19428 -0.00009 0.00000 0.02425 0.02450 -2.16978 D71 -1.97673 0.00015 0.00000 0.01412 0.01433 -1.96240 D72 2.12982 0.00000 0.00000 0.01758 0.01777 2.14758 D73 -2.68961 -0.00014 0.00000 0.00966 0.00978 -2.67983 D74 1.41694 -0.00029 0.00000 0.01313 0.01322 1.43015 D75 1.06871 0.00000 0.00000 0.00395 0.00398 1.07270 D76 -0.87504 0.00001 0.00000 0.00443 0.00431 -0.87072 D77 0.01640 0.00018 0.00000 0.00050 0.00046 0.01686 D78 -3.12933 0.00029 0.00000 0.00723 0.00714 -3.12219 D79 1.61106 0.00000 0.00000 0.00795 0.00788 1.61895 D80 0.07951 0.00018 0.00000 -0.00839 -0.00843 0.07109 D81 -1.82511 0.00013 0.00000 -0.00653 -0.00643 -1.83154 D82 -0.99408 0.00033 0.00000 -0.03727 -0.03666 -1.03074 D83 1.02694 -0.00047 0.00000 0.00186 0.00173 1.02867 D84 0.00957 -0.00003 0.00000 -0.01142 -0.01141 -0.00183 D85 0.34991 0.00023 0.00000 -0.01059 -0.01054 0.33937 D86 -0.85485 0.00074 0.00000 -0.01466 -0.01449 -0.86934 D87 2.13550 0.00039 0.00000 -0.03171 -0.03157 2.10393 D88 -0.33555 -0.00026 0.00000 -0.00726 -0.00709 -0.34264 D89 0.00478 0.00000 0.00000 -0.00643 -0.00622 -0.00144 D90 -1.19998 0.00051 0.00000 -0.01050 -0.01017 -1.21015 D91 1.79037 0.00016 0.00000 -0.02754 -0.02725 1.76312 D92 0.84942 -0.00067 0.00000 0.02065 0.02051 0.86992 D93 1.18975 -0.00041 0.00000 0.02148 0.02137 1.21113 D94 -0.01501 0.00010 0.00000 0.01741 0.01742 0.00241 D95 2.97534 -0.00025 0.00000 0.00037 0.00034 2.97569 D96 -2.13352 -0.00037 0.00000 0.02934 0.02911 -2.10442 D97 -1.79319 -0.00011 0.00000 0.03018 0.02997 -1.76321 D98 -2.99795 0.00040 0.00000 0.02610 0.02602 -2.97193 D99 -0.00760 0.00005 0.00000 0.00906 0.00894 0.00135 D100 0.64433 0.00062 0.00000 -0.04228 -0.04287 0.60146 D101 -2.98828 -0.00041 0.00000 0.04731 0.04755 -2.94073 D102 -2.65508 0.00030 0.00000 -0.05228 -0.05295 -2.70802 D103 -0.00451 -0.00073 0.00000 0.03731 0.03748 0.03297 D104 -0.60988 -0.00080 0.00000 0.00339 0.00337 -0.60651 D105 2.93149 0.00068 0.00000 0.02255 0.02260 2.95408 D106 2.68235 -0.00043 0.00000 0.02140 0.02147 2.70382 D107 -0.05947 0.00106 0.00000 0.04056 0.04070 -0.01877 D108 -1.14204 0.00006 0.00000 -0.00997 -0.01000 -1.15204 D109 1.01673 0.00033 0.00000 -0.00503 -0.00504 1.01169 D110 3.03164 0.00013 0.00000 -0.00691 -0.00687 3.02478 D111 -1.22418 -0.00014 0.00000 -0.01862 -0.01884 -1.24301 D112 0.93459 0.00013 0.00000 -0.01368 -0.01388 0.92071 D113 2.94951 -0.00007 0.00000 -0.01556 -0.01571 2.93380 D114 0.57447 0.00078 0.00000 0.00679 0.00676 0.58122 D115 2.73323 0.00105 0.00000 0.01173 0.01172 2.74495 D116 -1.53504 0.00085 0.00000 0.00986 0.00989 -1.52515 D117 -2.95081 -0.00065 0.00000 -0.00985 -0.00984 -2.96066 D118 -0.79205 -0.00038 0.00000 -0.00491 -0.00488 -0.79693 D119 1.22287 -0.00059 0.00000 -0.00678 -0.00671 1.21616 D120 0.02997 -0.00009 0.00000 -0.03407 -0.03386 -0.00389 D121 2.19011 0.00015 0.00000 -0.02810 -0.02802 2.16209 D122 -2.06120 0.00000 0.00000 -0.03038 -0.03026 -2.09147 D123 -2.12909 -0.00028 0.00000 -0.04021 -0.03997 -2.16906 D124 0.03104 -0.00004 0.00000 -0.03425 -0.03412 -0.00308 D125 2.06292 -0.00019 0.00000 -0.03653 -0.03637 2.02655 D126 2.12281 -0.00009 0.00000 -0.03803 -0.03792 2.08489 D127 -2.00024 0.00015 0.00000 -0.03207 -0.03207 -2.03231 D128 0.03163 -0.00001 0.00000 -0.03435 -0.03432 -0.00269 D129 -0.75859 0.00021 0.00000 0.02124 0.02123 -0.73737 D130 -0.38831 0.00005 0.00000 0.02620 0.02612 -0.36218 D131 1.43386 0.00028 0.00000 0.02664 0.02663 1.46049 D132 1.80415 0.00012 0.00000 0.03161 0.03153 1.83567 D133 -2.78670 0.00022 0.00000 0.02431 0.02435 -2.76236 D134 -2.41642 0.00005 0.00000 0.02927 0.02924 -2.38718 D135 1.15499 -0.00021 0.00000 -0.00533 -0.00545 1.14954 D136 1.24773 0.00001 0.00000 -0.00930 -0.00919 1.23855 D137 -0.62542 -0.00060 0.00000 0.05031 0.05076 -0.57466 D138 2.98676 0.00039 0.00000 -0.03689 -0.03699 2.94977 D139 -1.00344 -0.00031 0.00000 -0.01008 -0.00995 -1.01339 D140 -0.91069 -0.00010 0.00000 -0.01405 -0.01369 -0.92438 D141 -2.78384 -0.00070 0.00000 0.04556 0.04625 -2.73759 D142 0.82833 0.00029 0.00000 -0.04164 -0.04149 0.78684 D143 -3.01991 -0.00021 0.00000 -0.00732 -0.00739 -3.02730 D144 -2.92716 0.00001 0.00000 -0.01130 -0.01113 -2.93829 D145 1.48287 -0.00059 0.00000 0.04832 0.04882 1.53168 D146 -1.18814 0.00040 0.00000 -0.03889 -0.03893 -1.22707 D147 -1.48529 -0.00012 0.00000 0.02896 0.02901 -1.45628 D148 -1.85906 0.00000 0.00000 0.02668 0.02677 -1.83230 D149 0.70764 -0.00009 0.00000 0.03394 0.03405 0.74168 D150 0.33386 0.00003 0.00000 0.03166 0.03180 0.36566 D151 2.73572 -0.00013 0.00000 0.03027 0.03044 2.76616 D152 2.36195 -0.00001 0.00000 0.02799 0.02819 2.39014 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.081061 0.001800 NO RMS Displacement 0.014972 0.001200 NO Predicted change in Energy= 9.380398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443621 -1.109738 -0.236343 2 6 0 0.304035 -0.697671 -1.098870 3 6 0 0.274429 0.712574 -1.097950 4 6 0 1.399849 1.169428 -0.237206 5 8 0 2.073746 0.042886 0.275670 6 1 0 -0.036540 -1.345529 -1.909630 7 1 0 -0.090275 1.345048 -1.911103 8 8 0 1.840260 2.257292 0.097760 9 8 0 1.924049 -2.179368 0.102879 10 6 0 -2.296460 -0.743743 -0.661821 11 6 0 -2.321207 0.651815 -0.666509 12 6 0 -1.393582 1.328304 0.127191 13 6 0 -0.983738 0.746090 1.436061 14 6 0 -0.955475 -0.775749 1.440876 15 6 0 -1.348147 -1.381051 0.137971 16 1 0 -2.896022 -1.313561 -1.386198 17 1 0 -2.941107 1.196083 -1.393339 18 1 0 -1.257968 2.417246 0.022570 19 1 0 0.018060 1.151422 1.744917 20 1 0 0.062134 -1.140011 1.749232 21 1 0 -1.163638 -2.462388 0.033643 22 1 0 -1.720774 1.104070 2.208550 23 1 0 -1.676611 -1.156674 2.217566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487417 0.000000 3 C 2.330279 1.410556 0.000000 4 C 2.279587 2.330093 1.488679 0.000000 5 O 1.409879 2.360013 2.360689 1.409352 0.000000 6 H 2.246412 1.092265 2.234125 3.344432 3.340141 7 H 3.344194 2.233362 1.092818 2.247942 3.340746 8 O 3.406735 3.538887 2.503539 1.220497 2.233777 9 O 1.220651 2.502812 3.539288 3.406593 2.233983 10 C 3.781956 2.637368 2.986727 4.183685 4.538323 11 C 4.178762 2.983278 2.631950 3.781333 4.535869 12 C 3.758448 2.913710 2.159249 2.821575 3.700906 13 C 3.483261 3.188837 2.829368 2.942877 3.345028 14 C 2.946231 2.835978 3.189578 3.485287 3.347245 15 C 2.829787 2.174049 2.922930 3.767915 3.708896 16 H 4.494020 3.271429 3.773602 5.093126 5.412980 17 H 5.087367 3.768815 3.265074 4.492356 5.409640 18 H 4.450308 3.660627 2.551414 2.947631 4.099020 19 H 3.327231 3.404123 2.887942 2.416294 2.759236 20 H 2.419077 2.892381 3.403466 3.326999 2.759930 21 H 2.949637 2.559468 3.664549 4.453640 4.100687 22 H 4.570760 4.276114 3.881630 3.965386 4.388681 23 H 3.969852 3.890038 4.277066 4.571790 4.390340 6 7 8 9 10 6 H 0.000000 7 H 2.691114 0.000000 8 O 4.531260 2.931670 0.000000 9 O 2.930766 4.531570 4.437454 0.000000 10 C 2.650737 3.284967 5.166782 4.523105 0.000000 11 C 3.279396 2.647007 4.525425 5.160402 1.395786 12 C 3.624857 2.419408 3.364761 4.828149 2.393974 13 C 4.057795 3.515755 3.471275 4.334847 2.888590 14 C 3.520650 4.059817 4.338137 3.471605 2.494113 15 C 2.431921 3.634909 4.837882 3.368354 1.394678 16 H 2.907170 3.900763 6.114368 5.118599 1.099495 17 H 3.893951 2.901296 5.119670 6.107543 2.171086 18 H 4.402699 2.500441 3.103266 5.591112 3.396867 19 H 4.426450 3.662746 2.693787 4.174116 3.839406 20 H 3.665957 4.426827 4.175016 2.693969 3.396052 21 H 2.508791 4.408029 5.594899 3.101404 2.172716 22 H 5.079034 4.437132 4.297246 5.338497 3.461916 23 H 4.445137 5.081436 5.340143 4.299135 2.974154 11 12 13 14 15 11 C 0.000000 12 C 1.395739 0.000000 13 C 2.493694 1.489995 0.000000 14 C 2.888638 2.518877 1.522108 0.000000 15 C 2.393027 2.709758 2.518444 1.489343 0.000000 16 H 2.170500 3.395162 3.982981 3.470924 2.173376 17 H 1.099448 2.173553 3.469769 3.982918 3.394710 18 H 2.173028 1.102330 2.205884 3.506894 3.801120 19 H 3.396579 2.154311 1.123960 2.180413 3.295788 20 H 3.837546 3.292825 2.179288 1.123965 2.154798 21 H 3.395355 3.798811 3.506204 2.206442 1.101915 22 H 2.971703 2.118818 1.126105 2.169960 3.256068 23 H 3.464683 3.259584 2.170561 1.126228 2.117298 16 17 18 19 20 16 H 0.000000 17 H 2.510059 0.000000 18 H 4.311237 2.515749 0.000000 19 H 4.936791 4.313620 2.489385 0.000000 20 H 4.314131 4.934830 4.168705 2.291861 0.000000 21 H 2.517321 4.310462 4.880557 4.169471 2.488864 22 H 4.488693 3.804115 2.591743 1.800206 2.902694 23 H 3.807715 4.491442 4.214994 2.902175 1.800791 21 22 23 21 H 0.000000 22 H 4.214290 0.000000 23 H 2.595679 2.261193 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 1.420903 -1.143145 -0.240256 2 6 0 0.290139 -0.703938 -1.101000 3 6 0 0.292148 0.706611 -1.097294 4 6 0 1.428222 1.136427 -0.236620 5 8 0 2.077117 -0.005945 0.273473 6 1 0 -0.065528 -1.342397 -1.912735 7 1 0 -0.058948 1.348707 -1.908894 8 8 0 1.893176 2.213484 0.100100 9 8 0 1.877512 -2.223941 0.096459 10 6 0 -2.310380 -0.692584 -0.661818 11 6 0 -2.303847 0.703185 -0.663753 12 6 0 -1.360650 1.357145 0.130477 13 6 0 -0.962896 0.763306 1.437853 14 6 0 -0.968744 -0.758790 1.439664 15 6 0 -1.375940 -1.352564 0.135913 16 1 0 -2.923150 -1.247389 -1.386797 17 1 0 -2.911983 1.262644 -1.388986 18 1 0 -1.200750 2.442979 0.027872 19 1 0 0.047984 1.145475 1.746645 20 1 0 0.040695 -1.146374 1.746436 21 1 0 -1.215797 -2.437555 0.029311 22 1 0 -1.691097 1.136186 2.211672 23 1 0 -1.697606 -1.124993 2.216223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205317 0.8812903 0.6756674 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6103808220 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504192680178E-01 A.U. after 15 cycles Convg = 0.5247D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.89D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=3.55D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.50D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.11D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.08D-04 Max=5.71D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.54D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.17D-06 Max=2.05D-05 LinEq1: Iter= 8 NonCon= 52 RMS=3.23D-07 Max=3.15D-06 LinEq1: Iter= 9 NonCon= 9 RMS=6.02D-08 Max=7.35D-07 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.33D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276151 -0.000144218 0.000173977 2 6 -0.000951208 -0.001233017 0.000827038 3 6 -0.000630868 0.001196215 0.000396373 4 6 0.000041689 -0.000048457 -0.000064837 5 8 -0.000012937 -0.000048064 0.000033964 6 1 -0.000291400 -0.000102929 -0.000046558 7 1 0.000093103 0.000040036 -0.000085089 8 8 -0.000002236 0.000107123 0.000037941 9 8 -0.000010498 0.000115669 -0.000034156 10 6 -0.000452483 0.000456158 -0.000415135 11 6 -0.000265541 -0.000137649 -0.000186691 12 6 0.000603881 -0.000067895 -0.000207779 13 6 -0.000030254 0.000040808 0.000137827 14 6 -0.000031910 0.000083149 0.000253117 15 6 0.001786125 0.000167159 -0.000924441 16 1 0.000006501 -0.000042676 0.000022203 17 1 -0.000033767 -0.000036111 -0.000019136 18 1 0.000010335 0.000005579 -0.000041284 19 1 0.000049495 -0.000072326 0.000016900 20 1 0.000017370 -0.000109572 -0.000053851 21 1 -0.000202083 -0.000238686 0.000141904 22 1 -0.000032831 0.000031379 -0.000017486 23 1 0.000063370 0.000038325 0.000055199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786125 RMS 0.000396076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000740380 RMS 0.000100218 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03730 0.00062 0.00185 0.00370 0.00391 Eigenvalues --- 0.00442 0.00500 0.00763 0.00779 0.00815 Eigenvalues --- 0.00872 0.00945 0.01257 0.01287 0.01385 Eigenvalues --- 0.01408 0.01614 0.01635 0.01903 0.01942 Eigenvalues --- 0.02153 0.02498 0.03035 0.03270 0.03278 Eigenvalues --- 0.03722 0.03814 0.03912 0.04014 0.04426 Eigenvalues --- 0.04856 0.05536 0.05584 0.06463 0.07459 Eigenvalues --- 0.08955 0.10171 0.11758 0.11899 0.17164 Eigenvalues --- 0.21968 0.23684 0.24721 0.25758 0.27543 Eigenvalues --- 0.27675 0.28751 0.28993 0.30185 0.31051 Eigenvalues --- 0.33575 0.33608 0.34009 0.35771 0.36214 Eigenvalues --- 0.36685 0.37082 0.41611 0.45526 0.52533 Eigenvalues --- 0.64422 1.01660 1.01797 Eigenvectors required to have negative eigenvalues: R13 R8 R14 R9 R21 1 0.36984 0.36220 0.21932 0.21495 0.16996 R19 R12 R7 D22 D26 1 0.16671 0.14226 0.13994 0.13106 -0.12985 RFO step: Lambda0=2.628724855D-05 Lambda=-2.79563606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202925 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81081 0.00022 0.00000 0.00150 0.00150 2.81231 R2 2.66428 0.00010 0.00000 -0.00048 -0.00048 2.66380 R3 2.30670 -0.00009 0.00000 -0.00022 -0.00022 2.30648 R4 4.57139 -0.00009 0.00000 -0.00541 -0.00540 4.56599 R5 2.66556 0.00074 0.00000 -0.00082 -0.00083 2.66474 R6 2.06408 0.00028 0.00000 0.00060 0.00061 2.06469 R7 4.98390 -0.00010 0.00000 -0.00459 -0.00459 4.97931 R8 4.10836 -0.00055 0.00000 -0.00756 -0.00756 4.10080 R9 4.83669 -0.00016 0.00000 0.00082 0.00082 4.83751 R10 2.81320 0.00004 0.00000 -0.00097 -0.00097 2.81222 R11 2.06513 0.00010 0.00000 -0.00047 -0.00047 2.06465 R12 4.97366 -0.00006 0.00000 0.00605 0.00604 4.97971 R13 4.08039 -0.00027 0.00000 0.02138 0.02137 4.10175 R14 4.82147 -0.00014 0.00000 0.01670 0.01670 4.83817 R15 2.66329 0.00020 0.00000 0.00055 0.00055 2.66384 R16 2.30641 0.00009 0.00000 0.00007 0.00007 2.30648 R17 4.56613 -0.00005 0.00000 -0.00004 -0.00003 4.56610 R18 5.00917 -0.00005 0.00000 -0.01310 -0.01310 4.99607 R19 4.59567 -0.00031 0.00000 -0.01627 -0.01627 4.57940 R20 5.00212 0.00001 0.00000 -0.00602 -0.00601 4.99611 R21 4.57202 -0.00010 0.00000 0.00790 0.00790 4.57992 R22 5.09052 0.00000 0.00000 -0.00143 -0.00143 5.08909 R23 5.09086 -0.00003 0.00000 -0.00183 -0.00182 5.08904 R24 2.63765 0.00001 0.00000 0.00181 0.00182 2.63947 R25 2.63556 0.00058 0.00000 -0.00052 -0.00052 2.63504 R26 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R27 2.63756 0.00031 0.00000 -0.00258 -0.00258 2.63499 R28 2.07766 0.00001 0.00000 0.00007 0.00007 2.07773 R29 2.81568 0.00018 0.00000 -0.00046 -0.00046 2.81523 R30 2.08310 0.00007 0.00000 -0.00017 -0.00017 2.08293 R31 2.87637 0.00011 0.00000 -0.00005 -0.00005 2.87632 R32 2.12398 -0.00001 0.00000 0.00011 0.00011 2.12409 R33 2.12803 0.00002 0.00000 0.00012 0.00012 2.12815 R34 2.81445 0.00029 0.00000 0.00081 0.00081 2.81526 R35 2.12399 -0.00001 0.00000 0.00010 0.00010 2.12408 R36 2.12826 -0.00002 0.00000 -0.00012 -0.00012 2.12814 R37 2.08232 0.00021 0.00000 0.00064 0.00064 2.08296 A1 1.90342 -0.00005 0.00000 -0.00012 -0.00012 1.90330 A2 2.35386 0.00005 0.00000 -0.00031 -0.00031 2.35356 A3 1.61271 -0.00002 0.00000 -0.00093 -0.00094 1.61177 A4 2.02590 0.00001 0.00000 0.00042 0.00042 2.02633 A5 1.53818 -0.00003 0.00000 0.00056 0.00056 1.53873 A6 1.86782 -0.00005 0.00000 -0.00059 -0.00058 1.86724 A7 2.10018 0.00004 0.00000 0.00133 0.00133 2.10151 A8 2.28432 0.00016 0.00000 0.00166 0.00166 2.28598 A9 1.73682 0.00003 0.00000 0.00136 0.00136 1.73817 A10 1.56253 0.00003 0.00000 0.00174 0.00174 1.56427 A11 2.19807 -0.00002 0.00000 0.00065 0.00064 2.19871 A12 1.56746 -0.00009 0.00000 0.00085 0.00084 1.56830 A13 1.87333 0.00001 0.00000 0.00191 0.00191 1.87524 A14 2.31449 0.00007 0.00000 0.00173 0.00173 2.31621 A15 1.30848 -0.00001 0.00000 -0.00507 -0.00507 1.30342 A16 0.86218 0.00018 0.00000 0.00019 0.00019 0.86237 A17 1.86641 -0.00007 0.00000 0.00088 0.00087 1.86728 A18 2.19586 0.00004 0.00000 0.00296 0.00294 2.19880 A19 1.56852 -0.00006 0.00000 -0.00031 -0.00030 1.56822 A20 1.87725 -0.00004 0.00000 -0.00215 -0.00216 1.87509 A21 2.31975 -0.00001 0.00000 -0.00375 -0.00375 2.31600 A22 2.10007 0.00000 0.00000 0.00154 0.00150 2.10157 A23 2.28877 0.00011 0.00000 -0.00288 -0.00289 2.28588 A24 1.74002 0.00003 0.00000 -0.00190 -0.00190 1.73812 A25 1.56588 0.00005 0.00000 -0.00164 -0.00164 1.56423 A26 1.30743 0.00001 0.00000 -0.00411 -0.00411 1.30332 A27 0.86467 0.00008 0.00000 -0.00241 -0.00241 0.86227 A28 1.90349 0.00001 0.00000 -0.00019 -0.00019 1.90330 A29 2.35324 -0.00002 0.00000 0.00035 0.00035 2.35359 A30 1.61050 0.00001 0.00000 0.00131 0.00131 1.61181 A31 2.02645 0.00001 0.00000 -0.00016 -0.00016 2.02630 A32 1.53976 -0.00003 0.00000 -0.00105 -0.00105 1.53871 A33 1.88348 0.00016 0.00000 0.00003 0.00003 1.88351 A34 1.57026 0.00010 0.00000 0.00319 0.00319 1.57344 A35 2.02368 0.00002 0.00000 -0.00300 -0.00300 2.02068 A36 1.81370 0.00015 0.00000 0.00506 0.00506 1.81876 A37 1.60792 -0.00004 0.00000 -0.00382 -0.00382 1.60410 A38 2.06107 0.00000 0.00000 0.00043 0.00044 2.06150 A39 2.10167 0.00002 0.00000 -0.00036 -0.00036 2.10131 A40 2.10804 -0.00002 0.00000 -0.00026 -0.00026 2.10778 A41 1.57694 0.00004 0.00000 -0.00372 -0.00372 1.57322 A42 2.02223 0.00003 0.00000 -0.00148 -0.00149 2.02074 A43 1.82191 0.00006 0.00000 -0.00338 -0.00339 1.81852 A44 1.60552 0.00001 0.00000 -0.00134 -0.00134 1.60418 A45 2.06112 -0.00001 0.00000 0.00040 0.00040 2.06151 A46 2.10270 -0.00003 0.00000 -0.00140 -0.00141 2.10129 A47 2.10682 0.00004 0.00000 0.00097 0.00098 2.10780 A48 1.74620 0.00000 0.00000 -0.00443 -0.00442 1.74178 A49 2.20756 0.00004 0.00000 -0.00531 -0.00531 2.20225 A50 1.41712 -0.00001 0.00000 -0.00019 -0.00018 1.41694 A51 2.08628 0.00003 0.00000 0.00283 0.00280 2.08908 A52 2.10202 -0.00006 0.00000 0.00084 0.00082 2.10284 A53 2.02143 0.00002 0.00000 0.00071 0.00069 2.02212 A54 1.98075 0.00005 0.00000 0.00049 0.00050 1.98125 A55 1.92372 0.00002 0.00000 0.00044 0.00044 1.92416 A56 1.87376 -0.00003 0.00000 -0.00076 -0.00076 1.87300 A57 1.92106 -0.00004 0.00000 -0.00075 -0.00075 1.92031 A58 1.90479 0.00000 0.00000 0.00035 0.00035 1.90514 A59 1.85482 0.00001 0.00000 0.00021 0.00021 1.85503 A60 1.98088 -0.00001 0.00000 0.00036 0.00036 1.98124 A61 1.91953 0.00007 0.00000 0.00078 0.00078 1.92031 A62 1.90547 -0.00006 0.00000 -0.00034 -0.00034 1.90514 A63 1.92516 -0.00004 0.00000 -0.00100 -0.00100 1.92416 A64 1.87237 0.00006 0.00000 0.00063 0.00063 1.87300 A65 1.85553 -0.00003 0.00000 -0.00050 -0.00049 1.85504 A66 1.74120 0.00005 0.00000 0.00078 0.00078 1.74198 A67 2.19992 0.00016 0.00000 0.00258 0.00258 2.20250 A68 1.41447 0.00005 0.00000 0.00251 0.00251 1.41698 A69 2.08889 -0.00008 0.00000 0.00012 0.00011 2.08900 A70 2.10364 -0.00001 0.00000 -0.00084 -0.00085 2.10279 A71 2.02363 0.00001 0.00000 -0.00155 -0.00156 2.02206 A72 1.86187 -0.00005 0.00000 0.00250 0.00250 1.86437 A73 2.19315 -0.00002 0.00000 0.00219 0.00219 2.19534 A74 1.86273 -0.00003 0.00000 0.00156 0.00156 1.86428 A75 2.19336 0.00000 0.00000 0.00188 0.00188 2.19524 D1 0.00720 0.00002 0.00000 0.00279 0.00278 0.00999 D2 2.67590 -0.00005 0.00000 0.00548 0.00549 2.68138 D3 -1.82698 0.00011 0.00000 0.00123 0.00124 -1.82574 D4 -1.93961 0.00001 0.00000 0.00035 0.00035 -1.93926 D5 -2.34673 -0.00005 0.00000 0.00034 0.00034 -2.34639 D6 -3.13289 0.00002 0.00000 0.00420 0.00420 -3.12869 D7 -0.46420 -0.00004 0.00000 0.00690 0.00690 -0.45730 D8 1.31611 0.00011 0.00000 0.00265 0.00265 1.31877 D9 1.20348 0.00002 0.00000 0.00177 0.00176 1.20524 D10 0.79636 -0.00004 0.00000 0.00176 0.00176 0.79812 D11 1.55795 -0.00002 0.00000 0.00305 0.00305 1.56099 D12 -2.05654 -0.00009 0.00000 0.00575 0.00575 -2.05080 D13 -0.27623 0.00006 0.00000 0.00150 0.00150 -0.27473 D14 -0.38886 -0.00003 0.00000 0.00061 0.00061 -0.38826 D15 -0.79598 -0.00009 0.00000 0.00060 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2.02655 -0.00003 0.00000 0.00288 0.00288 2.02942 D126 2.08489 0.00001 0.00000 0.00365 0.00365 2.08853 D127 -2.03231 0.00001 0.00000 0.00320 0.00320 -2.02912 D128 -0.00269 -0.00002 0.00000 0.00285 0.00285 0.00016 D129 -0.73737 0.00001 0.00000 -0.00345 -0.00345 -0.74081 D130 -0.36218 0.00000 0.00000 -0.00241 -0.00241 -0.36459 D131 1.46049 0.00005 0.00000 -0.00303 -0.00303 1.45746 D132 1.83567 0.00004 0.00000 -0.00199 -0.00199 1.83368 D133 -2.76236 0.00003 0.00000 -0.00289 -0.00289 -2.76525 D134 -2.38718 0.00003 0.00000 -0.00185 -0.00185 -2.38903 D135 1.14954 0.00001 0.00000 0.00226 0.00226 1.15179 D136 1.23855 0.00001 0.00000 0.00329 0.00329 1.24184 D137 -0.57466 -0.00002 0.00000 0.00060 0.00060 -0.57406 D138 2.94977 0.00019 0.00000 0.00702 0.00702 2.95678 D139 -1.01339 -0.00005 0.00000 0.00174 0.00174 -1.01165 D140 -0.92438 -0.00004 0.00000 0.00277 0.00277 -0.92161 D141 -2.73759 -0.00008 0.00000 0.00009 0.00009 -2.73750 D142 0.78684 0.00013 0.00000 0.00650 0.00650 0.79334 D143 -3.02730 -0.00003 0.00000 0.00250 0.00249 -3.02481 D144 -2.93829 -0.00002 0.00000 0.00352 0.00352 -2.93476 D145 1.53168 -0.00006 0.00000 0.00084 0.00084 1.53253 D146 -1.22707 0.00015 0.00000 0.00725 0.00725 -1.21982 D147 -1.45628 -0.00006 0.00000 -0.00139 -0.00139 -1.45767 D148 -1.83230 0.00001 0.00000 -0.00160 -0.00160 -1.83390 D149 0.74168 -0.00004 0.00000 -0.00109 -0.00109 0.74060 D150 0.36566 0.00002 0.00000 -0.00129 -0.00129 0.36437 D151 2.76616 -0.00001 0.00000 -0.00112 -0.00112 2.76504 D152 2.39014 0.00005 0.00000 -0.00133 -0.00133 2.38881 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.011226 0.001800 NO RMS Displacement 0.002029 0.001200 NO Predicted change in Energy=-8.681014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444660 -1.110442 -0.234636 2 6 0 0.304151 -0.699424 -1.097809 3 6 0 0.276762 0.710426 -1.100489 4 6 0 1.400264 1.168757 -0.238914 5 8 0 2.074030 0.042799 0.276210 6 1 0 -0.040605 -1.349630 -1.905348 7 1 0 -0.093164 1.343738 -1.910287 8 8 0 1.839699 2.257103 0.095915 9 8 0 1.926121 -2.179607 0.104166 10 6 0 -2.294452 -0.742500 -0.663862 11 6 0 -2.321765 0.653979 -0.666348 12 6 0 -1.399522 1.330675 0.131043 13 6 0 -0.984346 0.746558 1.437107 14 6 0 -0.954645 -0.775232 1.439834 15 6 0 -1.346425 -1.379774 0.135820 16 1 0 -2.891225 -1.311890 -1.390860 17 1 0 -2.940278 1.196986 -1.395361 18 1 0 -1.261682 2.419175 0.025674 19 1 0 0.018462 1.151663 1.743187 20 1 0 0.063137 -1.139799 1.747443 21 1 0 -1.166401 -2.462498 0.034509 22 1 0 -1.719071 1.103227 2.212492 23 1 0 -1.675067 -1.157517 2.216427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488209 0.000000 3 C 2.330074 1.410118 0.000000 4 C 2.279636 2.330079 1.488165 0.000000 5 O 1.409623 2.360360 2.360338 1.409644 0.000000 6 H 2.248222 1.092586 2.234357 3.345950 3.342116 7 H 3.345999 2.234388 1.092567 2.248207 3.342146 8 O 3.406711 3.538918 2.503270 1.220536 2.233955 9 O 1.220534 2.503292 3.538907 3.406724 2.233957 10 C 3.781610 2.634938 2.985427 4.181436 4.536966 11 C 4.181569 2.985514 2.635149 3.781693 4.537066 12 C 3.765919 2.921281 2.170555 2.828761 3.707460 13 C 3.484716 3.190123 2.833918 2.945109 3.346136 14 C 2.944976 2.833716 3.190107 3.484665 3.346053 15 C 2.828416 2.170050 2.920981 3.765599 3.707147 16 H 4.491919 3.266714 3.769645 5.088956 5.409997 17 H 5.089125 3.769778 3.266962 4.492046 5.410137 18 H 4.455362 3.666021 2.560249 2.952881 4.103280 19 H 3.326101 3.402852 2.889273 2.416277 2.758072 20 H 2.416218 2.889201 3.402893 3.326103 2.758035 21 H 2.952649 2.559902 3.665841 4.455171 4.103087 22 H 4.571429 4.277975 3.887606 3.967863 4.388770 23 H 3.967698 3.887328 4.277941 4.571424 4.388728 6 7 8 9 10 6 H 0.000000 7 H 2.693885 0.000000 8 O 4.533114 2.931730 0.000000 9 O 2.931726 4.533154 4.437559 0.000000 10 C 2.643807 3.278968 5.163921 4.524199 0.000000 11 C 3.279216 2.643826 4.524250 5.164052 1.396748 12 C 3.630094 2.423587 3.369281 4.835566 2.393914 13 C 4.056680 3.515093 3.472143 4.337048 2.889245 14 C 3.515060 4.056537 4.336996 3.472044 2.494332 15 C 2.423312 3.629702 4.835271 3.369019 1.394405 16 H 2.896922 3.892469 6.109817 5.118091 1.099486 17 H 3.892743 2.897024 5.118197 6.109975 2.171126 18 H 4.407240 2.503986 3.106407 5.596163 3.396802 19 H 4.423998 3.660222 2.693029 4.174075 3.838138 20 H 3.660284 4.423955 4.174046 2.693004 3.395654 21 H 2.503785 4.406983 5.595984 3.106215 2.172238 22 H 5.078421 4.438324 4.298391 5.339424 3.465715 23 H 4.438176 5.078234 5.339455 4.298241 2.975222 11 12 13 14 15 11 C 0.000000 12 C 1.394375 0.000000 13 C 2.494351 1.489754 0.000000 14 C 2.889233 2.519065 1.522081 0.000000 15 C 2.393933 2.710973 2.519074 1.489770 0.000000 16 H 2.171139 3.394778 3.983816 3.471480 2.172963 17 H 1.099488 2.172950 3.471517 3.983806 3.394786 18 H 2.172231 1.102241 2.206062 3.506901 3.801490 19 H 3.395617 2.154468 1.124019 2.179881 3.294649 20 H 3.838202 3.294748 2.179879 1.124017 2.154480 21 H 3.396837 3.801556 3.506917 2.206048 1.102255 22 H 2.975363 2.118082 1.126168 2.170242 3.258331 23 H 3.465564 3.258197 2.170238 1.126165 2.118096 16 17 18 19 20 16 H 0.000000 17 H 2.509360 0.000000 18 H 4.310781 2.516102 0.000000 19 H 4.935344 4.313546 2.489018 0.000000 20 H 4.313562 4.935412 4.169644 2.291901 0.000000 21 H 2.516067 4.310800 4.882611 4.169609 2.489064 22 H 4.493426 3.810084 2.592894 1.800448 2.902361 23 H 3.809907 4.493268 4.214619 2.902465 1.800449 21 22 23 21 H 0.000000 22 H 4.214670 0.000000 23 H 2.592776 2.261175 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 1.425140 -1.139730 -0.238392 2 6 0 0.292058 -0.705084 -1.099771 3 6 0 0.292028 0.705035 -1.099871 4 6 0 1.424973 1.139906 -0.238501 5 8 0 2.077219 0.000147 0.273963 6 1 0 -0.065963 -1.347001 -1.908168 7 1 0 -0.066256 1.346884 -1.908181 8 8 0 1.885738 2.218906 0.097895 9 8 0 1.886064 -2.218652 0.098031 10 6 0 -2.306507 -0.698527 -0.663514 11 6 0 -2.306721 0.698221 -0.663446 12 6 0 -1.370817 1.355437 0.134322 13 6 0 -0.965899 0.760987 1.438944 14 6 0 -0.965729 -0.761094 1.438887 15 6 0 -1.370317 -1.355536 0.134141 16 1 0 -2.914859 -1.254902 -1.390992 17 1 0 -2.915226 1.254458 -1.390904 18 1 0 -1.211975 2.441249 0.030798 19 1 0 0.044851 1.145999 1.744835 20 1 0 0.045060 -1.145902 1.744900 21 1 0 -1.211425 -2.441362 0.030704 22 1 0 -1.692879 1.130425 2.215648 23 1 0 -1.692746 -1.130750 2.215449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200870 0.8808861 0.6754316 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5626356490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198479340E-01 A.U. after 14 cycles Convg = 0.3090D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000686 0.000001251 -0.000002844 2 6 -0.000003570 -0.000023620 0.000003676 3 6 -0.000027177 0.000023603 0.000021159 4 6 0.000007915 0.000001717 0.000000913 5 8 -0.000000019 0.000000969 0.000001100 6 1 0.000002778 -0.000000172 -0.000002689 7 1 -0.000000544 0.000001764 -0.000004835 8 8 -0.000000110 0.000000032 0.000000321 9 8 0.000000608 -0.000001912 0.000000603 10 6 -0.000007023 0.000010863 -0.000005538 11 6 -0.000009456 -0.000015158 -0.000009587 12 6 0.000036533 -0.000004090 -0.000015647 13 6 -0.000001563 0.000000476 0.000005154 14 6 0.000000402 0.000001450 0.000003001 15 6 0.000007549 -0.000004287 0.000000715 16 1 -0.000001693 0.000000661 0.000000516 17 1 -0.000000749 0.000000597 0.000001412 18 1 -0.000004948 0.000004522 0.000002699 19 1 -0.000000263 -0.000000024 -0.000000586 20 1 -0.000000117 0.000000389 0.000000345 21 1 -0.000000046 0.000001423 -0.000000753 22 1 0.000000764 -0.000000110 0.000000316 23 1 0.000000045 -0.000000343 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036533 RMS 0.000008373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013395 RMS 0.000002005 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.03649 0.00062 0.00185 0.00369 0.00392 Eigenvalues --- 0.00449 0.00500 0.00761 0.00779 0.00811 Eigenvalues --- 0.00874 0.00943 0.01252 0.01284 0.01381 Eigenvalues --- 0.01399 0.01608 0.01632 0.01903 0.01939 Eigenvalues --- 0.02152 0.02496 0.03034 0.03264 0.03274 Eigenvalues --- 0.03723 0.03818 0.03915 0.04012 0.04429 Eigenvalues --- 0.04855 0.05536 0.05590 0.06463 0.07463 Eigenvalues --- 0.08958 0.10172 0.11747 0.11903 0.17158 Eigenvalues --- 0.21973 0.23671 0.24732 0.25755 0.27555 Eigenvalues --- 0.27675 0.28771 0.29014 0.30192 0.31054 Eigenvalues --- 0.33583 0.33610 0.34010 0.35777 0.36213 Eigenvalues --- 0.36679 0.37060 0.41722 0.45545 0.52474 Eigenvalues --- 0.64373 1.01643 1.01775 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 R19 1 0.36586 0.36561 0.21818 0.21805 0.16728 R21 R7 R12 D26 D22 1 0.16715 0.14157 0.14150 -0.13095 0.13091 RFO step: Lambda0=9.620470455D-09 Lambda=-1.65368794D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81231 0.00000 0.00000 -0.00003 -0.00003 2.81227 R2 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56599 0.00000 0.00000 0.00004 0.00004 4.56603 R5 2.66474 0.00001 0.00000 -0.00001 -0.00001 2.66472 R6 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R7 4.97931 0.00000 0.00000 0.00028 0.00028 4.97959 R8 4.10080 0.00000 0.00000 0.00065 0.00065 4.10145 R9 4.83751 0.00000 0.00000 0.00053 0.00053 4.83805 R10 2.81222 0.00001 0.00000 0.00005 0.00005 2.81227 R11 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R12 4.97971 0.00000 0.00000 -0.00012 -0.00012 4.97959 R13 4.10175 -0.00001 0.00000 -0.00030 -0.00030 4.10145 R14 4.83817 0.00000 0.00000 -0.00012 -0.00012 4.83805 R15 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R16 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R17 4.56610 0.00000 0.00000 -0.00007 -0.00007 4.56603 R18 4.99607 0.00000 0.00000 -0.00003 -0.00003 4.99604 R19 4.57940 0.00000 0.00000 0.00029 0.00029 4.57969 R20 4.99611 0.00000 0.00000 -0.00006 -0.00006 4.99604 R21 4.57992 0.00000 0.00000 -0.00023 -0.00023 4.57969 R22 5.08909 0.00000 0.00000 0.00000 0.00000 5.08909 R23 5.08904 0.00000 0.00000 0.00005 0.00005 5.08908 R24 2.63947 -0.00001 0.00000 0.00002 0.00002 2.63950 R25 2.63504 0.00001 0.00000 -0.00005 -0.00005 2.63499 R26 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R27 2.63499 0.00001 0.00000 0.00000 0.00000 2.63499 R28 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R29 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R30 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R31 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R32 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R33 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R34 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R35 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R36 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R37 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A3 1.61177 0.00000 0.00000 0.00001 0.00001 1.61178 A4 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A5 1.53873 0.00000 0.00000 -0.00001 -0.00001 1.53872 A6 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A7 2.10151 0.00000 0.00000 0.00004 0.00004 2.10155 A8 2.28598 0.00000 0.00000 -0.00006 -0.00006 2.28593 A9 1.73817 0.00000 0.00000 -0.00002 -0.00002 1.73816 A10 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A11 2.19871 0.00000 0.00000 0.00006 0.00006 2.19878 A12 1.56830 0.00000 0.00000 -0.00004 -0.00004 1.56826 A13 1.87524 0.00000 0.00000 -0.00008 -0.00008 1.87516 A14 2.31621 0.00000 0.00000 -0.00013 -0.00013 2.31608 A15 1.30342 0.00000 0.00000 -0.00010 -0.00010 1.30332 A16 0.86237 0.00000 0.00000 -0.00008 -0.00008 0.86229 A17 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A18 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A19 1.56822 0.00000 0.00000 0.00004 0.00004 1.56826 A20 1.87509 0.00000 0.00000 0.00007 0.00007 1.87516 A21 2.31600 0.00000 0.00000 0.00008 0.00008 2.31608 A22 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A23 2.28588 0.00000 0.00000 0.00005 0.00005 2.28593 A24 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A25 1.56423 0.00000 0.00000 0.00004 0.00004 1.56427 A26 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A27 0.86227 0.00000 0.00000 0.00002 0.00002 0.86229 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A30 1.61181 0.00000 0.00000 -0.00003 -0.00003 1.61178 A31 2.02630 0.00000 0.00000 0.00002 0.00002 2.02631 A32 1.53871 0.00000 0.00000 0.00001 0.00001 1.53872 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.57344 0.00000 0.00000 -0.00011 -0.00011 1.57333 A35 2.02068 0.00000 0.00000 0.00002 0.00002 2.02070 A36 1.81876 0.00000 0.00000 -0.00011 -0.00011 1.81865 A37 1.60410 0.00000 0.00000 0.00003 0.00003 1.60413 A38 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A39 2.10131 0.00000 0.00000 -0.00003 -0.00003 2.10129 A40 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A41 1.57322 0.00000 0.00000 0.00011 0.00011 1.57333 A42 2.02074 0.00000 0.00000 -0.00004 -0.00004 2.02070 A43 1.81852 0.00000 0.00000 0.00013 0.00013 1.81865 A44 1.60418 0.00000 0.00000 -0.00005 -0.00005 1.60413 A45 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A46 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A47 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A48 1.74178 0.00000 0.00000 0.00005 0.00005 1.74184 A49 2.20225 0.00000 0.00000 0.00008 0.00008 2.20233 A50 1.41694 0.00000 0.00000 0.00005 0.00005 1.41699 A51 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08907 A52 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A53 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A54 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A55 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A56 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A57 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A58 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A59 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A60 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A61 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A62 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A63 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A64 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A65 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A66 1.74198 0.00000 0.00000 -0.00014 -0.00014 1.74184 A67 2.20250 0.00000 0.00000 -0.00017 -0.00017 2.20233 A68 1.41698 0.00000 0.00000 0.00001 0.00001 1.41699 A69 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A70 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A71 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A72 1.86437 0.00000 0.00000 0.00001 0.00001 1.86438 A73 2.19534 0.00000 0.00000 0.00000 0.00000 2.19533 A74 1.86428 0.00000 0.00000 0.00009 0.00009 1.86438 A75 2.19524 0.00000 0.00000 0.00010 0.00010 2.19533 D1 0.00999 0.00000 0.00000 -0.00006 -0.00006 0.00992 D2 2.68138 0.00000 0.00000 0.00020 0.00020 2.68159 D3 -1.82574 0.00000 0.00000 -0.00001 -0.00001 -1.82575 D4 -1.93926 0.00000 0.00000 0.00002 0.00002 -1.93924 D5 -2.34639 0.00000 0.00000 0.00007 0.00007 -2.34632 D6 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D7 -0.45730 0.00000 0.00000 0.00021 0.00021 -0.45709 D8 1.31877 0.00000 0.00000 0.00000 0.00000 1.31877 D9 1.20524 0.00000 0.00000 0.00003 0.00003 1.20527 D10 0.79812 0.00000 0.00000 0.00008 0.00008 0.79820 D11 1.56099 0.00000 0.00000 -0.00007 -0.00007 1.56092 D12 -2.05080 0.00000 0.00000 0.00020 0.00020 -2.05060 D13 -0.27473 0.00000 0.00000 -0.00001 -0.00001 -0.27475 D14 -0.38826 0.00000 0.00000 0.00002 0.00002 -0.38824 D15 -0.79538 0.00000 0.00000 0.00007 0.00007 -0.79531 D16 -0.01615 0.00000 0.00000 0.00002 0.00002 -0.01613 D17 3.12314 0.00000 0.00000 0.00001 0.00001 3.12316 D18 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0.00004 -2.67990 D74 1.43437 0.00000 0.00000 -0.00001 -0.00001 1.43436 D75 1.07159 0.00000 0.00000 0.00003 0.00003 1.07162 D76 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87134 D77 0.01610 0.00000 0.00000 0.00003 0.00003 0.01613 D78 -3.12320 0.00000 0.00000 0.00004 0.00004 -3.12316 D79 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D80 0.07008 0.00000 0.00000 -0.00002 -0.00002 0.07006 D81 -1.83230 0.00000 0.00000 -0.00002 -0.00002 -1.83231 D82 -1.03238 0.00000 0.00000 -0.00011 -0.00011 -1.03249 D83 1.03252 0.00000 0.00000 -0.00003 -0.00003 1.03249 D84 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D85 0.34077 0.00000 0.00000 -0.00005 -0.00005 0.34072 D86 -0.87215 0.00000 0.00000 -0.00003 -0.00003 -0.87218 D87 2.10097 0.00000 0.00000 -0.00003 -0.00003 2.10094 D88 -0.34069 0.00000 0.00000 -0.00003 -0.00003 -0.34072 D89 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D90 -1.21289 0.00000 0.00000 -0.00001 -0.00001 -1.21290 D91 1.76023 0.00000 0.00000 -0.00001 -0.00001 1.76022 D92 0.87212 0.00000 0.00000 0.00006 0.00005 0.87218 D93 1.21284 0.00000 0.00000 0.00006 0.00006 1.21290 D94 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D95 2.97304 0.00000 0.00000 0.00008 0.00008 2.97312 D96 -2.10095 0.00000 0.00000 0.00002 0.00002 -2.10094 D97 -1.76024 0.00000 0.00000 0.00002 0.00002 -1.76022 D98 -2.97315 0.00000 0.00000 0.00004 0.00004 -2.97312 D99 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D100 0.59985 0.00000 0.00000 -0.00017 -0.00017 0.59968 D101 -2.94919 0.00000 0.00000 0.00015 0.00015 -2.94904 D102 -2.71091 0.00000 0.00000 -0.00014 -0.00014 -2.71104 D103 0.02323 0.00000 0.00000 0.00019 0.00019 0.02342 D104 -0.59967 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D105 2.94883 0.00000 0.00000 0.00022 0.00022 2.94904 D106 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D107 -0.02363 0.00000 0.00000 0.00021 0.00021 -0.02342 D108 -1.15175 0.00000 0.00000 -0.00005 -0.00005 -1.15180 D109 1.01170 0.00000 0.00000 -0.00005 -0.00005 1.01165 D110 3.02484 0.00000 0.00000 -0.00005 -0.00005 3.02479 D111 -1.24174 0.00000 0.00000 -0.00008 -0.00008 -1.24182 D112 0.92171 0.00000 0.00000 -0.00008 -0.00008 0.92163 D113 2.93485 0.00000 0.00000 -0.00008 -0.00008 2.93477 D114 0.57380 0.00000 0.00000 0.00005 0.00005 0.57385 D115 2.73724 0.00000 0.00000 0.00005 0.00005 2.73730 D116 -1.53279 0.00000 0.00000 0.00005 0.00005 -1.53274 D117 -2.95653 0.00000 0.00000 -0.00016 -0.00016 -2.95669 D118 -0.79308 0.00000 0.00000 -0.00016 -0.00016 -0.79324 D119 1.22007 0.00000 0.00000 -0.00016 -0.00016 1.21990 D120 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D121 2.16569 0.00000 0.00000 -0.00015 -0.00015 2.16554 D122 -2.08822 0.00000 0.00000 -0.00016 -0.00016 -2.08838 D123 -2.16539 0.00000 0.00000 -0.00015 -0.00015 -2.16554 D124 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D125 2.02942 0.00000 0.00000 -0.00016 -0.00016 2.02927 D126 2.08853 0.00000 0.00000 -0.00015 -0.00015 2.08838 D127 -2.02912 0.00000 0.00000 -0.00015 -0.00015 -2.02927 D128 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D129 -0.74081 0.00000 0.00000 0.00008 0.00008 -0.74073 D130 -0.36459 0.00000 0.00000 0.00010 0.00010 -0.36449 D131 1.45746 0.00000 0.00000 0.00009 0.00009 1.45755 D132 1.83368 0.00000 0.00000 0.00010 0.00010 1.83378 D133 -2.76525 0.00000 0.00000 0.00009 0.00009 -2.76516 D134 -2.38903 0.00000 0.00000 0.00010 0.00010 -2.38893 D135 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D136 1.24184 0.00000 0.00000 -0.00002 -0.00002 1.24182 D137 -0.57406 0.00000 0.00000 0.00021 0.00021 -0.57385 D138 2.95678 0.00000 0.00000 -0.00010 -0.00010 2.95669 D139 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D140 -0.92161 0.00000 0.00000 -0.00002 -0.00002 -0.92163 D141 -2.73750 0.00000 0.00000 0.00021 0.00021 -2.73730 D142 0.79334 0.00000 0.00000 -0.00010 -0.00010 0.79324 D143 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D144 -2.93476 0.00000 0.00000 -0.00001 -0.00001 -2.93477 D145 1.53253 0.00000 0.00000 0.00022 0.00022 1.53274 D146 -1.21982 0.00000 0.00000 -0.00009 -0.00009 -1.21991 D147 -1.45767 0.00000 0.00000 0.00012 0.00012 -1.45755 D148 -1.83390 0.00000 0.00000 0.00011 0.00011 -1.83378 D149 0.74060 0.00000 0.00000 0.00013 0.00013 0.74073 D150 0.36437 0.00000 0.00000 0.00013 0.00013 0.36449 D151 2.76504 0.00000 0.00000 0.00012 0.00012 2.76516 D152 2.38881 0.00000 0.00000 0.00012 0.00012 2.38893 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.458203D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,20) 2.4162 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,10) 2.6349 -DE/DX = 0.0 ! ! R8 R(2,15) 2.1701 -DE/DX = 0.0 ! ! R9 R(2,21) 2.5599 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R11 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R12 R(3,11) 2.6351 -DE/DX = 0.0 ! ! R13 R(3,12) 2.1706 -DE/DX = 0.0 ! ! R14 R(3,18) 2.5602 -DE/DX = 0.0 ! ! R15 R(4,5) 1.4096 -DE/DX = 0.0 ! ! R16 R(4,8) 1.2205 -DE/DX = 0.0 ! ! R17 R(4,19) 2.4163 -DE/DX = 0.0 ! ! R18 R(6,10) 2.6438 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4233 -DE/DX = 0.0 ! ! R20 R(7,11) 2.6438 -DE/DX = 0.0 ! ! R21 R(7,12) 2.4236 -DE/DX = 0.0 ! ! R22 R(8,19) 2.693 -DE/DX = 0.0 ! ! R23 R(9,20) 2.693 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3967 -DE/DX = 0.0 ! ! R25 R(10,15) 1.3944 -DE/DX = 0.0 ! ! R26 R(10,16) 1.0995 -DE/DX = 0.0 ! ! R27 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R28 R(11,17) 1.0995 -DE/DX = 0.0 ! ! R29 R(12,13) 1.4898 -DE/DX = 0.0 ! ! R30 R(12,18) 1.1022 -DE/DX = 0.0 ! ! R31 R(13,14) 1.5221 -DE/DX = 0.0 ! ! R32 R(13,19) 1.124 -DE/DX = 0.0 ! ! R33 R(13,22) 1.1262 -DE/DX = 0.0 ! ! R34 R(14,15) 1.4898 -DE/DX = 0.0 ! ! R35 R(14,20) 1.124 -DE/DX = 0.0 ! ! R36 R(14,23) 1.1262 -DE/DX = 0.0 ! ! R37 R(15,21) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.051 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.8488 -DE/DX = 0.0 ! ! A3 A(2,1,20) 92.3478 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.1 -DE/DX = 0.0 ! ! A5 A(5,1,20) 88.1628 -DE/DX = 0.0 ! ! A6 A(1,2,3) 106.9848 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.4077 -DE/DX = 0.0 ! ! A8 A(1,2,10) 130.9773 -DE/DX = 0.0 ! ! A9 A(1,2,15) 99.5901 -DE/DX = 0.0 ! ! A10 A(1,2,21) 89.626 -DE/DX = 0.0 ! ! A11 A(3,2,6) 125.9771 -DE/DX = 0.0 ! ! A12 A(3,2,10) 89.8569 -DE/DX = 0.0 ! ! A13 A(3,2,15) 107.4435 -DE/DX = 0.0 ! ! A14 A(3,2,21) 132.7093 -DE/DX = 0.0 ! ! A15 A(6,2,21) 74.6804 -DE/DX = 0.0 ! ! A16 A(10,2,21) 49.4101 -DE/DX = 0.0 ! ! A17 A(2,3,4) 106.9875 -DE/DX = 0.0 ! ! A18 A(2,3,7) 125.9819 -DE/DX = 0.0 ! ! A19 A(2,3,11) 89.8524 -DE/DX = 0.0 ! ! A20 A(2,3,12) 107.435 -DE/DX = 0.0 ! ! A21 A(2,3,18) 132.6972 -DE/DX = 0.0 ! ! A22 A(4,3,7) 120.4113 -DE/DX = 0.0 ! ! A23 A(4,3,11) 130.9713 -DE/DX = 0.0 ! ! A24 A(4,3,12) 99.5872 -DE/DX = 0.0 ! ! A25 A(4,3,18) 89.624 -DE/DX = 0.0 ! ! A26 A(7,3,18) 74.6745 -DE/DX = 0.0 ! ! A27 A(11,3,18) 49.4044 -DE/DX = 0.0 ! ! A28 A(3,4,5) 109.0509 -DE/DX = 0.0 ! ! A29 A(3,4,8) 134.8507 -DE/DX = 0.0 ! ! A30 A(3,4,19) 92.3499 -DE/DX = 0.0 ! ! A31 A(5,4,8) 116.0982 -DE/DX = 0.0 ! ! A32 A(5,4,19) 88.1617 -DE/DX = 0.0 ! ! A33 A(1,5,4) 107.9172 -DE/DX = 0.0 ! ! A34 A(2,10,11) 90.1517 -DE/DX = 0.0 ! ! A35 A(2,10,16) 115.7765 -DE/DX = 0.0 ! ! A36 A(6,10,11) 104.2074 -DE/DX = 0.0 ! ! A37 A(6,10,16) 91.9081 -DE/DX = 0.0 ! ! A38 A(11,10,15) 118.1155 -DE/DX = 0.0 ! ! A39 A(11,10,16) 120.3964 -DE/DX = 0.0 ! ! A40 A(15,10,16) 120.7669 -DE/DX = 0.0 ! ! A41 A(3,11,10) 90.139 -DE/DX = 0.0 ! ! A42 A(3,11,17) 115.7798 -DE/DX = 0.0 ! ! A43 A(7,11,10) 104.1935 -DE/DX = 0.0 ! ! A44 A(7,11,17) 91.9129 -DE/DX = 0.0 ! ! A45 A(10,11,12) 118.116 -DE/DX = 0.0 ! ! A46 A(10,11,17) 120.395 -DE/DX = 0.0 ! ! A47 A(12,11,17) 120.768 -DE/DX = 0.0 ! ! A48 A(3,12,13) 99.7968 -DE/DX = 0.0 ! ! A49 A(7,12,13) 126.1795 -DE/DX = 0.0 ! ! A50 A(7,12,18) 81.1848 -DE/DX = 0.0 ! ! A51 A(11,12,13) 119.6957 -DE/DX = 0.0 ! ! A52 A(11,12,18) 120.484 -DE/DX = 0.0 ! ! A53 A(13,12,18) 115.8591 -DE/DX = 0.0 ! ! A54 A(12,13,14) 113.5171 -DE/DX = 0.0 ! ! A55 A(12,13,19) 110.2462 -DE/DX = 0.0 ! ! A56 A(12,13,22) 107.3149 -DE/DX = 0.0 ! ! A57 A(14,13,19) 110.0257 -DE/DX = 0.0 ! ! A58 A(14,13,22) 109.1563 -DE/DX = 0.0 ! ! A59 A(19,13,22) 106.2855 -DE/DX = 0.0 ! ! A60 A(13,14,15) 113.5168 -DE/DX = 0.0 ! ! A61 A(13,14,20) 110.0256 -DE/DX = 0.0 ! ! A62 A(13,14,23) 109.1562 -DE/DX = 0.0 ! ! A63 A(15,14,20) 110.2462 -DE/DX = 0.0 ! ! A64 A(15,14,23) 107.3151 -DE/DX = 0.0 ! ! A65 A(20,14,23) 106.2859 -DE/DX = 0.0 ! ! A66 A(2,15,14) 99.8079 -DE/DX = 0.0 ! ! A67 A(6,15,14) 126.1942 -DE/DX = 0.0 ! ! A68 A(6,15,21) 81.1871 -DE/DX = 0.0 ! ! A69 A(10,15,14) 119.6911 -DE/DX = 0.0 ! ! A70 A(10,15,21) 120.4811 -DE/DX = 0.0 ! ! A71 A(14,15,21) 115.8557 -DE/DX = 0.0 ! ! A72 A(4,19,13) 106.8206 -DE/DX = 0.0 ! ! A73 A(8,19,13) 125.7836 -DE/DX = 0.0 ! ! A74 A(1,20,14) 106.8156 -DE/DX = 0.0 ! ! A75 A(9,20,14) 125.7778 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.5723 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 153.6319 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -104.6072 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) -111.1116 -DE/DX = 0.0 ! ! D5 D(5,1,2,21) -134.4381 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -179.2607 -DE/DX = 0.0 ! ! D7 D(9,1,2,6) -26.2011 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 75.5598 -DE/DX = 0.0 ! ! D9 D(9,1,2,15) 69.0554 -DE/DX = 0.0 ! ! D10 D(9,1,2,21) 45.7289 -DE/DX = 0.0 ! ! D11 D(20,1,2,3) 89.4384 -DE/DX = 0.0 ! ! D12 D(20,1,2,6) -117.502 -DE/DX = 0.0 ! ! D13 D(20,1,2,10) -15.7411 -DE/DX = 0.0 ! ! D14 D(20,1,2,15) -22.2455 -DE/DX = 0.0 ! ! D15 D(20,1,2,21) -45.5719 -DE/DX = 0.0 ! ! D16 D(2,1,5,4) -0.9253 -DE/DX = 0.0 ! ! D17 D(9,1,5,4) 178.9428 -DE/DX = 0.0 ! ! D18 D(20,1,5,4) -92.7754 -DE/DX = 0.0 ! ! D19 D(2,1,20,14) -4.0131 -DE/DX = 0.0 ! ! D20 D(5,1,20,14) 104.985 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -0.0046 -DE/DX = 0.0 ! ! D22 D(1,2,3,7) 151.1474 -DE/DX = 0.0 ! ! D23 D(1,2,3,11) -133.2253 -DE/DX = 0.0 ! ! D24 D(1,2,3,12) -106.1736 -DE/DX = 0.0 ! ! D25 D(1,2,3,18) -105.8198 -DE/DX = 0.0 ! ! D26 D(6,2,3,4) -151.1333 -DE/DX = 0.0 ! ! D27 D(6,2,3,7) 0.0187 -DE/DX = 0.0 ! ! D28 D(6,2,3,11) 75.646 -DE/DX = 0.0 ! ! D29 D(6,2,3,12) 102.6977 -DE/DX = 0.0 ! ! D30 D(6,2,3,18) 103.0515 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) 133.2236 -DE/DX = 0.0 ! ! D32 D(10,2,3,7) -75.6244 -DE/DX = 0.0 ! ! D33 D(10,2,3,11) 0.0029 -DE/DX = 0.0 ! ! D34 D(10,2,3,12) 27.0546 -DE/DX = 0.0 ! ! D35 D(10,2,3,18) 27.4084 -DE/DX = 0.0 ! ! D36 D(15,2,3,4) 106.17 -DE/DX = 0.0 ! ! D37 D(15,2,3,7) -102.678 -DE/DX = 0.0 ! ! D38 D(15,2,3,11) -27.0506 -DE/DX = 0.0 ! ! D39 D(15,2,3,12) 0.001 -DE/DX = 0.0 ! ! D40 D(15,2,3,18) 0.3548 -DE/DX = 0.0 ! ! D41 D(21,2,3,4) 105.8178 -DE/DX = 0.0 ! ! D42 D(21,2,3,7) -103.0302 -DE/DX = 0.0 ! ! D43 D(21,2,3,11) -27.4029 -DE/DX = 0.0 ! ! D44 D(21,2,3,12) -0.3512 -DE/DX = 0.0 ! ! D45 D(21,2,3,18) 0.0026 -DE/DX = 0.0 ! ! D46 D(1,2,10,11) 112.6232 -DE/DX = 0.0 ! ! D47 D(1,2,10,16) -123.1016 -DE/DX = 0.0 ! ! D48 D(3,2,10,11) -0.0055 -DE/DX = 0.0 ! ! D49 D(3,2,10,16) 124.2697 -DE/DX = 0.0 ! ! D50 D(21,2,10,11) 153.5462 -DE/DX = 0.0 ! ! D51 D(21,2,10,16) -82.1786 -DE/DX = 0.0 ! ! D52 D(1,2,15,14) 49.9237 -DE/DX = 0.0 ! ! D53 D(3,2,15,14) -61.3995 -DE/DX = 0.0 ! ! D54 D(2,3,4,5) -0.5644 -DE/DX = 0.0 ! ! D55 D(2,3,4,8) 179.2688 -DE/DX = 0.0 ! ! D56 D(2,3,4,19) -89.4301 -DE/DX = 0.0 ! ! D57 D(7,3,4,5) -153.6462 -DE/DX = 0.0 ! ! D58 D(7,3,4,8) 26.1871 -DE/DX = 0.0 ! ! D59 D(7,3,4,19) 117.4881 -DE/DX = 0.0 ! ! D60 D(11,3,4,5) 104.6079 -DE/DX = 0.0 ! ! D61 D(11,3,4,8) -75.5588 -DE/DX = 0.0 ! ! D62 D(11,3,4,19) 15.7422 -DE/DX = 0.0 ! ! D63 D(12,3,4,5) 111.1099 -DE/DX = 0.0 ! ! D64 D(12,3,4,8) -69.0569 -DE/DX = 0.0 ! ! D65 D(12,3,4,19) 22.2442 -DE/DX = 0.0 ! ! D66 D(18,3,4,5) 134.4327 -DE/DX = 0.0 ! ! D67 D(18,3,4,8) -45.734 -DE/DX = 0.0 ! ! D68 D(18,3,4,19) 45.567 -DE/DX = 0.0 ! ! D69 D(2,3,11,10) -0.0055 -DE/DX = 0.0 ! ! D70 D(2,3,11,17) -124.2728 -DE/DX = 0.0 ! ! D71 D(4,3,11,10) -112.6315 -DE/DX = 0.0 ! ! D72 D(4,3,11,17) 123.1012 -DE/DX = 0.0 ! ! D73 D(18,3,11,10) -153.5496 -DE/DX = 0.0 ! ! D74 D(18,3,11,17) 82.1831 -DE/DX = 0.0 ! ! D75 D(2,3,12,13) 61.3975 -DE/DX = 0.0 ! ! D76 D(4,3,12,13) -49.9248 -DE/DX = 0.0 ! ! D77 D(3,4,5,1) 0.9224 -DE/DX = 0.0 ! ! D78 D(8,4,5,1) -178.946 -DE/DX = 0.0 ! ! D79 D(19,4,5,1) 92.7743 -DE/DX = 0.0 ! ! D80 D(3,4,19,13) 4.0151 -DE/DX = 0.0 ! ! D81 D(5,4,19,13) -104.9829 -DE/DX = 0.0 ! ! D82 D(2,6,10,15) -59.1512 -DE/DX = 0.0 ! ! D83 D(3,7,11,12) 59.1591 -DE/DX = 0.0 ! ! D84 D(2,10,11,3) 0.003 -DE/DX = 0.0 ! ! D85 D(2,10,11,7) 19.5246 -DE/DX = 0.0 ! ! D86 D(2,10,11,12) -49.9704 -DE/DX = 0.0 ! ! D87 D(2,10,11,17) 120.3767 -DE/DX = 0.0 ! ! D88 D(6,10,11,3) -19.5201 -DE/DX = 0.0 ! ! D89 D(6,10,11,7) 0.0015 -DE/DX = 0.0 ! ! D90 D(6,10,11,12) -69.4935 -DE/DX = 0.0 ! ! D91 D(6,10,11,17) 100.8535 -DE/DX = 0.0 ! ! D92 D(15,10,11,3) 49.9691 -DE/DX = 0.0 ! ! D93 D(15,10,11,7) 69.4907 -DE/DX = 0.0 ! ! D94 D(15,10,11,12) -0.0043 -DE/DX = 0.0 ! ! D95 D(15,10,11,17) 170.3428 -DE/DX = 0.0 ! ! D96 D(16,10,11,3) -120.3759 -DE/DX = 0.0 ! ! D97 D(16,10,11,7) -100.8542 -DE/DX = 0.0 ! ! D98 D(16,10,11,12) -170.3492 -DE/DX = 0.0 ! ! D99 D(16,10,11,17) -0.0022 -DE/DX = 0.0 ! ! D100 D(11,10,15,14) 34.3689 -DE/DX = 0.0 ! ! D101 D(11,10,15,21) -168.9763 -DE/DX = 0.0 ! ! D102 D(16,10,15,14) -155.3235 -DE/DX = 0.0 ! ! D103 D(16,10,15,21) 1.3313 -DE/DX = 0.0 ! ! D104 D(10,11,12,13) -34.3587 -DE/DX = 0.0 ! ! D105 D(10,11,12,18) 168.9553 -DE/DX = 0.0 ! ! D106 D(17,11,12,13) 155.3319 -DE/DX = 0.0 ! ! D107 D(17,11,12,18) -1.3541 -DE/DX = 0.0 ! ! D108 D(3,12,13,14) -65.9906 -DE/DX = 0.0 ! ! D109 D(3,12,13,19) 57.9659 -DE/DX = 0.0 ! ! D110 D(3,12,13,22) 173.3107 -DE/DX = 0.0 ! ! D111 D(7,12,13,14) -71.1466 -DE/DX = 0.0 ! ! D112 D(7,12,13,19) 52.8099 -DE/DX = 0.0 ! ! D113 D(7,12,13,22) 168.1548 -DE/DX = 0.0 ! ! D114 D(11,12,13,14) 32.876 -DE/DX = 0.0 ! ! D115 D(11,12,13,19) 156.8326 -DE/DX = 0.0 ! ! D116 D(11,12,13,22) -87.8226 -DE/DX = 0.0 ! ! D117 D(18,12,13,14) -169.3966 -DE/DX = 0.0 ! ! D118 D(18,12,13,19) -45.44 -DE/DX = 0.0 ! ! D119 D(18,12,13,22) 69.9048 -DE/DX = 0.0 ! ! D120 D(12,13,14,15) 0.0089 -DE/DX = 0.0 ! ! D121 D(12,13,14,20) 124.0849 -DE/DX = 0.0 ! ! D122 D(12,13,14,23) -119.6462 -DE/DX = 0.0 ! ! D123 D(19,13,14,15) -124.0674 -DE/DX = 0.0 ! ! D124 D(19,13,14,20) 0.0085 -DE/DX = 0.0 ! ! D125 D(19,13,14,23) 116.2775 -DE/DX = 0.0 ! ! D126 D(22,13,14,15) 119.664 -DE/DX = 0.0 ! ! D127 D(22,13,14,20) -116.26 -DE/DX = 0.0 ! ! D128 D(22,13,14,23) 0.009 -DE/DX = 0.0 ! ! D129 D(12,13,19,4) -42.4455 -DE/DX = 0.0 ! ! D130 D(12,13,19,8) -20.8895 -DE/DX = 0.0 ! ! D131 D(14,13,19,4) 83.5063 -DE/DX = 0.0 ! ! D132 D(14,13,19,8) 105.0623 -DE/DX = 0.0 ! ! D133 D(22,13,19,4) -158.4371 -DE/DX = 0.0 ! ! D134 D(22,13,19,8) -136.8811 -DE/DX = 0.0 ! ! D135 D(13,14,15,2) 65.9929 -DE/DX = 0.0 ! ! D136 D(13,14,15,6) 71.152 -DE/DX = 0.0 ! ! D137 D(13,14,15,10) -32.8912 -DE/DX = 0.0 ! ! D138 D(13,14,15,21) 169.4112 -DE/DX = 0.0 ! ! D139 D(20,14,15,2) -57.9633 -DE/DX = 0.0 ! ! D140 D(20,14,15,6) -52.8041 -DE/DX = 0.0 ! ! D141 D(20,14,15,10) -156.8474 -DE/DX = 0.0 ! ! D142 D(20,14,15,21) 45.455 -DE/DX = 0.0 ! ! D143 D(23,14,15,2) -173.3087 -DE/DX = 0.0 ! ! D144 D(23,14,15,6) -168.1496 -DE/DX = 0.0 ! ! D145 D(23,14,15,10) 87.8072 -DE/DX = 0.0 ! ! D146 D(23,14,15,21) -69.8905 -DE/DX = 0.0 ! ! D147 D(13,14,20,1) -83.5183 -DE/DX = 0.0 ! ! D148 D(13,14,20,9) -105.0746 -DE/DX = 0.0 ! ! D149 D(15,14,20,1) 42.433 -DE/DX = 0.0 ! ! D150 D(15,14,20,9) 20.8767 -DE/DX = 0.0 ! ! D151 D(23,14,20,1) 158.425 -DE/DX = 0.0 ! ! D152 D(23,14,20,9) 136.8687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444660 -1.110442 -0.234636 2 6 0 0.304151 -0.699424 -1.097809 3 6 0 0.276762 0.710426 -1.100489 4 6 0 1.400264 1.168757 -0.238914 5 8 0 2.074030 0.042799 0.276210 6 1 0 -0.040605 -1.349630 -1.905348 7 1 0 -0.093164 1.343738 -1.910287 8 8 0 1.839699 2.257103 0.095915 9 8 0 1.926121 -2.179607 0.104166 10 6 0 -2.294452 -0.742500 -0.663862 11 6 0 -2.321765 0.653979 -0.666348 12 6 0 -1.399522 1.330675 0.131043 13 6 0 -0.984346 0.746558 1.437107 14 6 0 -0.954645 -0.775232 1.439834 15 6 0 -1.346425 -1.379774 0.135820 16 1 0 -2.891225 -1.311890 -1.390860 17 1 0 -2.940278 1.196986 -1.395361 18 1 0 -1.261682 2.419175 0.025674 19 1 0 0.018462 1.151663 1.743187 20 1 0 0.063137 -1.139799 1.747443 21 1 0 -1.166401 -2.462498 0.034509 22 1 0 -1.719071 1.103227 2.212492 23 1 0 -1.675067 -1.157517 2.216427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488209 0.000000 3 C 2.330074 1.410118 0.000000 4 C 2.279636 2.330079 1.488165 0.000000 5 O 1.409623 2.360360 2.360338 1.409644 0.000000 6 H 2.248222 1.092586 2.234357 3.345950 3.342116 7 H 3.345999 2.234388 1.092567 2.248207 3.342146 8 O 3.406711 3.538918 2.503270 1.220536 2.233955 9 O 1.220534 2.503292 3.538907 3.406724 2.233957 10 C 3.781610 2.634938 2.985427 4.181436 4.536966 11 C 4.181569 2.985514 2.635149 3.781693 4.537066 12 C 3.765919 2.921281 2.170555 2.828761 3.707460 13 C 3.484716 3.190123 2.833918 2.945109 3.346136 14 C 2.944976 2.833716 3.190107 3.484665 3.346053 15 C 2.828416 2.170050 2.920981 3.765599 3.707147 16 H 4.491919 3.266714 3.769645 5.088956 5.409997 17 H 5.089125 3.769778 3.266962 4.492046 5.410137 18 H 4.455362 3.666021 2.560249 2.952881 4.103280 19 H 3.326101 3.402852 2.889273 2.416277 2.758072 20 H 2.416218 2.889201 3.402893 3.326103 2.758035 21 H 2.952649 2.559902 3.665841 4.455171 4.103087 22 H 4.571429 4.277975 3.887606 3.967863 4.388770 23 H 3.967698 3.887328 4.277941 4.571424 4.388728 6 7 8 9 10 6 H 0.000000 7 H 2.693885 0.000000 8 O 4.533114 2.931730 0.000000 9 O 2.931726 4.533154 4.437559 0.000000 10 C 2.643807 3.278968 5.163921 4.524199 0.000000 11 C 3.279216 2.643826 4.524250 5.164052 1.396748 12 C 3.630094 2.423587 3.369281 4.835566 2.393914 13 C 4.056680 3.515093 3.472143 4.337048 2.889245 14 C 3.515060 4.056537 4.336996 3.472044 2.494332 15 C 2.423312 3.629702 4.835271 3.369019 1.394405 16 H 2.896922 3.892469 6.109817 5.118091 1.099486 17 H 3.892743 2.897024 5.118197 6.109975 2.171126 18 H 4.407240 2.503986 3.106407 5.596163 3.396802 19 H 4.423998 3.660222 2.693029 4.174075 3.838138 20 H 3.660284 4.423955 4.174046 2.693004 3.395654 21 H 2.503785 4.406983 5.595984 3.106215 2.172238 22 H 5.078421 4.438324 4.298391 5.339424 3.465715 23 H 4.438176 5.078234 5.339455 4.298241 2.975222 11 12 13 14 15 11 C 0.000000 12 C 1.394375 0.000000 13 C 2.494351 1.489754 0.000000 14 C 2.889233 2.519065 1.522081 0.000000 15 C 2.393933 2.710973 2.519074 1.489770 0.000000 16 H 2.171139 3.394778 3.983816 3.471480 2.172963 17 H 1.099488 2.172950 3.471517 3.983806 3.394786 18 H 2.172231 1.102241 2.206062 3.506901 3.801490 19 H 3.395617 2.154468 1.124019 2.179881 3.294649 20 H 3.838202 3.294748 2.179879 1.124017 2.154480 21 H 3.396837 3.801556 3.506917 2.206048 1.102255 22 H 2.975363 2.118082 1.126168 2.170242 3.258331 23 H 3.465564 3.258197 2.170238 1.126165 2.118096 16 17 18 19 20 16 H 0.000000 17 H 2.509360 0.000000 18 H 4.310781 2.516102 0.000000 19 H 4.935344 4.313546 2.489018 0.000000 20 H 4.313562 4.935412 4.169644 2.291901 0.000000 21 H 2.516067 4.310800 4.882611 4.169609 2.489064 22 H 4.493426 3.810084 2.592894 1.800448 2.902361 23 H 3.809907 4.493268 4.214619 2.902465 1.800449 21 22 23 21 H 0.000000 22 H 4.214670 0.000000 23 H 2.592776 2.261175 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 1.425140 -1.139730 -0.238392 2 6 0 0.292058 -0.705084 -1.099771 3 6 0 0.292028 0.705035 -1.099871 4 6 0 1.424973 1.139906 -0.238501 5 8 0 2.077219 0.000147 0.273963 6 1 0 -0.065963 -1.347001 -1.908168 7 1 0 -0.066256 1.346884 -1.908181 8 8 0 1.885738 2.218906 0.097895 9 8 0 1.886064 -2.218652 0.098031 10 6 0 -2.306507 -0.698527 -0.663514 11 6 0 -2.306721 0.698221 -0.663446 12 6 0 -1.370817 1.355437 0.134322 13 6 0 -0.965899 0.760987 1.438944 14 6 0 -0.965729 -0.761094 1.438887 15 6 0 -1.370317 -1.355536 0.134141 16 1 0 -2.914859 -1.254902 -1.390992 17 1 0 -2.915226 1.254458 -1.390904 18 1 0 -1.211975 2.441249 0.030798 19 1 0 0.044851 1.145999 1.744835 20 1 0 0.045060 -1.145902 1.744900 21 1 0 -1.211425 -2.441362 0.030704 22 1 0 -1.692879 1.130425 2.215648 23 1 0 -1.692746 -1.130750 2.215449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200870 0.8808861 0.6754316 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205307 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677289 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829395 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829376 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263270 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080645 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151524 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151516 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892497 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892503 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861889 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897096 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897104 Mulliken atomic charges: 1 1 C 0.322693 2 C -0.205097 3 C -0.205307 4 C 0.322711 5 O -0.264537 6 H 0.170605 7 H 0.170624 8 O -0.263270 9 O -0.263260 10 C -0.148934 11 C -0.149002 12 C -0.080645 13 C -0.151524 14 C -0.151516 15 C -0.080729 16 H 0.140077 17 H 0.140080 18 H 0.138118 19 H 0.107503 20 H 0.107497 21 H 0.138111 22 H 0.102904 23 H 0.102896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322693 2 C -0.034492 3 C -0.034682 4 C 0.322711 5 O -0.264537 8 O -0.263270 9 O -0.263260 10 C -0.008856 11 C -0.008922 12 C 0.057473 13 C 0.058883 14 C 0.058878 15 C 0.057382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154879 2 C -0.135794 3 C -0.136506 4 C 1.155129 5 O -0.819614 6 H 0.094417 7 H 0.094478 8 O -0.718185 9 O -0.718141 10 C -0.156925 11 C -0.157260 12 C -0.119044 13 C -0.063246 14 C -0.063140 15 C -0.119597 16 H 0.140654 17 H 0.140654 18 H 0.098330 19 H 0.057121 20 H 0.057111 21 H 0.098372 22 H 0.058156 23 H 0.058133 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154879 2 C -0.041378 3 C -0.042028 4 C 1.155129 5 O -0.819614 6 H 0.000000 7 H 0.000000 8 O -0.718185 9 O -0.718141 10 C -0.016271 11 C -0.016606 12 C -0.020714 13 C 0.052031 14 C 0.052103 15 C -0.021224 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0006 Z= -1.7786 Tot= 5.5642 N-N= 4.705626356490D+02 E-N=-8.432766641252D+02 KE=-4.715054472259D+01 Exact polarizability: 112.812 0.002 122.734 7.064 0.003 70.265 Approx polarizability: 87.618 0.004 117.861 8.100 0.003 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.3792 -1.3559 -1.2295 -0.0047 0.2273 1.0447 Low frequencies --- 1.6541 60.8585 123.8844 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.3792 60.8585 123.8844 Red. masses -- 7.0436 4.4895 7.1637 Frc consts -- 2.7388 0.0098 0.0648 IR Inten -- 96.7984 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 2 6 0.25 0.13 -0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 3 6 0.25 -0.12 -0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 4 6 0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 5 8 0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 6 1 -0.28 -0.12 0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 7 1 -0.28 0.12 0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 8 8 -0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 9 8 -0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 10 6 0.05 -0.09 0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 11 6 0.05 0.09 0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 12 6 -0.32 0.07 0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 13 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 14 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 15 6 -0.32 -0.07 0.16 0.09 0.04 0.12 -0.15 0.06 0.03 16 1 0.18 0.05 -0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 17 1 0.18 -0.05 -0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 18 1 -0.04 0.02 0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 19 1 0.02 0.01 -0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 20 1 0.02 -0.01 -0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 21 1 -0.04 -0.02 0.05 0.16 0.04 0.22 -0.30 0.04 0.05 22 1 0.07 -0.03 0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 23 1 0.07 0.03 0.08 0.19 0.15 0.12 -0.02 0.09 0.05 4 5 6 A A A Frequencies -- 139.2273 167.5012 218.8998 Red. masses -- 8.3665 14.3956 4.4355 Frc consts -- 0.0956 0.2380 0.1252 IR Inten -- 4.1529 0.3655 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 2 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 3 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 4 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 5 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 6 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 8 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 9 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 10 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 11 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 12 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 13 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 14 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 15 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 16 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 1 -0.04 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 18 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 19 1 -0.24 -0.01 0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 20 1 -0.24 0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 21 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 22 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 23 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 7 8 9 A A A Frequencies -- 234.7817 257.8355 359.4576 Red. masses -- 3.8327 1.9108 3.0029 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3478 0.1315 2.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 2 6 0.04 0.00 0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 3 6 0.04 0.00 0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 4 6 0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 -0.06 5 8 0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 0.01 6 1 0.04 0.00 0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 7 1 0.04 0.00 0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 8 8 0.06 -0.02 0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 9 8 0.06 0.02 0.07 -0.03 0.01 0.03 0.03 0.02 0.03 10 6 -0.22 0.00 0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 11 6 -0.22 0.00 0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 12 6 -0.07 0.00 -0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 13 6 0.13 0.00 -0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 14 6 0.13 0.00 -0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 15 6 -0.07 0.00 -0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 16 1 -0.39 0.00 0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 17 1 -0.39 0.00 0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 18 1 -0.09 0.00 -0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 19 1 0.15 0.01 -0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 20 1 0.15 -0.01 -0.26 0.27 0.11 -0.28 -0.20 0.00 0.24 21 1 -0.09 0.00 -0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 22 1 0.23 -0.01 -0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 23 1 0.23 0.01 -0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6314 446.5653 500.8263 Red. masses -- 11.0339 7.0428 2.1243 Frc consts -- 0.9920 0.8275 0.3139 IR Inten -- 19.5817 0.0300 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 2 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 3 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 4 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 5 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 6 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 7 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 8 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 9 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 10 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 11 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 12 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 13 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 14 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 15 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 16 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 17 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 18 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 19 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 20 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 21 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 22 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 23 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 13 14 15 A A A Frequencies -- 554.9275 581.9364 601.5179 Red. masses -- 6.2294 5.5740 5.5636 Frc consts -- 1.1302 1.1122 1.1861 IR Inten -- 17.4635 0.4698 1.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 2 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 3 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 4 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 5 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 6 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 7 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 8 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 9 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 10 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 11 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 12 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 13 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 14 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 15 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 16 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 17 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 18 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 19 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 20 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 21 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 22 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 23 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 16 17 18 A A A Frequencies -- 674.2457 698.0964 734.5139 Red. masses -- 6.7828 12.1767 6.0653 Frc consts -- 1.8167 3.4963 1.9280 IR Inten -- 9.2680 0.8742 4.8167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 2 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 3 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 4 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 5 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 6 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 7 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 8 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 9 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 10 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 11 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 12 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 13 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 14 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 15 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 16 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 17 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 18 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 21 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 22 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 23 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5569 802.3755 819.7810 Red. masses -- 5.8261 1.1456 1.2140 Frc consts -- 2.0434 0.4346 0.4807 IR Inten -- 7.5790 72.0803 0.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 2 6 -0.02 0.24 0.23 0.02 -0.01 -0.03 -0.01 0.01 0.02 3 6 0.02 0.24 -0.23 0.02 0.01 -0.03 -0.01 -0.01 0.02 4 6 -0.25 -0.05 0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 -0.23 0.22 0.34 0.14 0.00 -0.09 -0.22 -0.04 0.16 7 1 0.24 0.22 -0.34 0.14 0.00 -0.09 -0.22 0.04 0.16 8 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 -0.02 0.04 0.01 -0.05 -0.01 -0.01 -0.01 11 6 0.04 -0.03 0.02 0.04 -0.01 -0.05 -0.01 0.01 -0.01 12 6 0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 13 6 0.02 -0.01 0.00 0.01 -0.01 0.02 0.08 0.00 -0.02 14 6 -0.02 -0.01 0.00 0.01 0.01 0.02 0.08 0.00 -0.02 15 6 -0.02 0.03 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 16 1 0.01 -0.01 -0.07 -0.33 -0.06 0.32 0.05 -0.03 -0.04 17 1 -0.01 -0.01 0.07 -0.33 0.06 0.32 0.05 0.03 -0.04 18 1 -0.19 0.06 0.10 -0.40 0.09 0.26 -0.03 -0.03 0.01 19 1 -0.01 -0.03 0.10 -0.03 0.04 0.08 -0.15 0.27 0.31 20 1 0.01 -0.03 -0.10 -0.03 -0.04 0.08 -0.15 -0.27 0.31 21 1 0.19 0.06 -0.10 -0.40 -0.09 0.26 -0.03 0.03 0.01 22 1 -0.05 -0.02 -0.06 -0.06 -0.03 -0.03 -0.32 -0.26 -0.24 23 1 0.05 -0.02 0.06 -0.06 0.03 -0.03 -0.32 0.26 -0.24 22 23 24 A A A Frequencies -- 877.6139 891.9327 971.0812 Red. masses -- 1.5093 1.1532 1.4849 Frc consts -- 0.6849 0.5405 0.8250 IR Inten -- 1.2850 13.6350 1.0171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 2 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 3 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 4 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 7 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 8 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 11 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 12 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 13 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 14 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 15 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 16 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 17 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 18 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.17 0.01 -0.15 19 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 20 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 21 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 22 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 23 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.7662 984.8488 996.8706 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0538 2.7348 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 0.00 -0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 3 6 0.01 0.00 -0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 4 6 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 5 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.26 -0.17 0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 7 1 -0.26 0.17 0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 8 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 0.01 0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 11 6 -0.02 0.00 0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 12 6 0.07 -0.04 -0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 13 6 -0.03 -0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 14 6 -0.03 0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 15 6 0.07 0.04 -0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 16 1 0.20 0.00 -0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 17 1 0.20 0.00 -0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 18 1 -0.37 0.05 0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 19 1 0.04 -0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 20 1 0.04 0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 21 1 -0.37 -0.05 0.28 0.15 0.03 -0.07 -0.34 0.05 0.29 22 1 0.03 0.15 -0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 23 1 0.03 -0.15 -0.07 0.03 -0.01 0.04 -0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1427 1063.8607 1068.9954 Red. masses -- 1.6383 2.0730 2.1179 Frc consts -- 1.0828 1.3823 1.4260 IR Inten -- 0.0558 1.9123 19.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 2 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 4 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 5 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 6 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 7 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 10 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 11 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 12 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 13 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 14 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 15 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 16 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 17 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 18 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 19 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 20 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 21 1 -0.16 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 22 1 -0.21 -0.05 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 23 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.04 -0.02 31 32 33 A A A Frequencies -- 1095.9774 1099.5927 1101.8514 Red. masses -- 1.1725 5.1560 1.6995 Frc consts -- 0.8298 3.6730 1.2156 IR Inten -- 3.2209 2.8517 9.3883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 2 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 3 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 4 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 5 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 6 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 7 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 8 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 9 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 12 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 13 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 14 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 15 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 16 1 0.01 0.00 -0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 17 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 18 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 19 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 20 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 21 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 22 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 23 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6175 1167.4982 1182.3549 Red. masses -- 1.1602 1.1564 1.2248 Frc consts -- 0.9208 0.9287 1.0088 IR Inten -- 1.3441 3.2302 0.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 6 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 7 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 11 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 12 6 -0.03 0.03 0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 13 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 14 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 15 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 16 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 17 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 18 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 19 1 0.09 -0.35 0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 20 1 0.09 0.35 0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 21 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 22 1 -0.09 0.39 -0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 23 1 -0.09 -0.38 -0.29 -0.02 -0.51 -0.17 0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.6949 1203.0949 1208.2679 Red. masses -- 1.4766 1.5015 2.0291 Frc consts -- 1.2500 1.2805 1.7453 IR Inten -- 91.9102 0.8589 162.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 2 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 3 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 4 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 5 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 6 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 7 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 8 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 11 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 12 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 14 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 15 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 16 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 17 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 18 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 19 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 20 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 21 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 22 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 23 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1242.7549 1303.9973 1335.8863 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6397 1.3887 IR Inten -- 3.2012 0.0552 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 3 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 7 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 8 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 10 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 11 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 12 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 14 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 15 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 16 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 17 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 18 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 19 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 20 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 21 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 22 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 23 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5449 1401.5409 1409.4209 Red. masses -- 8.1494 1.1166 3.5024 Frc consts -- 9.2976 1.2923 4.0992 IR Inten -- 220.4210 5.3845 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 7 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 11 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 12 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 13 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 14 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 15 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 16 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 17 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 18 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 20 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 21 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 22 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 23 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 46 47 48 A A A Frequencies -- 1415.1981 1442.3999 1470.7126 Red. masses -- 1.1212 2.2877 6.0528 Frc consts -- 1.3230 2.8043 7.7136 IR Inten -- 3.2357 2.8754 95.6350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 5 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.37 0.07 0.07 7 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 11 6 -0.01 0.01 -0.01 0.03 0.05 0.02 0.07 0.15 0.06 12 6 0.00 0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 13 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 14 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 -0.01 0.06 15 6 0.00 -0.01 0.00 -0.02 -0.07 -0.08 -0.02 0.06 -0.18 16 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 17 1 -0.01 0.00 -0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 18 1 0.00 0.01 0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 19 1 0.23 -0.24 -0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 20 1 0.23 0.24 -0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 21 1 0.00 -0.01 0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 22 1 -0.35 -0.25 -0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 23 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 49 50 51 A A A Frequencies -- 1544.1388 1665.6970 1691.7313 Red. masses -- 4.5789 9.5867 8.3907 Frc consts -- 6.4325 15.6716 14.1486 IR Inten -- 1.9034 14.3304 17.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 3 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 7 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 11 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 12 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 13 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 14 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 15 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 16 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 17 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 18 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 19 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 20 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 21 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 22 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 23 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6496 2176.0254 2980.7324 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3302 202.3706 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 2 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 4 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 9 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 20 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 21 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 23 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 55 56 57 A A A Frequencies -- 3003.4073 3071.9407 3073.1777 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1014 11.7126 4.7077 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 14 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 0.49 0.17 0.13 20 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 -0.50 0.18 -0.13 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.30 0.14 0.30 23 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 0.31 0.14 -0.31 58 59 60 A A A Frequencies -- 3165.2137 3166.3836 3186.6613 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6241 4.7369 32.5437 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 12 6 0.01 0.05 0.00 -0.01 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 16 1 0.06 0.06 0.07 0.08 0.07 0.09 0.39 0.35 0.46 17 1 -0.06 0.05 -0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 18 1 -0.10 -0.66 0.06 0.11 0.70 -0.07 0.02 0.11 -0.01 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.11 -0.71 -0.07 0.10 -0.65 -0.06 -0.02 0.11 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8622 3224.5185 3230.6159 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2430 46.3167 82.8187 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.51 7 1 -0.01 0.02 -0.02 -0.23 0.41 -0.51 0.24 -0.42 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 17 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.190592048.779362671.98234 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 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) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22009 0.88089 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.4 (Joules/Mol) 116.27807 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.24 200.32 241.00 314.95 (Kelvin) 337.80 370.97 517.18 562.03 642.51 720.58 798.42 837.28 865.45 970.09 1004.40 1056.80 1110.10 1154.44 1179.48 1262.69 1283.29 1397.17 1405.35 1416.98 1434.27 1523.87 1530.66 1538.04 1576.87 1582.07 1585.32 1669.87 1679.77 1701.14 1724.65 1730.98 1738.43 1788.04 1876.16 1922.04 2002.12 2016.50 2027.84 2036.15 2075.29 2116.02 2221.67 2396.56 2434.02 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.57 4639.36 4648.13 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164993D-68 -68.782535 -158.377639 Total V=0 0.281696D+17 16.449780 37.877019 Vib (Bot) 0.173431D-82 -82.760873 -190.563953 Vib (Bot) 1 0.339282D+01 0.530561 1.221663 Vib (Bot) 2 0.164808D+01 0.216977 0.499608 Vib (Bot) 3 0.146076D+01 0.164580 0.378959 Vib (Bot) 4 0.120411D+01 0.080665 0.185737 Vib (Bot) 5 0.904043D+00 -0.043811 -0.100878 Vib (Bot) 6 0.837130D+00 -0.077207 -0.177776 Vib (Bot) 7 0.754116D+00 -0.122562 -0.282210 Vib (Bot) 8 0.510093D+00 -0.292351 -0.673162 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777868 Vib (Bot) 10 0.385082D+00 -0.414446 -0.954298 Vib (Bot) 11 0.327923D+00 -0.484228 -1.114976 Vib (Bot) 12 0.281459D+00 -0.550585 -1.267768 Vib (Bot) 13 0.261346D+00 -0.582785 -1.341912 Vib (Bot) 14 0.247851D+00 -0.605810 -1.394929 Vib (V=0) 0.296102D+03 2.471442 5.690705 Vib (V=0) 1 0.392947D+01 0.594334 1.368504 Vib (V=0) 2 0.222225D+01 0.346793 0.798521 Vib (V=0) 3 0.204396D+01 0.310473 0.714891 Vib (V=0) 4 0.180379D+01 0.256186 0.589891 Vib (V=0) 5 0.153310D+01 0.185570 0.427291 Vib (V=0) 6 0.147508D+01 0.168816 0.388714 Vib (V=0) 7 0.140482D+01 0.147619 0.339906 Vib (V=0) 8 0.121428D+01 0.084319 0.194151 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113110D+01 0.053501 0.123191 Vib (V=0) 11 0.109794D+01 0.040579 0.093437 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008023 13.833984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000686 0.000001251 -0.000002844 2 6 -0.000003570 -0.000023620 0.000003676 3 6 -0.000027177 0.000023603 0.000021159 4 6 0.000007915 0.000001717 0.000000913 5 8 -0.000000019 0.000000969 0.000001100 6 1 0.000002778 -0.000000172 -0.000002689 7 1 -0.000000544 0.000001764 -0.000004835 8 8 -0.000000110 0.000000032 0.000000321 9 8 0.000000608 -0.000001912 0.000000603 10 6 -0.000007023 0.000010863 -0.000005538 11 6 -0.000009456 -0.000015158 -0.000009587 12 6 0.000036533 -0.000004090 -0.000015647 13 6 -0.000001563 0.000000476 0.000005154 14 6 0.000000402 0.000001450 0.000003001 15 6 0.000007549 -0.000004287 0.000000715 16 1 -0.000001693 0.000000661 0.000000516 17 1 -0.000000749 0.000000597 0.000001412 18 1 -0.000004948 0.000004522 0.000002699 19 1 -0.000000263 -0.000000024 -0.000000586 20 1 -0.000000117 0.000000389 0.000000345 21 1 -0.000000046 0.000001423 -0.000000753 22 1 0.000000764 -0.000000110 0.000000316 23 1 0.000000045 -0.000000343 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036533 RMS 0.000008373 1|1|UNPC-CHWS-LAP66|Freq|RAM1|ZDO|C10H10O3|LL4310|30-Nov-2012|0||# opt =(calcall,ts,noeigen) freq am1 geom=connectivity||tsoptandfreq||0,1|C, 1.4446603836,-1.1104423119,-0.2346364244|C,0.3041507298,-0.6994239115, -1.0978092803|C,0.2767623014,0.7104259143,-1.100488543|C,1.4002641943, 1.1687574897,-0.2389142821|O,2.0740300379,0.0427993672,0.2762100404|H, 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File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 17:41:47 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\Gau-2320.chk ------------ tsoptandfreq ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4446603836,-1.1104423119,-0.2346364244 C,0,0.3041507298,-0.6994239115,-1.0978092803 C,0,0.2767623014,0.7104259143,-1.100488543 C,0,1.4002641943,1.1687574897,-0.2389142821 O,0,2.0740300379,0.0427993672,0.2762100404 H,0,-0.0406051546,-1.3496300719,-1.9053478954 H,0,-0.093163814,1.3437377437,-1.9102871672 O,0,1.8396990908,2.2571027719,0.095915265 O,0,1.926120793,-2.1796066111,0.1041660267 C,0,-2.294451663,-0.7424995714,-0.6638623653 C,0,-2.3217650986,0.6539792954,-0.6663484668 C,0,-1.3995221462,1.330674946,0.1310433664 C,0,-0.9843463313,0.7465576135,1.4371069968 C,0,-0.9546453722,-0.775231535,1.4398340714 C,0,-1.3464249921,-1.3797736652,0.1358202245 H,0,-2.8912254089,-1.3118904417,-1.3908595296 H,0,-2.940278405,1.1969862336,-1.3953606343 H,0,-1.2616819316,2.4191752264,0.0256737457 H,0,0.018462043,1.1516625237,1.7431869387 H,0,0.0631373465,-1.1397988953,1.7474434607 H,0,-1.1664006937,-2.4624982505,0.0345093184 H,0,-1.7190706718,1.103226649,2.2124916522 H,0,-1.6750672373,-1.1575165088,2.2164274815 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.4162 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.6349 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1701 calculate D2E/DX2 analytically ! ! R9 R(2,21) 2.5599 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R11 R(3,7) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.6351 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.1706 calculate D2E/DX2 analytically ! ! R14 R(3,18) 2.5602 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.4096 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.2205 calculate D2E/DX2 analytically ! ! R17 R(4,19) 2.4163 calculate D2E/DX2 analytically ! ! R18 R(6,10) 2.6438 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.4233 calculate D2E/DX2 analytically ! ! R20 R(7,11) 2.6438 calculate D2E/DX2 analytically ! ! R21 R(7,12) 2.4236 calculate D2E/DX2 analytically ! ! R22 R(8,19) 2.693 calculate D2E/DX2 analytically ! ! R23 R(9,20) 2.693 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.3967 calculate D2E/DX2 analytically ! ! R25 R(10,15) 1.3944 calculate D2E/DX2 analytically ! ! R26 R(10,16) 1.0995 calculate D2E/DX2 analytically ! ! R27 R(11,12) 1.3944 calculate D2E/DX2 analytically ! ! R28 R(11,17) 1.0995 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.4898 calculate D2E/DX2 analytically ! ! R30 R(12,18) 1.1022 calculate D2E/DX2 analytically ! ! R31 R(13,14) 1.5221 calculate D2E/DX2 analytically ! ! R32 R(13,19) 1.124 calculate D2E/DX2 analytically ! ! R33 R(13,22) 1.1262 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.4898 calculate D2E/DX2 analytically ! ! R35 R(14,20) 1.124 calculate D2E/DX2 analytically ! ! R36 R(14,23) 1.1262 calculate D2E/DX2 analytically ! ! R37 R(15,21) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.051 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.8488 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 92.3478 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 116.1 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 88.1628 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 106.9848 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.4077 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 130.9773 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 99.5901 calculate D2E/DX2 analytically ! ! A10 A(1,2,21) 89.626 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 125.9771 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 89.8569 calculate D2E/DX2 analytically ! ! A13 A(3,2,15) 107.4435 calculate D2E/DX2 analytically ! ! A14 A(3,2,21) 132.7093 calculate D2E/DX2 analytically ! ! A15 A(6,2,21) 74.6804 calculate D2E/DX2 analytically ! ! A16 A(10,2,21) 49.4101 calculate D2E/DX2 analytically ! ! A17 A(2,3,4) 106.9875 calculate D2E/DX2 analytically ! ! A18 A(2,3,7) 125.9819 calculate D2E/DX2 analytically ! ! A19 A(2,3,11) 89.8524 calculate D2E/DX2 analytically ! ! A20 A(2,3,12) 107.435 calculate D2E/DX2 analytically ! ! A21 A(2,3,18) 132.6972 calculate D2E/DX2 analytically ! ! A22 A(4,3,7) 120.4113 calculate D2E/DX2 analytically ! ! A23 A(4,3,11) 130.9713 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 99.5872 calculate D2E/DX2 analytically ! ! A25 A(4,3,18) 89.624 calculate D2E/DX2 analytically ! ! A26 A(7,3,18) 74.6745 calculate D2E/DX2 analytically ! ! A27 A(11,3,18) 49.4044 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 109.0509 calculate D2E/DX2 analytically ! ! A29 A(3,4,8) 134.8507 calculate D2E/DX2 analytically ! ! A30 A(3,4,19) 92.3499 calculate D2E/DX2 analytically ! ! A31 A(5,4,8) 116.0982 calculate D2E/DX2 analytically ! ! A32 A(5,4,19) 88.1617 calculate D2E/DX2 analytically ! ! A33 A(1,5,4) 107.9172 calculate D2E/DX2 analytically ! ! A34 A(2,10,11) 90.1517 calculate D2E/DX2 analytically ! ! A35 A(2,10,16) 115.7765 calculate D2E/DX2 analytically ! ! A36 A(6,10,11) 104.2074 calculate D2E/DX2 analytically ! ! A37 A(6,10,16) 91.9081 calculate D2E/DX2 analytically ! ! A38 A(11,10,15) 118.1155 calculate D2E/DX2 analytically ! ! A39 A(11,10,16) 120.3964 calculate D2E/DX2 analytically ! ! A40 A(15,10,16) 120.7669 calculate D2E/DX2 analytically ! ! A41 A(3,11,10) 90.139 calculate D2E/DX2 analytically ! ! A42 A(3,11,17) 115.7798 calculate D2E/DX2 analytically ! ! A43 A(7,11,10) 104.1935 calculate D2E/DX2 analytically ! ! A44 A(7,11,17) 91.9129 calculate D2E/DX2 analytically ! ! A45 A(10,11,12) 118.116 calculate D2E/DX2 analytically ! ! A46 A(10,11,17) 120.395 calculate D2E/DX2 analytically ! ! A47 A(12,11,17) 120.768 calculate D2E/DX2 analytically ! ! A48 A(3,12,13) 99.7968 calculate D2E/DX2 analytically ! ! A49 A(7,12,13) 126.1795 calculate D2E/DX2 analytically ! ! A50 A(7,12,18) 81.1848 calculate D2E/DX2 analytically ! ! A51 A(11,12,13) 119.6957 calculate D2E/DX2 analytically ! ! A52 A(11,12,18) 120.484 calculate D2E/DX2 analytically ! ! A53 A(13,12,18) 115.8591 calculate D2E/DX2 analytically ! ! A54 A(12,13,14) 113.5171 calculate D2E/DX2 analytically ! ! A55 A(12,13,19) 110.2462 calculate D2E/DX2 analytically ! ! A56 A(12,13,22) 107.3149 calculate D2E/DX2 analytically ! ! A57 A(14,13,19) 110.0257 calculate D2E/DX2 analytically ! ! A58 A(14,13,22) 109.1563 calculate D2E/DX2 analytically ! ! A59 A(19,13,22) 106.2855 calculate D2E/DX2 analytically ! ! A60 A(13,14,15) 113.5168 calculate D2E/DX2 analytically ! ! A61 A(13,14,20) 110.0256 calculate D2E/DX2 analytically ! ! A62 A(13,14,23) 109.1562 calculate D2E/DX2 analytically ! ! A63 A(15,14,20) 110.2462 calculate D2E/DX2 analytically ! ! A64 A(15,14,23) 107.3151 calculate D2E/DX2 analytically ! ! A65 A(20,14,23) 106.2859 calculate D2E/DX2 analytically ! ! A66 A(2,15,14) 99.8079 calculate D2E/DX2 analytically ! ! A67 A(6,15,14) 126.1942 calculate D2E/DX2 analytically ! ! A68 A(6,15,21) 81.1871 calculate D2E/DX2 analytically ! ! A69 A(10,15,14) 119.6911 calculate D2E/DX2 analytically ! ! A70 A(10,15,21) 120.4811 calculate D2E/DX2 analytically ! ! A71 A(14,15,21) 115.8557 calculate D2E/DX2 analytically ! ! A72 A(4,19,13) 106.8206 calculate D2E/DX2 analytically ! ! A73 A(8,19,13) 125.7836 calculate D2E/DX2 analytically ! ! A74 A(1,20,14) 106.8156 calculate D2E/DX2 analytically ! ! A75 A(9,20,14) 125.7778 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.5723 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 153.6319 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -104.6072 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,15) -111.1116 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,21) -134.4381 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -179.2607 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,6) -26.2011 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,10) 75.5598 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,15) 69.0554 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,21) 45.7289 calculate D2E/DX2 analytically ! ! D11 D(20,1,2,3) 89.4384 calculate D2E/DX2 analytically ! ! D12 D(20,1,2,6) -117.502 calculate D2E/DX2 analytically ! ! D13 D(20,1,2,10) -15.7411 calculate D2E/DX2 analytically ! ! D14 D(20,1,2,15) -22.2455 calculate D2E/DX2 analytically ! ! D15 D(20,1,2,21) -45.5719 calculate D2E/DX2 analytically ! ! D16 D(2,1,5,4) -0.9253 calculate D2E/DX2 analytically ! ! D17 D(9,1,5,4) 178.9428 calculate D2E/DX2 analytically ! ! D18 D(20,1,5,4) -92.7754 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,14) -4.0131 calculate D2E/DX2 analytically ! ! D20 D(5,1,20,14) 104.985 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -0.0046 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,7) 151.1474 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,11) -133.2253 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,12) -106.1736 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,18) -105.8198 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,4) -151.1333 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,7) 0.0187 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,11) 75.646 calculate D2E/DX2 analytically ! ! D29 D(6,2,3,12) 102.6977 calculate D2E/DX2 analytically ! ! D30 D(6,2,3,18) 103.0515 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) 133.2236 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,7) -75.6244 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,11) 0.0029 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,12) 27.0546 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,18) 27.4084 calculate D2E/DX2 analytically ! ! D36 D(15,2,3,4) 106.17 calculate D2E/DX2 analytically ! ! D37 D(15,2,3,7) -102.678 calculate D2E/DX2 analytically ! ! D38 D(15,2,3,11) -27.0506 calculate D2E/DX2 analytically ! ! D39 D(15,2,3,12) 0.001 calculate D2E/DX2 analytically ! ! D40 D(15,2,3,18) 0.3548 calculate D2E/DX2 analytically ! ! D41 D(21,2,3,4) 105.8178 calculate D2E/DX2 analytically ! ! D42 D(21,2,3,7) -103.0302 calculate D2E/DX2 analytically ! ! D43 D(21,2,3,11) -27.4029 calculate D2E/DX2 analytically ! ! D44 D(21,2,3,12) -0.3512 calculate D2E/DX2 analytically ! ! D45 D(21,2,3,18) 0.0026 calculate D2E/DX2 analytically ! ! D46 D(1,2,10,11) 112.6232 calculate D2E/DX2 analytically ! ! D47 D(1,2,10,16) -123.1016 calculate D2E/DX2 analytically ! ! D48 D(3,2,10,11) -0.0055 calculate D2E/DX2 analytically ! ! D49 D(3,2,10,16) 124.2697 calculate D2E/DX2 analytically ! ! D50 D(21,2,10,11) 153.5462 calculate D2E/DX2 analytically ! ! D51 D(21,2,10,16) -82.1786 calculate D2E/DX2 analytically ! ! D52 D(1,2,15,14) 49.9237 calculate D2E/DX2 analytically ! ! D53 D(3,2,15,14) -61.3995 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,5) -0.5644 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,8) 179.2688 calculate D2E/DX2 analytically ! ! D56 D(2,3,4,19) -89.4301 calculate D2E/DX2 analytically ! ! D57 D(7,3,4,5) -153.6462 calculate D2E/DX2 analytically ! ! D58 D(7,3,4,8) 26.1871 calculate D2E/DX2 analytically ! ! D59 D(7,3,4,19) 117.4881 calculate D2E/DX2 analytically ! ! D60 D(11,3,4,5) 104.6079 calculate D2E/DX2 analytically ! ! D61 D(11,3,4,8) -75.5588 calculate D2E/DX2 analytically ! ! D62 D(11,3,4,19) 15.7422 calculate D2E/DX2 analytically ! ! D63 D(12,3,4,5) 111.1099 calculate D2E/DX2 analytically ! ! D64 D(12,3,4,8) -69.0569 calculate D2E/DX2 analytically ! ! D65 D(12,3,4,19) 22.2442 calculate D2E/DX2 analytically ! ! D66 D(18,3,4,5) 134.4327 calculate D2E/DX2 analytically ! ! D67 D(18,3,4,8) -45.734 calculate D2E/DX2 analytically ! ! D68 D(18,3,4,19) 45.567 calculate D2E/DX2 analytically ! ! D69 D(2,3,11,10) -0.0055 calculate D2E/DX2 analytically ! ! D70 D(2,3,11,17) -124.2728 calculate D2E/DX2 analytically ! ! D71 D(4,3,11,10) -112.6315 calculate D2E/DX2 analytically ! ! D72 D(4,3,11,17) 123.1012 calculate D2E/DX2 analytically ! ! D73 D(18,3,11,10) -153.5496 calculate D2E/DX2 analytically ! ! D74 D(18,3,11,17) 82.1831 calculate D2E/DX2 analytically ! ! D75 D(2,3,12,13) 61.3975 calculate D2E/DX2 analytically ! ! D76 D(4,3,12,13) -49.9248 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,1) 0.9224 calculate D2E/DX2 analytically ! ! D78 D(8,4,5,1) -178.946 calculate D2E/DX2 analytically ! ! D79 D(19,4,5,1) 92.7743 calculate D2E/DX2 analytically ! ! D80 D(3,4,19,13) 4.0151 calculate D2E/DX2 analytically ! ! D81 D(5,4,19,13) -104.9829 calculate D2E/DX2 analytically ! ! D82 D(2,6,10,15) -59.1512 calculate D2E/DX2 analytically ! ! D83 D(3,7,11,12) 59.1591 calculate D2E/DX2 analytically ! ! D84 D(2,10,11,3) 0.003 calculate D2E/DX2 analytically ! ! D85 D(2,10,11,7) 19.5246 calculate D2E/DX2 analytically ! ! D86 D(2,10,11,12) -49.9704 calculate D2E/DX2 analytically ! ! D87 D(2,10,11,17) 120.3767 calculate D2E/DX2 analytically ! ! D88 D(6,10,11,3) -19.5201 calculate D2E/DX2 analytically ! ! D89 D(6,10,11,7) 0.0015 calculate D2E/DX2 analytically ! ! D90 D(6,10,11,12) -69.4935 calculate D2E/DX2 analytically ! ! D91 D(6,10,11,17) 100.8535 calculate D2E/DX2 analytically ! ! D92 D(15,10,11,3) 49.9691 calculate D2E/DX2 analytically ! ! D93 D(15,10,11,7) 69.4907 calculate D2E/DX2 analytically ! ! D94 D(15,10,11,12) -0.0043 calculate D2E/DX2 analytically ! ! D95 D(15,10,11,17) 170.3428 calculate D2E/DX2 analytically ! ! D96 D(16,10,11,3) -120.3759 calculate D2E/DX2 analytically ! ! D97 D(16,10,11,7) -100.8542 calculate D2E/DX2 analytically ! ! D98 D(16,10,11,12) -170.3492 calculate D2E/DX2 analytically ! ! D99 D(16,10,11,17) -0.0022 calculate D2E/DX2 analytically ! ! D100 D(11,10,15,14) 34.3689 calculate D2E/DX2 analytically ! ! D101 D(11,10,15,21) -168.9763 calculate D2E/DX2 analytically ! ! D102 D(16,10,15,14) -155.3235 calculate D2E/DX2 analytically ! ! D103 D(16,10,15,21) 1.3313 calculate D2E/DX2 analytically ! ! D104 D(10,11,12,13) -34.3587 calculate D2E/DX2 analytically ! ! D105 D(10,11,12,18) 168.9553 calculate D2E/DX2 analytically ! ! D106 D(17,11,12,13) 155.3319 calculate D2E/DX2 analytically ! ! D107 D(17,11,12,18) -1.3541 calculate D2E/DX2 analytically ! ! D108 D(3,12,13,14) -65.9906 calculate D2E/DX2 analytically ! ! D109 D(3,12,13,19) 57.9659 calculate D2E/DX2 analytically ! ! D110 D(3,12,13,22) 173.3107 calculate D2E/DX2 analytically ! ! D111 D(7,12,13,14) -71.1466 calculate D2E/DX2 analytically ! ! D112 D(7,12,13,19) 52.8099 calculate D2E/DX2 analytically ! ! D113 D(7,12,13,22) 168.1548 calculate D2E/DX2 analytically ! ! D114 D(11,12,13,14) 32.876 calculate D2E/DX2 analytically ! ! D115 D(11,12,13,19) 156.8326 calculate D2E/DX2 analytically ! ! D116 D(11,12,13,22) -87.8226 calculate D2E/DX2 analytically ! ! D117 D(18,12,13,14) -169.3966 calculate D2E/DX2 analytically ! ! D118 D(18,12,13,19) -45.44 calculate D2E/DX2 analytically ! ! D119 D(18,12,13,22) 69.9048 calculate D2E/DX2 analytically ! ! D120 D(12,13,14,15) 0.0089 calculate D2E/DX2 analytically ! ! D121 D(12,13,14,20) 124.0849 calculate D2E/DX2 analytically ! ! D122 D(12,13,14,23) -119.6462 calculate D2E/DX2 analytically ! ! D123 D(19,13,14,15) -124.0674 calculate D2E/DX2 analytically ! ! D124 D(19,13,14,20) 0.0085 calculate D2E/DX2 analytically ! ! D125 D(19,13,14,23) 116.2775 calculate D2E/DX2 analytically ! ! D126 D(22,13,14,15) 119.664 calculate D2E/DX2 analytically ! ! D127 D(22,13,14,20) -116.26 calculate D2E/DX2 analytically ! ! D128 D(22,13,14,23) 0.009 calculate D2E/DX2 analytically ! ! D129 D(12,13,19,4) -42.4455 calculate D2E/DX2 analytically ! ! D130 D(12,13,19,8) -20.8895 calculate D2E/DX2 analytically ! ! D131 D(14,13,19,4) 83.5063 calculate D2E/DX2 analytically ! ! D132 D(14,13,19,8) 105.0623 calculate D2E/DX2 analytically ! ! D133 D(22,13,19,4) -158.4371 calculate D2E/DX2 analytically ! ! D134 D(22,13,19,8) -136.8811 calculate D2E/DX2 analytically ! ! D135 D(13,14,15,2) 65.9929 calculate D2E/DX2 analytically ! ! D136 D(13,14,15,6) 71.152 calculate D2E/DX2 analytically ! ! D137 D(13,14,15,10) -32.8912 calculate D2E/DX2 analytically ! ! D138 D(13,14,15,21) 169.4112 calculate D2E/DX2 analytically ! ! D139 D(20,14,15,2) -57.9633 calculate D2E/DX2 analytically ! ! D140 D(20,14,15,6) -52.8041 calculate D2E/DX2 analytically ! ! D141 D(20,14,15,10) -156.8474 calculate D2E/DX2 analytically ! ! D142 D(20,14,15,21) 45.455 calculate D2E/DX2 analytically ! ! D143 D(23,14,15,2) -173.3087 calculate D2E/DX2 analytically ! ! D144 D(23,14,15,6) -168.1496 calculate D2E/DX2 analytically ! ! D145 D(23,14,15,10) 87.8072 calculate D2E/DX2 analytically ! ! D146 D(23,14,15,21) -69.8905 calculate D2E/DX2 analytically ! ! D147 D(13,14,20,1) -83.5183 calculate D2E/DX2 analytically ! ! D148 D(13,14,20,9) -105.0746 calculate D2E/DX2 analytically ! ! D149 D(15,14,20,1) 42.433 calculate D2E/DX2 analytically ! ! D150 D(15,14,20,9) 20.8767 calculate D2E/DX2 analytically ! ! D151 D(23,14,20,1) 158.425 calculate D2E/DX2 analytically ! ! D152 D(23,14,20,9) 136.8687 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444660 -1.110442 -0.234636 2 6 0 0.304151 -0.699424 -1.097809 3 6 0 0.276762 0.710426 -1.100489 4 6 0 1.400264 1.168757 -0.238914 5 8 0 2.074030 0.042799 0.276210 6 1 0 -0.040605 -1.349630 -1.905348 7 1 0 -0.093164 1.343738 -1.910287 8 8 0 1.839699 2.257103 0.095915 9 8 0 1.926121 -2.179607 0.104166 10 6 0 -2.294452 -0.742500 -0.663862 11 6 0 -2.321765 0.653979 -0.666348 12 6 0 -1.399522 1.330675 0.131043 13 6 0 -0.984346 0.746558 1.437107 14 6 0 -0.954645 -0.775232 1.439834 15 6 0 -1.346425 -1.379774 0.135820 16 1 0 -2.891225 -1.311890 -1.390860 17 1 0 -2.940278 1.196986 -1.395361 18 1 0 -1.261682 2.419175 0.025674 19 1 0 0.018462 1.151663 1.743187 20 1 0 0.063137 -1.139799 1.747443 21 1 0 -1.166401 -2.462498 0.034509 22 1 0 -1.719071 1.103227 2.212492 23 1 0 -1.675067 -1.157517 2.216427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488209 0.000000 3 C 2.330074 1.410118 0.000000 4 C 2.279636 2.330079 1.488165 0.000000 5 O 1.409623 2.360360 2.360338 1.409644 0.000000 6 H 2.248222 1.092586 2.234357 3.345950 3.342116 7 H 3.345999 2.234388 1.092567 2.248207 3.342146 8 O 3.406711 3.538918 2.503270 1.220536 2.233955 9 O 1.220534 2.503292 3.538907 3.406724 2.233957 10 C 3.781610 2.634938 2.985427 4.181436 4.536966 11 C 4.181569 2.985514 2.635149 3.781693 4.537066 12 C 3.765919 2.921281 2.170555 2.828761 3.707460 13 C 3.484716 3.190123 2.833918 2.945109 3.346136 14 C 2.944976 2.833716 3.190107 3.484665 3.346053 15 C 2.828416 2.170050 2.920981 3.765599 3.707147 16 H 4.491919 3.266714 3.769645 5.088956 5.409997 17 H 5.089125 3.769778 3.266962 4.492046 5.410137 18 H 4.455362 3.666021 2.560249 2.952881 4.103280 19 H 3.326101 3.402852 2.889273 2.416277 2.758072 20 H 2.416218 2.889201 3.402893 3.326103 2.758035 21 H 2.952649 2.559902 3.665841 4.455171 4.103087 22 H 4.571429 4.277975 3.887606 3.967863 4.388770 23 H 3.967698 3.887328 4.277941 4.571424 4.388728 6 7 8 9 10 6 H 0.000000 7 H 2.693885 0.000000 8 O 4.533114 2.931730 0.000000 9 O 2.931726 4.533154 4.437559 0.000000 10 C 2.643807 3.278968 5.163921 4.524199 0.000000 11 C 3.279216 2.643826 4.524250 5.164052 1.396748 12 C 3.630094 2.423587 3.369281 4.835566 2.393914 13 C 4.056680 3.515093 3.472143 4.337048 2.889245 14 C 3.515060 4.056537 4.336996 3.472044 2.494332 15 C 2.423312 3.629702 4.835271 3.369019 1.394405 16 H 2.896922 3.892469 6.109817 5.118091 1.099486 17 H 3.892743 2.897024 5.118197 6.109975 2.171126 18 H 4.407240 2.503986 3.106407 5.596163 3.396802 19 H 4.423998 3.660222 2.693029 4.174075 3.838138 20 H 3.660284 4.423955 4.174046 2.693004 3.395654 21 H 2.503785 4.406983 5.595984 3.106215 2.172238 22 H 5.078421 4.438324 4.298391 5.339424 3.465715 23 H 4.438176 5.078234 5.339455 4.298241 2.975222 11 12 13 14 15 11 C 0.000000 12 C 1.394375 0.000000 13 C 2.494351 1.489754 0.000000 14 C 2.889233 2.519065 1.522081 0.000000 15 C 2.393933 2.710973 2.519074 1.489770 0.000000 16 H 2.171139 3.394778 3.983816 3.471480 2.172963 17 H 1.099488 2.172950 3.471517 3.983806 3.394786 18 H 2.172231 1.102241 2.206062 3.506901 3.801490 19 H 3.395617 2.154468 1.124019 2.179881 3.294649 20 H 3.838202 3.294748 2.179879 1.124017 2.154480 21 H 3.396837 3.801556 3.506917 2.206048 1.102255 22 H 2.975363 2.118082 1.126168 2.170242 3.258331 23 H 3.465564 3.258197 2.170238 1.126165 2.118096 16 17 18 19 20 16 H 0.000000 17 H 2.509360 0.000000 18 H 4.310781 2.516102 0.000000 19 H 4.935344 4.313546 2.489018 0.000000 20 H 4.313562 4.935412 4.169644 2.291901 0.000000 21 H 2.516067 4.310800 4.882611 4.169609 2.489064 22 H 4.493426 3.810084 2.592894 1.800448 2.902361 23 H 3.809907 4.493268 4.214619 2.902465 1.800449 21 22 23 21 H 0.000000 22 H 4.214670 0.000000 23 H 2.592776 2.261175 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 1.425140 -1.139730 -0.238392 2 6 0 0.292058 -0.705084 -1.099771 3 6 0 0.292028 0.705035 -1.099871 4 6 0 1.424973 1.139906 -0.238501 5 8 0 2.077219 0.000147 0.273963 6 1 0 -0.065963 -1.347001 -1.908168 7 1 0 -0.066256 1.346884 -1.908181 8 8 0 1.885738 2.218906 0.097895 9 8 0 1.886064 -2.218652 0.098031 10 6 0 -2.306507 -0.698527 -0.663514 11 6 0 -2.306721 0.698221 -0.663446 12 6 0 -1.370817 1.355437 0.134322 13 6 0 -0.965899 0.760987 1.438944 14 6 0 -0.965729 -0.761094 1.438887 15 6 0 -1.370317 -1.355536 0.134141 16 1 0 -2.914859 -1.254902 -1.390992 17 1 0 -2.915226 1.254458 -1.390904 18 1 0 -1.211975 2.441249 0.030798 19 1 0 0.044851 1.145999 1.744835 20 1 0 0.045060 -1.145902 1.744900 21 1 0 -1.211425 -2.441362 0.030704 22 1 0 -1.692879 1.130425 2.215648 23 1 0 -1.692746 -1.130750 2.215449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200870 0.8808861 0.6754316 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5626356490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\Gau-2320.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198479328E-01 A.U. after 2 cycles Convg = 0.4115D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.69D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97165 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205097 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677289 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829395 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829376 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263270 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263260 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149002 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080645 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.151524 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151516 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.080729 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859920 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861882 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892497 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892503 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861889 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897096 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897104 Mulliken atomic charges: 1 1 C 0.322693 2 C -0.205097 3 C -0.205306 4 C 0.322711 5 O -0.264537 6 H 0.170605 7 H 0.170624 8 O -0.263270 9 O -0.263260 10 C -0.148934 11 C -0.149002 12 C -0.080645 13 C -0.151524 14 C -0.151516 15 C -0.080729 16 H 0.140077 17 H 0.140080 18 H 0.138118 19 H 0.107503 20 H 0.107497 21 H 0.138111 22 H 0.102904 23 H 0.102896 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322693 2 C -0.034492 3 C -0.034682 4 C 0.322711 5 O -0.264537 8 O -0.263270 9 O -0.263260 10 C -0.008856 11 C -0.008922 12 C 0.057473 13 C 0.058883 14 C 0.058878 15 C 0.057382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154879 2 C -0.135795 3 C -0.136506 4 C 1.155129 5 O -0.819614 6 H 0.094417 7 H 0.094478 8 O -0.718185 9 O -0.718141 10 C -0.156925 11 C -0.157260 12 C -0.119044 13 C -0.063246 14 C -0.063140 15 C -0.119597 16 H 0.140654 17 H 0.140654 18 H 0.098330 19 H 0.057121 20 H 0.057111 21 H 0.098372 22 H 0.058156 23 H 0.058133 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154879 2 C -0.041378 3 C -0.042028 4 C 1.155129 5 O -0.819614 6 H 0.000000 7 H 0.000000 8 O -0.718185 9 O -0.718141 10 C -0.016271 11 C -0.016606 12 C -0.020714 13 C 0.052031 14 C 0.052103 15 C -0.021224 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2723 Y= -0.0006 Z= -1.7786 Tot= 5.5642 N-N= 4.705626356490D+02 E-N=-8.432766641096D+02 KE=-4.715054472302D+01 Exact polarizability: 112.812 0.002 122.734 7.064 0.003 70.265 Approx polarizability: 87.618 0.004 117.861 8.100 0.003 51.676 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 --- -812.3792 -1.3559 -1.2295 -0.0047 0.2273 1.0447 Low frequencies --- 1.6542 60.8585 123.8844 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -812.3792 60.8585 123.8844 Red. masses -- 7.0436 4.4895 7.1637 Frc consts -- 2.7388 0.0098 0.0648 IR Inten -- 96.7984 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 2 6 0.25 0.13 -0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 3 6 0.25 -0.12 -0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 4 6 0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 5 8 0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 6 1 -0.28 -0.12 0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 7 1 -0.28 0.12 0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 8 8 -0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 9 8 -0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 10 6 0.05 -0.09 0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 11 6 0.05 0.09 0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 12 6 -0.32 0.07 0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 13 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 14 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 15 6 -0.32 -0.07 0.16 0.09 0.04 0.12 -0.15 0.06 0.03 16 1 0.18 0.05 -0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 17 1 0.18 -0.05 -0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 18 1 -0.04 0.02 0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 19 1 0.02 0.01 -0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 20 1 0.02 -0.01 -0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 21 1 -0.04 -0.02 0.05 0.16 0.04 0.22 -0.30 0.04 0.05 22 1 0.07 -0.03 0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 23 1 0.07 0.03 0.08 0.19 0.15 0.12 -0.02 0.09 0.05 4 5 6 A A A Frequencies -- 139.2273 167.5012 218.8998 Red. masses -- 8.3665 14.3956 4.4355 Frc consts -- 0.0956 0.2380 0.1252 IR Inten -- 4.1529 0.3655 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 2 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 3 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 4 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 5 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 6 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 8 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 9 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 10 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 11 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 12 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 13 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 14 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 15 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 16 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 1 -0.04 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 18 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 19 1 -0.24 -0.01 0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 20 1 -0.24 0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 21 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 22 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 23 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 7 8 9 A A A Frequencies -- 234.7817 257.8355 359.4576 Red. masses -- 3.8327 1.9108 3.0029 Frc consts -- 0.1245 0.0748 0.2286 IR Inten -- 3.3478 0.1315 2.8083 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 2 6 0.04 0.00 0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 3 6 0.04 0.00 0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 4 6 0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 -0.06 5 8 0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 0.01 6 1 0.04 0.00 0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 7 1 0.04 0.00 0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 8 8 0.06 -0.02 0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 9 8 0.06 0.02 0.07 -0.03 0.01 0.03 0.03 0.02 0.03 10 6 -0.22 0.00 0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 11 6 -0.22 0.00 0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 12 6 -0.07 0.00 -0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 13 6 0.13 0.00 -0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 14 6 0.13 0.00 -0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 15 6 -0.07 0.00 -0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 16 1 -0.39 0.00 0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 17 1 -0.39 0.00 0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 18 1 -0.09 0.00 -0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 19 1 0.15 0.01 -0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 20 1 0.15 -0.01 -0.26 0.27 0.11 -0.28 -0.20 0.00 0.24 21 1 -0.09 0.00 -0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 22 1 0.23 -0.01 -0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 23 1 0.23 0.01 -0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6314 446.5653 500.8263 Red. masses -- 11.0339 7.0428 2.1243 Frc consts -- 0.9920 0.8275 0.3139 IR Inten -- 19.5817 0.0300 0.0482 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 2 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 3 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 4 6 0.13 -0.01 0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 5 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 6 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 7 1 0.20 0.02 0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 8 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 -0.02 0.01 -0.03 9 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 0.02 0.01 0.03 10 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 11 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 12 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 13 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 14 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 15 6 0.04 0.01 -0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 16 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 -0.42 -0.06 0.40 17 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 0.42 -0.06 -0.40 18 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 -0.10 0.03 0.08 19 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 20 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 21 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 0.10 0.03 -0.08 22 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 23 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 13 14 15 A A A Frequencies -- 554.9275 581.9364 601.5179 Red. masses -- 6.2294 5.5740 5.5636 Frc consts -- 1.1302 1.1122 1.1861 IR Inten -- 17.4635 0.4698 1.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 2 6 0.19 -0.14 0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 3 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 4 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 5 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 6 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 7 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 8 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 9 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 10 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 11 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 12 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 13 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 14 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 15 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 16 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 17 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 18 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 19 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 20 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 21 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 22 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 23 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 16 17 18 A A A Frequencies -- 674.2457 698.0964 734.5139 Red. masses -- 6.7828 12.1767 6.0653 Frc consts -- 1.8167 3.4963 1.9280 IR Inten -- 9.2680 0.8742 4.8167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 2 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 3 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 4 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 5 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 6 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 7 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 8 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 9 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 10 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 11 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 12 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 13 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 14 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 15 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 16 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 17 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 18 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 20 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 21 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 22 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 23 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5569 802.3755 819.7810 Red. masses -- 5.8261 1.1456 1.2140 Frc consts -- 2.0434 0.4346 0.4807 IR Inten -- 7.5790 72.0803 0.3743 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 -0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 2 6 -0.02 0.24 0.23 0.02 -0.01 -0.03 -0.01 0.01 0.02 3 6 0.02 0.24 -0.23 0.02 0.01 -0.03 -0.01 -0.01 0.02 4 6 -0.25 -0.05 0.08 -0.01 0.00 0.01 0.01 0.00 -0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 -0.23 0.22 0.34 0.14 0.00 -0.09 -0.22 -0.04 0.16 7 1 0.24 0.22 -0.34 0.14 0.00 -0.09 -0.22 0.04 0.16 8 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 -0.02 0.04 0.01 -0.05 -0.01 -0.01 -0.01 11 6 0.04 -0.03 0.02 0.04 -0.01 -0.05 -0.01 0.01 -0.01 12 6 0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.03 0.00 13 6 0.02 -0.01 0.00 0.01 -0.01 0.02 0.08 0.00 -0.02 14 6 -0.02 -0.01 0.00 0.01 0.01 0.02 0.08 0.00 -0.02 15 6 -0.02 0.03 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.00 16 1 0.01 -0.01 -0.07 -0.33 -0.06 0.32 0.05 -0.03 -0.04 17 1 -0.01 -0.01 0.07 -0.33 0.06 0.32 0.05 0.03 -0.04 18 1 -0.19 0.06 0.10 -0.40 0.09 0.26 -0.03 -0.03 0.01 19 1 -0.01 -0.03 0.10 -0.03 0.04 0.08 -0.15 0.27 0.31 20 1 0.01 -0.03 -0.10 -0.03 -0.04 0.08 -0.15 -0.27 0.31 21 1 0.19 0.06 -0.10 -0.40 -0.09 0.26 -0.03 0.03 0.01 22 1 -0.05 -0.02 -0.06 -0.06 -0.03 -0.03 -0.32 -0.26 -0.24 23 1 0.05 -0.02 0.06 -0.06 0.03 -0.03 -0.32 0.26 -0.24 22 23 24 A A A Frequencies -- 877.6139 891.9327 971.0812 Red. masses -- 1.5093 1.1532 1.4849 Frc consts -- 0.6849 0.5405 0.8250 IR Inten -- 1.2850 13.6350 1.0171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 2 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 3 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 4 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 5 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 6 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 7 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 8 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 11 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 12 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 13 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 14 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 15 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 16 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 17 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 18 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.17 0.01 -0.15 19 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 20 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 21 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 22 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 23 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.7662 984.8488 996.8706 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0538 2.7348 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 0.00 -0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 3 6 0.01 0.00 -0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 4 6 -0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 -0.01 5 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.26 -0.17 0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 7 1 -0.26 0.17 0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 8 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 0.01 0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 11 6 -0.02 0.00 0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 12 6 0.07 -0.04 -0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 13 6 -0.03 -0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 14 6 -0.03 0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 15 6 0.07 0.04 -0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 16 1 0.20 0.00 -0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 17 1 0.20 0.00 -0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 18 1 -0.37 0.05 0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 19 1 0.04 -0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 20 1 0.04 0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 21 1 -0.37 -0.05 0.28 0.15 0.03 -0.07 -0.34 0.05 0.29 22 1 0.03 0.15 -0.06 -0.03 0.00 -0.04 0.08 -0.14 0.13 23 1 0.03 -0.15 -0.07 0.03 -0.01 0.04 -0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1427 1063.8607 1068.9954 Red. masses -- 1.6383 2.0730 2.1179 Frc consts -- 1.0828 1.3823 1.4260 IR Inten -- 0.0558 1.9123 19.0255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 2 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 4 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 5 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 6 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 7 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 10 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 11 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 12 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 13 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 14 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 15 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 16 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 17 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 18 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 19 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 20 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 21 1 -0.16 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 22 1 -0.21 -0.05 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 23 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.04 -0.02 31 32 33 A A A Frequencies -- 1095.9774 1099.5927 1101.8514 Red. masses -- 1.1725 5.1560 1.6995 Frc consts -- 0.8298 3.6730 1.2156 IR Inten -- 3.2209 2.8517 9.3883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 2 6 0.05 0.03 0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 3 6 0.05 -0.03 0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 4 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 5 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 6 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 7 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 -0.11 0.09 0.14 8 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 9 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 12 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 13 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 14 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 15 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 16 1 0.01 0.00 -0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 17 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 18 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 19 1 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 20 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 21 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 22 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 23 1 -0.01 -0.11 -0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6175 1167.4982 1182.3549 Red. masses -- 1.1602 1.1564 1.2248 Frc consts -- 0.9208 0.9287 1.0088 IR Inten -- 1.3441 3.2302 0.6738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 6 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 7 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 11 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 12 6 -0.03 0.03 0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 13 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 14 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 15 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 16 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 17 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 18 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 19 1 0.09 -0.35 0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 20 1 0.09 0.35 0.30 0.07 0.41 0.08 -0.02 -0.08 0.01 21 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 22 1 -0.09 0.39 -0.29 0.01 -0.51 0.17 0.05 -0.10 0.12 23 1 -0.09 -0.38 -0.29 -0.02 -0.51 -0.17 0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.6949 1203.0949 1208.2679 Red. masses -- 1.4766 1.5015 2.0291 Frc consts -- 1.2500 1.2805 1.7453 IR Inten -- 91.9102 0.8589 162.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 2 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 3 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 4 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 5 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 6 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 7 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 8 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 10 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 11 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 12 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 14 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 15 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 16 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 17 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 18 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 19 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 20 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 21 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 22 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 23 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1242.7549 1303.9973 1335.8863 Red. masses -- 1.1072 2.6348 1.3208 Frc consts -- 1.0075 2.6397 1.3887 IR Inten -- 3.2012 0.0552 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 3 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 7 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 8 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 10 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 11 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 12 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 13 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 14 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 15 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 16 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 17 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 18 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 19 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 20 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 21 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 22 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 23 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5449 1401.5409 1409.4209 Red. masses -- 8.1494 1.1166 3.5024 Frc consts -- 9.2976 1.2923 4.0992 IR Inten -- 220.4210 5.3845 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 7 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 11 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 12 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 13 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 14 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 15 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 16 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 17 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 18 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 20 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 21 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 22 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 23 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 46 47 48 A A A Frequencies -- 1415.1981 1442.3999 1470.7126 Red. masses -- 1.1212 2.2877 6.0528 Frc consts -- 1.3230 2.8043 7.7136 IR Inten -- 3.2357 2.8754 95.6349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.03 -0.03 5 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.37 0.07 0.07 7 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 11 6 -0.01 0.01 -0.01 0.03 0.05 0.02 0.07 0.15 0.06 12 6 0.00 0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 13 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 14 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 -0.01 0.06 15 6 0.00 -0.01 0.00 -0.02 -0.07 -0.08 -0.02 0.06 -0.18 16 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 17 1 -0.01 0.00 -0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 18 1 0.00 0.01 0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 19 1 0.23 -0.24 -0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 20 1 0.23 0.24 -0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 21 1 0.00 -0.01 0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 22 1 -0.35 -0.25 -0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 23 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 49 50 51 A A A Frequencies -- 1544.1388 1665.6970 1691.7313 Red. masses -- 4.5789 9.5867 8.3907 Frc consts -- 6.4325 15.6716 14.1486 IR Inten -- 1.9034 14.3304 17.1344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 3 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 7 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 11 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 12 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 13 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 14 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 15 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 16 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 17 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 18 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 19 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 20 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 21 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 22 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 23 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6496 2176.0254 2980.7324 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3302 202.3706 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 2 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 3 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 4 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 5 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 9 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 20 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 21 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 23 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 55 56 57 A A A Frequencies -- 3003.4073 3071.9407 3073.1777 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1014 11.7126 4.7077 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 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 14 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 0.49 0.17 0.13 20 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 -0.50 0.18 -0.13 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.30 0.14 0.30 23 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 0.31 0.14 -0.31 58 59 60 A A A Frequencies -- 3165.2137 3166.3836 3186.6613 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6241 4.7369 32.5437 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.03 0.04 12 6 0.01 0.05 0.00 -0.01 -0.06 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 16 1 0.06 0.06 0.07 0.08 0.07 0.09 0.39 0.35 0.46 17 1 -0.06 0.05 -0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 18 1 -0.10 -0.66 0.06 0.11 0.70 -0.07 0.02 0.11 -0.01 19 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.11 -0.71 -0.07 0.10 -0.65 -0.06 -0.02 0.11 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8622 3224.5185 3230.6159 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2430 46.3167 82.8187 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 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.02 -0.02 0.24 0.42 0.52 0.23 0.41 0.51 7 1 -0.01 0.02 -0.02 -0.23 0.41 -0.51 0.24 -0.42 0.52 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 17 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 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 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.190592048.779362671.98234 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 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) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22009 0.88089 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.4 (Joules/Mol) 116.27807 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.24 200.32 241.00 314.95 (Kelvin) 337.80 370.97 517.18 562.03 642.51 720.58 798.42 837.28 865.45 970.09 1004.40 1056.80 1110.10 1154.44 1179.48 1262.69 1283.29 1397.17 1405.35 1416.98 1434.27 1523.87 1530.66 1538.04 1576.87 1582.07 1585.32 1669.87 1679.77 1701.14 1724.65 1730.98 1738.43 1788.04 1876.16 1922.04 2002.12 2016.50 2027.84 2036.15 2075.29 2116.02 2221.67 2396.56 2434.02 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.03 4555.71 4584.89 4599.57 4639.36 4648.13 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164993D-68 -68.782535 -158.377639 Total V=0 0.281696D+17 16.449780 37.877019 Vib (Bot) 0.173431D-82 -82.760873 -190.563953 Vib (Bot) 1 0.339282D+01 0.530561 1.221663 Vib (Bot) 2 0.164808D+01 0.216977 0.499608 Vib (Bot) 3 0.146076D+01 0.164580 0.378959 Vib (Bot) 4 0.120411D+01 0.080665 0.185737 Vib (Bot) 5 0.904043D+00 -0.043811 -0.100878 Vib (Bot) 6 0.837130D+00 -0.077207 -0.177776 Vib (Bot) 7 0.754116D+00 -0.122562 -0.282210 Vib (Bot) 8 0.510093D+00 -0.292351 -0.673162 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777868 Vib (Bot) 10 0.385082D+00 -0.414446 -0.954298 Vib (Bot) 11 0.327923D+00 -0.484228 -1.114976 Vib (Bot) 12 0.281459D+00 -0.550585 -1.267768 Vib (Bot) 13 0.261346D+00 -0.582785 -1.341912 Vib (Bot) 14 0.247851D+00 -0.605810 -1.394929 Vib (V=0) 0.296102D+03 2.471442 5.690705 Vib (V=0) 1 0.392947D+01 0.594334 1.368504 Vib (V=0) 2 0.222225D+01 0.346793 0.798521 Vib (V=0) 3 0.204396D+01 0.310473 0.714891 Vib (V=0) 4 0.180379D+01 0.256186 0.589891 Vib (V=0) 5 0.153310D+01 0.185570 0.427291 Vib (V=0) 6 0.147508D+01 0.168816 0.388714 Vib (V=0) 7 0.140482D+01 0.147619 0.339906 Vib (V=0) 8 0.121428D+01 0.084319 0.194151 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113110D+01 0.053501 0.123191 Vib (V=0) 11 0.109794D+01 0.040579 0.093437 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008023 13.833984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000685 0.000001252 -0.000002844 2 6 -0.000003569 -0.000023620 0.000003676 3 6 -0.000027177 0.000023602 0.000021158 4 6 0.000007916 0.000001716 0.000000914 5 8 -0.000000020 0.000000968 0.000001100 6 1 0.000002778 -0.000000172 -0.000002689 7 1 -0.000000544 0.000001765 -0.000004835 8 8 -0.000000111 0.000000033 0.000000321 9 8 0.000000610 -0.000001912 0.000000603 10 6 -0.000007024 0.000010863 -0.000005538 11 6 -0.000009456 -0.000015158 -0.000009586 12 6 0.000036534 -0.000004090 -0.000015648 13 6 -0.000001563 0.000000476 0.000005154 14 6 0.000000403 0.000001450 0.000003001 15 6 0.000007549 -0.000004287 0.000000715 16 1 -0.000001693 0.000000661 0.000000517 17 1 -0.000000749 0.000000597 0.000001412 18 1 -0.000004948 0.000004521 0.000002699 19 1 -0.000000263 -0.000000024 -0.000000586 20 1 -0.000000117 0.000000389 0.000000345 21 1 -0.000000046 0.000001423 -0.000000753 22 1 0.000000764 -0.000000110 0.000000316 23 1 0.000000045 -0.000000343 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036534 RMS 0.000008373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013395 RMS 0.000002005 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03649 0.00062 0.00185 0.00369 0.00392 Eigenvalues --- 0.00449 0.00500 0.00761 0.00779 0.00811 Eigenvalues --- 0.00874 0.00943 0.01252 0.01284 0.01381 Eigenvalues --- 0.01399 0.01608 0.01632 0.01903 0.01939 Eigenvalues --- 0.02152 0.02496 0.03034 0.03264 0.03274 Eigenvalues --- 0.03723 0.03818 0.03915 0.04012 0.04429 Eigenvalues --- 0.04855 0.05536 0.05590 0.06463 0.07463 Eigenvalues --- 0.08958 0.10172 0.11747 0.11903 0.17158 Eigenvalues --- 0.21973 0.23671 0.24732 0.25755 0.27555 Eigenvalues --- 0.27675 0.28771 0.29014 0.30192 0.31054 Eigenvalues --- 0.33583 0.33610 0.34010 0.35777 0.36213 Eigenvalues --- 0.36679 0.37060 0.41722 0.45545 0.52474 Eigenvalues --- 0.64373 1.01643 1.01775 Eigenvectors required to have negative eigenvalues: R8 R13 R9 R14 R19 1 0.36586 0.36561 0.21818 0.21805 0.16728 R21 R7 R12 D26 D22 1 0.16715 0.14157 0.14150 -0.13095 0.13091 Angle between quadratic step and forces= 82.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81231 0.00000 0.00000 -0.00003 -0.00003 2.81227 R2 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56599 0.00000 0.00000 0.00004 0.00004 4.56603 R5 2.66474 0.00001 0.00000 -0.00001 -0.00001 2.66472 R6 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R7 4.97931 0.00000 0.00000 0.00028 0.00028 4.97959 R8 4.10080 0.00000 0.00000 0.00065 0.00065 4.10145 R9 4.83751 0.00000 0.00000 0.00053 0.00053 4.83805 R10 2.81222 0.00001 0.00000 0.00005 0.00005 2.81227 R11 2.06465 0.00001 0.00000 0.00002 0.00002 2.06467 R12 4.97971 0.00000 0.00000 -0.00012 -0.00012 4.97959 R13 4.10175 -0.00001 0.00000 -0.00030 -0.00030 4.10145 R14 4.83817 0.00000 0.00000 -0.00012 -0.00012 4.83805 R15 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R16 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R17 4.56610 0.00000 0.00000 -0.00007 -0.00007 4.56603 R18 4.99607 0.00000 0.00000 -0.00003 -0.00003 4.99604 R19 4.57940 0.00000 0.00000 0.00029 0.00029 4.57969 R20 4.99611 0.00000 0.00000 -0.00006 -0.00006 4.99604 R21 4.57992 0.00000 0.00000 -0.00023 -0.00023 4.57969 R22 5.08909 0.00000 0.00000 0.00000 0.00000 5.08909 R23 5.08904 0.00000 0.00000 0.00005 0.00005 5.08908 R24 2.63947 -0.00001 0.00000 0.00002 0.00002 2.63950 R25 2.63504 0.00001 0.00000 -0.00005 -0.00005 2.63499 R26 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R27 2.63499 0.00001 0.00000 0.00000 0.00000 2.63499 R28 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R29 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R30 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R31 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R32 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R33 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R34 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R35 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R36 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R37 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A3 1.61177 0.00000 0.00000 0.00001 0.00001 1.61178 A4 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A5 1.53873 0.00000 0.00000 -0.00001 -0.00001 1.53872 A6 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A7 2.10151 0.00000 0.00000 0.00004 0.00004 2.10155 A8 2.28598 0.00000 0.00000 -0.00006 -0.00006 2.28593 A9 1.73817 0.00000 0.00000 -0.00002 -0.00002 1.73816 A10 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A11 2.19871 0.00000 0.00000 0.00006 0.00006 2.19878 A12 1.56830 0.00000 0.00000 -0.00004 -0.00004 1.56826 A13 1.87524 0.00000 0.00000 -0.00008 -0.00008 1.87516 A14 2.31621 0.00000 0.00000 -0.00013 -0.00013 2.31608 A15 1.30342 0.00000 0.00000 -0.00010 -0.00010 1.30332 A16 0.86237 0.00000 0.00000 -0.00008 -0.00008 0.86229 A17 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A18 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A19 1.56822 0.00000 0.00000 0.00004 0.00004 1.56826 A20 1.87509 0.00000 0.00000 0.00007 0.00007 1.87516 A21 2.31600 0.00000 0.00000 0.00008 0.00008 2.31608 A22 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A23 2.28588 0.00000 0.00000 0.00005 0.00005 2.28593 A24 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A25 1.56423 0.00000 0.00000 0.00004 0.00004 1.56427 A26 1.30332 0.00000 0.00000 0.00000 0.00000 1.30332 A27 0.86227 0.00000 0.00000 0.00002 0.00002 0.86229 A28 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A29 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A30 1.61181 0.00000 0.00000 -0.00003 -0.00003 1.61178 A31 2.02630 0.00000 0.00000 0.00002 0.00002 2.02631 A32 1.53871 0.00000 0.00000 0.00001 0.00001 1.53872 A33 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A34 1.57344 0.00000 0.00000 -0.00011 -0.00011 1.57333 A35 2.02068 0.00000 0.00000 0.00002 0.00002 2.02070 A36 1.81876 0.00000 0.00000 -0.00011 -0.00011 1.81865 A37 1.60410 0.00000 0.00000 0.00003 0.00003 1.60413 A38 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A39 2.10131 0.00000 0.00000 -0.00003 -0.00003 2.10129 A40 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A41 1.57322 0.00000 0.00000 0.00011 0.00011 1.57333 A42 2.02074 0.00000 0.00000 -0.00004 -0.00004 2.02070 A43 1.81852 0.00000 0.00000 0.00013 0.00013 1.81865 A44 1.60418 0.00000 0.00000 -0.00005 -0.00005 1.60413 A45 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A46 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A47 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A48 1.74178 0.00000 0.00000 0.00005 0.00005 1.74184 A49 2.20225 0.00000 0.00000 0.00008 0.00008 2.20233 A50 1.41694 0.00000 0.00000 0.00005 0.00005 1.41699 A51 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08907 A52 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A53 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A54 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A55 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A56 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A57 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A58 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A59 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A60 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A61 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A62 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A63 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A64 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A65 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A66 1.74198 0.00000 0.00000 -0.00014 -0.00014 1.74184 A67 2.20250 0.00000 0.00000 -0.00017 -0.00017 2.20233 A68 1.41698 0.00000 0.00000 0.00001 0.00001 1.41699 A69 2.08900 0.00000 0.00000 0.00007 0.00007 2.08907 A70 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A71 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A72 1.86437 0.00000 0.00000 0.00001 0.00001 1.86438 A73 2.19534 0.00000 0.00000 0.00000 0.00000 2.19533 A74 1.86428 0.00000 0.00000 0.00009 0.00009 1.86438 A75 2.19524 0.00000 0.00000 0.00010 0.00010 2.19533 D1 0.00999 0.00000 0.00000 -0.00006 -0.00006 0.00992 D2 2.68138 0.00000 0.00000 0.00020 0.00020 2.68159 D3 -1.82574 0.00000 0.00000 -0.00001 -0.00001 -1.82575 D4 -1.93926 0.00000 0.00000 0.00002 0.00002 -1.93924 D5 -2.34639 0.00000 0.00000 0.00007 0.00007 -2.34632 D6 -3.12869 0.00000 0.00000 -0.00006 -0.00006 -3.12875 D7 -0.45730 0.00000 0.00000 0.00021 0.00021 -0.45709 D8 1.31877 0.00000 0.00000 0.00000 0.00000 1.31877 D9 1.20524 0.00000 0.00000 0.00003 0.00003 1.20527 D10 0.79812 0.00000 0.00000 0.00008 0.00008 0.79820 D11 1.56099 0.00000 0.00000 -0.00007 -0.00007 1.56092 D12 -2.05080 0.00000 0.00000 0.00020 0.00020 -2.05060 D13 -0.27473 0.00000 0.00000 -0.00001 -0.00001 -0.27475 D14 -0.38826 0.00000 0.00000 0.00002 0.00002 -0.38824 D15 -0.79538 0.00000 0.00000 0.00007 0.00007 -0.79531 D16 -0.01615 0.00000 0.00000 0.00002 0.00002 -0.01613 D17 3.12314 0.00000 0.00000 0.00001 0.00001 3.12316 D18 -1.61924 0.00000 0.00000 0.00002 0.00002 -1.61922 D19 -0.07004 0.00000 0.00000 -0.00002 -0.00002 -0.07006 D20 1.83233 0.00000 0.00000 -0.00002 -0.00002 1.83231 D21 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D22 2.63802 0.00000 0.00000 -0.00005 -0.00005 2.63797 D23 -2.32522 0.00000 0.00000 0.00002 0.00002 -2.32520 D24 -1.85308 0.00000 0.00000 0.00002 0.00002 -1.85306 D25 -1.84690 0.00000 0.00000 0.00001 0.00001 -1.84690 D26 -2.63777 0.00000 0.00000 -0.00020 -0.00020 -2.63797 D27 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D28 1.32027 0.00000 0.00000 -0.00026 -0.00026 1.32001 D29 1.79241 0.00000 0.00000 -0.00026 -0.00026 1.79216 D30 1.79859 0.00000 0.00000 -0.00027 -0.00027 1.79831 D31 2.32519 0.00000 0.00000 0.00001 0.00001 2.32520 D32 -1.31990 0.00000 0.00000 -0.00012 -0.00012 -1.32001 D33 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D34 0.47219 0.00000 0.00000 -0.00005 -0.00005 0.47214 D35 0.47837 0.00000 0.00000 -0.00006 -0.00006 0.47830 D36 1.85302 0.00000 0.00000 0.00004 0.00004 1.85306 D37 -1.79207 0.00000 0.00000 -0.00009 -0.00009 -1.79216 D38 -0.47212 0.00000 0.00000 -0.00002 -0.00002 -0.47214 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 0.00619 0.00000 0.00000 -0.00003 -0.00003 0.00616 D41 1.84687 0.00000 0.00000 0.00003 0.00003 1.84690 D42 -1.79822 0.00000 0.00000 -0.00010 -0.00010 -1.79831 D43 -0.47827 0.00000 0.00000 -0.00003 -0.00003 -0.47830 D44 -0.00613 0.00000 0.00000 -0.00003 -0.00003 -0.00616 D45 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00000 D46 1.96565 0.00000 0.00000 0.00008 0.00008 1.96572 D47 -2.14853 0.00000 0.00000 -0.00001 -0.00001 -2.14854 D48 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D49 2.16892 0.00000 0.00000 0.00000 0.00000 2.16892 D50 2.67989 0.00000 0.00000 0.00002 0.00002 2.67990 D51 -1.43429 0.00000 0.00000 -0.00007 -0.00007 -1.43436 D52 0.87133 0.00000 0.00000 0.00000 0.00000 0.87134 D53 -1.07162 0.00000 0.00000 0.00001 0.00001 -1.07162 D54 -0.00985 0.00000 0.00000 -0.00007 -0.00007 -0.00992 D55 3.12883 0.00000 0.00000 -0.00008 -0.00008 3.12875 D56 -1.56085 0.00000 0.00000 -0.00007 -0.00007 -1.56092 D57 -2.68163 0.00000 0.00000 0.00005 0.00005 -2.68159 D58 0.45705 0.00000 0.00000 0.00004 0.00004 0.45709 D59 2.05055 0.00000 0.00000 0.00004 0.00004 2.05060 D60 1.82575 0.00000 0.00000 0.00000 0.00000 1.82575 D61 -1.31875 0.00000 0.00000 -0.00002 -0.00002 -1.31877 D62 0.27475 0.00000 0.00000 -0.00001 -0.00001 0.27475 D63 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 D64 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D65 0.38823 0.00000 0.00000 0.00001 0.00001 0.38824 D66 2.34629 0.00000 0.00000 0.00002 0.00002 2.34632 D67 -0.79821 0.00000 0.00000 0.00001 0.00001 -0.79820 D68 0.79529 0.00000 0.00000 0.00002 0.00002 0.79531 D69 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D70 -2.16897 0.00000 0.00000 0.00005 0.00005 -2.16892 D71 -1.96579 0.00000 0.00000 0.00007 0.00007 -1.96572 D72 2.14852 0.00000 0.00000 0.00002 0.00002 2.14854 D73 -2.67995 0.00000 0.00000 0.00004 0.00004 -2.67990 D74 1.43437 0.00000 0.00000 -0.00001 -0.00001 1.43436 D75 1.07159 0.00000 0.00000 0.00003 0.00003 1.07162 D76 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87134 D77 0.01610 0.00000 0.00000 0.00003 0.00003 0.01613 D78 -3.12320 0.00000 0.00000 0.00004 0.00004 -3.12316 D79 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D80 0.07008 0.00000 0.00000 -0.00002 -0.00002 0.07006 D81 -1.83230 0.00000 0.00000 -0.00002 -0.00002 -1.83231 D82 -1.03238 0.00000 0.00000 -0.00011 -0.00011 -1.03249 D83 1.03252 0.00000 0.00000 -0.00003 -0.00003 1.03249 D84 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D85 0.34077 0.00000 0.00000 -0.00005 -0.00005 0.34072 D86 -0.87215 0.00000 0.00000 -0.00003 -0.00003 -0.87218 D87 2.10097 0.00000 0.00000 -0.00003 -0.00003 2.10094 D88 -0.34069 0.00000 0.00000 -0.00003 -0.00003 -0.34072 D89 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D90 -1.21289 0.00000 0.00000 -0.00001 -0.00001 -1.21290 D91 1.76023 0.00000 0.00000 -0.00001 -0.00001 1.76022 D92 0.87212 0.00000 0.00000 0.00005 0.00005 0.87218 D93 1.21284 0.00000 0.00000 0.00006 0.00006 1.21290 D94 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D95 2.97304 0.00000 0.00000 0.00008 0.00008 2.97312 D96 -2.10095 0.00000 0.00000 0.00002 0.00002 -2.10094 D97 -1.76024 0.00000 0.00000 0.00002 0.00002 -1.76022 D98 -2.97315 0.00000 0.00000 0.00004 0.00004 -2.97312 D99 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D100 0.59985 0.00000 0.00000 -0.00017 -0.00017 0.59968 D101 -2.94919 0.00000 0.00000 0.00015 0.00015 -2.94904 D102 -2.71091 0.00000 0.00000 -0.00014 -0.00014 -2.71104 D103 0.02323 0.00000 0.00000 0.00019 0.00019 0.02342 D104 -0.59967 0.00000 0.00000 -0.00001 -0.00001 -0.59968 D105 2.94883 0.00000 0.00000 0.00022 0.00022 2.94904 D106 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D107 -0.02363 0.00000 0.00000 0.00021 0.00021 -0.02342 D108 -1.15175 0.00000 0.00000 -0.00005 -0.00005 -1.15180 D109 1.01170 0.00000 0.00000 -0.00005 -0.00005 1.01165 D110 3.02484 0.00000 0.00000 -0.00005 -0.00005 3.02479 D111 -1.24174 0.00000 0.00000 -0.00008 -0.00008 -1.24182 D112 0.92171 0.00000 0.00000 -0.00008 -0.00008 0.92163 D113 2.93485 0.00000 0.00000 -0.00008 -0.00008 2.93477 D114 0.57380 0.00000 0.00000 0.00005 0.00005 0.57385 D115 2.73724 0.00000 0.00000 0.00005 0.00005 2.73730 D116 -1.53279 0.00000 0.00000 0.00005 0.00005 -1.53274 D117 -2.95653 0.00000 0.00000 -0.00016 -0.00016 -2.95669 D118 -0.79308 0.00000 0.00000 -0.00016 -0.00016 -0.79324 D119 1.22007 0.00000 0.00000 -0.00016 -0.00016 1.21990 D120 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D121 2.16569 0.00000 0.00000 -0.00015 -0.00015 2.16554 D122 -2.08822 0.00000 0.00000 -0.00016 -0.00016 -2.08838 D123 -2.16539 0.00000 0.00000 -0.00015 -0.00015 -2.16554 D124 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D125 2.02942 0.00000 0.00000 -0.00016 -0.00016 2.02927 D126 2.08853 0.00000 0.00000 -0.00015 -0.00015 2.08838 D127 -2.02912 0.00000 0.00000 -0.00015 -0.00015 -2.02927 D128 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D129 -0.74081 0.00000 0.00000 0.00008 0.00008 -0.74073 D130 -0.36459 0.00000 0.00000 0.00010 0.00010 -0.36449 D131 1.45746 0.00000 0.00000 0.00009 0.00009 1.45755 D132 1.83368 0.00000 0.00000 0.00010 0.00010 1.83378 D133 -2.76525 0.00000 0.00000 0.00009 0.00009 -2.76516 D134 -2.38903 0.00000 0.00000 0.00010 0.00010 -2.38893 D135 1.15179 0.00000 0.00000 0.00001 0.00001 1.15180 D136 1.24184 0.00000 0.00000 -0.00002 -0.00002 1.24182 D137 -0.57406 0.00000 0.00000 0.00021 0.00021 -0.57385 D138 2.95678 0.00000 0.00000 -0.00010 -0.00010 2.95669 D139 -1.01165 0.00000 0.00000 0.00000 0.00000 -1.01165 D140 -0.92161 0.00000 0.00000 -0.00002 -0.00002 -0.92163 D141 -2.73750 0.00000 0.00000 0.00021 0.00021 -2.73730 D142 0.79334 0.00000 0.00000 -0.00010 -0.00010 0.79324 D143 -3.02481 0.00000 0.00000 0.00002 0.00002 -3.02479 D144 -2.93476 0.00000 0.00000 -0.00001 -0.00001 -2.93477 D145 1.53253 0.00000 0.00000 0.00022 0.00022 1.53274 D146 -1.21982 0.00000 0.00000 -0.00009 -0.00009 -1.21991 D147 -1.45767 0.00000 0.00000 0.00012 0.00012 -1.45755 D148 -1.83390 0.00000 0.00000 0.00011 0.00011 -1.83378 D149 0.74060 0.00000 0.00000 0.00013 0.00013 0.74073 D150 0.36437 0.00000 0.00000 0.00013 0.00013 0.36449 D151 2.76504 0.00000 0.00000 0.00012 0.00012 2.76516 D152 2.38881 0.00000 0.00000 0.00012 0.00012 2.38893 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.458745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,20) 2.4162 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,10) 2.6349 -DE/DX = 0.0 ! ! R8 R(2,15) 2.1701 -DE/DX = 0.0 ! ! R9 R(2,21) 2.5599 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R11 R(3,7) 1.0926 -DE/DX = 0.0 ! ! R12 R(3,11) 2.6351 -DE/DX = 0.0 ! ! R13 R(3,12) 2.1706 -DE/DX = 0.0 ! ! R14 R(3,18) 2.5602 -DE/DX = 0.0 ! ! R15 R(4,5) 1.4096 -DE/DX = 0.0 ! ! R16 R(4,8) 1.2205 -DE/DX = 0.0 ! ! R17 R(4,19) 2.4163 -DE/DX = 0.0 ! ! R18 R(6,10) 2.6438 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4233 -DE/DX = 0.0 ! ! R20 R(7,11) 2.6438 -DE/DX = 0.0 ! ! R21 R(7,12) 2.4236 -DE/DX = 0.0 ! ! R22 R(8,19) 2.693 -DE/DX = 0.0 ! ! R23 R(9,20) 2.693 -DE/DX = 0.0 ! ! R24 R(10,11) 1.3967 -DE/DX = 0.0 ! ! R25 R(10,15) 1.3944 -DE/DX = 0.0 ! ! R26 R(10,16) 1.0995 -DE/DX = 0.0 ! ! R27 R(11,12) 1.3944 -DE/DX = 0.0 ! ! R28 R(11,17) 1.0995 -DE/DX = 0.0 ! ! R29 R(12,13) 1.4898 -DE/DX = 0.0 ! ! R30 R(12,18) 1.1022 -DE/DX = 0.0 ! ! R31 R(13,14) 1.5221 -DE/DX = 0.0 ! ! R32 R(13,19) 1.124 -DE/DX = 0.0 ! ! R33 R(13,22) 1.1262 -DE/DX = 0.0 ! ! R34 R(14,15) 1.4898 -DE/DX = 0.0 ! ! R35 R(14,20) 1.124 -DE/DX = 0.0 ! ! R36 R(14,23) 1.1262 -DE/DX = 0.0 ! ! R37 R(15,21) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.051 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.8488 -DE/DX = 0.0 ! ! A3 A(2,1,20) 92.3478 -DE/DX = 0.0 ! ! A4 A(5,1,9) 116.1 -DE/DX = 0.0 ! ! A5 A(5,1,20) 88.1628 -DE/DX = 0.0 ! ! A6 A(1,2,3) 106.9848 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.4077 -DE/DX = 0.0 ! ! A8 A(1,2,10) 130.9773 -DE/DX = 0.0 ! ! A9 A(1,2,15) 99.5901 -DE/DX = 0.0 ! ! A10 A(1,2,21) 89.626 -DE/DX = 0.0 ! ! A11 A(3,2,6) 125.9771 -DE/DX = 0.0 ! ! A12 A(3,2,10) 89.8569 -DE/DX = 0.0 ! ! A13 A(3,2,15) 107.4435 -DE/DX = 0.0 ! ! A14 A(3,2,21) 132.7093 -DE/DX = 0.0 ! ! A15 A(6,2,21) 74.6804 -DE/DX = 0.0 ! ! A16 A(10,2,21) 49.4101 -DE/DX = 0.0 ! ! A17 A(2,3,4) 106.9875 -DE/DX = 0.0 ! ! A18 A(2,3,7) 125.9819 -DE/DX = 0.0 ! ! A19 A(2,3,11) 89.8524 -DE/DX = 0.0 ! ! A20 A(2,3,12) 107.435 -DE/DX = 0.0 ! ! A21 A(2,3,18) 132.6972 -DE/DX = 0.0 ! ! A22 A(4,3,7) 120.4113 -DE/DX = 0.0 ! ! A23 A(4,3,11) 130.9713 -DE/DX = 0.0 ! ! A24 A(4,3,12) 99.5872 -DE/DX = 0.0 ! ! A25 A(4,3,18) 89.624 -DE/DX = 0.0 ! ! A26 A(7,3,18) 74.6745 -DE/DX = 0.0 ! ! A27 A(11,3,18) 49.4044 -DE/DX = 0.0 ! ! A28 A(3,4,5) 109.0509 -DE/DX = 0.0 ! ! A29 A(3,4,8) 134.8507 -DE/DX = 0.0 ! ! A30 A(3,4,19) 92.3499 -DE/DX = 0.0 ! ! A31 A(5,4,8) 116.0982 -DE/DX = 0.0 ! ! A32 A(5,4,19) 88.1617 -DE/DX = 0.0 ! ! A33 A(1,5,4) 107.9172 -DE/DX = 0.0 ! ! A34 A(2,10,11) 90.1517 -DE/DX = 0.0 ! ! A35 A(2,10,16) 115.7765 -DE/DX = 0.0 ! ! A36 A(6,10,11) 104.2074 -DE/DX = 0.0 ! ! A37 A(6,10,16) 91.9081 -DE/DX = 0.0 ! ! A38 A(11,10,15) 118.1155 -DE/DX = 0.0 ! ! A39 A(11,10,16) 120.3964 -DE/DX = 0.0 ! ! A40 A(15,10,16) 120.7669 -DE/DX = 0.0 ! ! A41 A(3,11,10) 90.139 -DE/DX = 0.0 ! ! A42 A(3,11,17) 115.7798 -DE/DX = 0.0 ! ! A43 A(7,11,10) 104.1935 -DE/DX = 0.0 ! ! A44 A(7,11,17) 91.9129 -DE/DX = 0.0 ! ! A45 A(10,11,12) 118.116 -DE/DX = 0.0 ! ! A46 A(10,11,17) 120.395 -DE/DX = 0.0 ! ! A47 A(12,11,17) 120.768 -DE/DX = 0.0 ! ! A48 A(3,12,13) 99.7968 -DE/DX = 0.0 ! ! A49 A(7,12,13) 126.1795 -DE/DX = 0.0 ! ! A50 A(7,12,18) 81.1848 -DE/DX = 0.0 ! ! A51 A(11,12,13) 119.6957 -DE/DX = 0.0 ! ! A52 A(11,12,18) 120.484 -DE/DX = 0.0 ! ! A53 A(13,12,18) 115.8591 -DE/DX = 0.0 ! ! A54 A(12,13,14) 113.5171 -DE/DX = 0.0 ! ! A55 A(12,13,19) 110.2462 -DE/DX = 0.0 ! ! A56 A(12,13,22) 107.3149 -DE/DX = 0.0 ! ! A57 A(14,13,19) 110.0257 -DE/DX = 0.0 ! ! A58 A(14,13,22) 109.1563 -DE/DX = 0.0 ! ! A59 A(19,13,22) 106.2855 -DE/DX = 0.0 ! ! A60 A(13,14,15) 113.5168 -DE/DX = 0.0 ! ! A61 A(13,14,20) 110.0256 -DE/DX = 0.0 ! ! A62 A(13,14,23) 109.1562 -DE/DX = 0.0 ! ! A63 A(15,14,20) 110.2462 -DE/DX = 0.0 ! ! A64 A(15,14,23) 107.3151 -DE/DX = 0.0 ! ! A65 A(20,14,23) 106.2859 -DE/DX = 0.0 ! ! A66 A(2,15,14) 99.8079 -DE/DX = 0.0 ! ! A67 A(6,15,14) 126.1942 -DE/DX = 0.0 ! ! A68 A(6,15,21) 81.1871 -DE/DX = 0.0 ! ! A69 A(10,15,14) 119.6911 -DE/DX = 0.0 ! ! A70 A(10,15,21) 120.4811 -DE/DX = 0.0 ! ! A71 A(14,15,21) 115.8557 -DE/DX = 0.0 ! ! A72 A(4,19,13) 106.8206 -DE/DX = 0.0 ! ! A73 A(8,19,13) 125.7836 -DE/DX = 0.0 ! ! A74 A(1,20,14) 106.8156 -DE/DX = 0.0 ! ! A75 A(9,20,14) 125.7778 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.5723 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 153.6319 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -104.6072 -DE/DX = 0.0 ! ! D4 D(5,1,2,15) -111.1116 -DE/DX = 0.0 ! ! D5 D(5,1,2,21) -134.4381 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -179.2607 -DE/DX = 0.0 ! ! D7 D(9,1,2,6) -26.2011 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) 75.5598 -DE/DX = 0.0 ! ! D9 D(9,1,2,15) 69.0554 -DE/DX = 0.0 ! ! D10 D(9,1,2,21) 45.7289 -DE/DX = 0.0 ! ! D11 D(20,1,2,3) 89.4384 -DE/DX = 0.0 ! ! D12 D(20,1,2,6) -117.502 -DE/DX = 0.0 ! ! D13 D(20,1,2,10) -15.7411 -DE/DX = 0.0 ! ! D14 D(20,1,2,15) -22.2455 -DE/DX = 0.0 ! ! D15 D(20,1,2,21) -45.5719 -DE/DX = 0.0 ! ! D16 D(2,1,5,4) -0.9253 -DE/DX = 0.0 ! ! D17 D(9,1,5,4) 178.9428 -DE/DX = 0.0 ! ! D18 D(20,1,5,4) -92.7754 -DE/DX = 0.0 ! ! D19 D(2,1,20,14) -4.0131 -DE/DX = 0.0 ! ! D20 D(5,1,20,14) 104.985 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -0.0046 -DE/DX = 0.0 ! ! D22 D(1,2,3,7) 151.1474 -DE/DX = 0.0 ! ! D23 D(1,2,3,11) -133.2253 -DE/DX = 0.0 ! ! D24 D(1,2,3,12) -106.1736 -DE/DX = 0.0 ! ! D25 D(1,2,3,18) -105.8198 -DE/DX = 0.0 ! ! D26 D(6,2,3,4) -151.1333 -DE/DX = 0.0 ! ! D27 D(6,2,3,7) 0.0187 -DE/DX = 0.0 ! ! D28 D(6,2,3,11) 75.646 -DE/DX = 0.0 ! ! D29 D(6,2,3,12) 102.6977 -DE/DX = 0.0 ! ! D30 D(6,2,3,18) 103.0515 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) 133.2236 -DE/DX = 0.0 ! ! D32 D(10,2,3,7) -75.6244 -DE/DX = 0.0 ! ! D33 D(10,2,3,11) 0.0029 -DE/DX = 0.0 ! ! D34 D(10,2,3,12) 27.0546 -DE/DX = 0.0 ! ! D35 D(10,2,3,18) 27.4084 -DE/DX = 0.0 ! ! D36 D(15,2,3,4) 106.17 -DE/DX = 0.0 ! ! D37 D(15,2,3,7) -102.678 -DE/DX = 0.0 ! ! D38 D(15,2,3,11) -27.0506 -DE/DX = 0.0 ! ! D39 D(15,2,3,12) 0.001 -DE/DX = 0.0 ! ! D40 D(15,2,3,18) 0.3548 -DE/DX = 0.0 ! ! D41 D(21,2,3,4) 105.8178 -DE/DX = 0.0 ! ! D42 D(21,2,3,7) -103.0302 -DE/DX = 0.0 ! ! D43 D(21,2,3,11) -27.4029 -DE/DX = 0.0 ! ! D44 D(21,2,3,12) -0.3512 -DE/DX = 0.0 ! ! D45 D(21,2,3,18) 0.0026 -DE/DX = 0.0 ! ! D46 D(1,2,10,11) 112.6232 -DE/DX = 0.0 ! ! D47 D(1,2,10,16) -123.1016 -DE/DX = 0.0 ! ! D48 D(3,2,10,11) -0.0055 -DE/DX = 0.0 ! ! D49 D(3,2,10,16) 124.2697 -DE/DX = 0.0 ! ! D50 D(21,2,10,11) 153.5462 -DE/DX = 0.0 ! ! D51 D(21,2,10,16) -82.1786 -DE/DX = 0.0 ! ! D52 D(1,2,15,14) 49.9237 -DE/DX = 0.0 ! ! D53 D(3,2,15,14) -61.3995 -DE/DX = 0.0 ! ! D54 D(2,3,4,5) -0.5644 -DE/DX = 0.0 ! ! D55 D(2,3,4,8) 179.2688 -DE/DX = 0.0 ! ! D56 D(2,3,4,19) -89.4301 -DE/DX = 0.0 ! ! D57 D(7,3,4,5) -153.6462 -DE/DX = 0.0 ! ! D58 D(7,3,4,8) 26.1871 -DE/DX = 0.0 ! ! D59 D(7,3,4,19) 117.4881 -DE/DX = 0.0 ! ! D60 D(11,3,4,5) 104.6079 -DE/DX = 0.0 ! ! D61 D(11,3,4,8) -75.5588 -DE/DX = 0.0 ! ! D62 D(11,3,4,19) 15.7422 -DE/DX = 0.0 ! ! D63 D(12,3,4,5) 111.1099 -DE/DX = 0.0 ! ! D64 D(12,3,4,8) -69.0569 -DE/DX = 0.0 ! ! D65 D(12,3,4,19) 22.2442 -DE/DX = 0.0 ! ! D66 D(18,3,4,5) 134.4327 -DE/DX = 0.0 ! ! D67 D(18,3,4,8) -45.734 -DE/DX = 0.0 ! ! D68 D(18,3,4,19) 45.567 -DE/DX = 0.0 ! ! D69 D(2,3,11,10) -0.0055 -DE/DX = 0.0 ! ! D70 D(2,3,11,17) -124.2728 -DE/DX = 0.0 ! ! D71 D(4,3,11,10) -112.6315 -DE/DX = 0.0 ! ! D72 D(4,3,11,17) 123.1012 -DE/DX = 0.0 ! ! D73 D(18,3,11,10) -153.5496 -DE/DX = 0.0 ! ! D74 D(18,3,11,17) 82.1831 -DE/DX = 0.0 ! ! D75 D(2,3,12,13) 61.3975 -DE/DX = 0.0 ! ! D76 D(4,3,12,13) -49.9248 -DE/DX = 0.0 ! ! D77 D(3,4,5,1) 0.9224 -DE/DX = 0.0 ! ! D78 D(8,4,5,1) -178.946 -DE/DX = 0.0 ! ! D79 D(19,4,5,1) 92.7743 -DE/DX = 0.0 ! ! D80 D(3,4,19,13) 4.0151 -DE/DX = 0.0 ! ! D81 D(5,4,19,13) -104.9829 -DE/DX = 0.0 ! ! D82 D(2,6,10,15) -59.1512 -DE/DX = 0.0 ! ! D83 D(3,7,11,12) 59.1591 -DE/DX = 0.0 ! ! D84 D(2,10,11,3) 0.003 -DE/DX = 0.0 ! ! D85 D(2,10,11,7) 19.5246 -DE/DX = 0.0 ! ! D86 D(2,10,11,12) -49.9704 -DE/DX = 0.0 ! ! D87 D(2,10,11,17) 120.3767 -DE/DX = 0.0 ! ! D88 D(6,10,11,3) -19.5201 -DE/DX = 0.0 ! ! D89 D(6,10,11,7) 0.0015 -DE/DX = 0.0 ! ! D90 D(6,10,11,12) -69.4935 -DE/DX = 0.0 ! ! D91 D(6,10,11,17) 100.8535 -DE/DX = 0.0 ! ! D92 D(15,10,11,3) 49.9691 -DE/DX = 0.0 ! ! D93 D(15,10,11,7) 69.4907 -DE/DX = 0.0 ! ! D94 D(15,10,11,12) -0.0043 -DE/DX = 0.0 ! ! D95 D(15,10,11,17) 170.3428 -DE/DX = 0.0 ! ! D96 D(16,10,11,3) -120.3759 -DE/DX = 0.0 ! ! D97 D(16,10,11,7) -100.8542 -DE/DX = 0.0 ! ! D98 D(16,10,11,12) -170.3492 -DE/DX = 0.0 ! ! D99 D(16,10,11,17) -0.0022 -DE/DX = 0.0 ! ! D100 D(11,10,15,14) 34.3689 -DE/DX = 0.0 ! ! D101 D(11,10,15,21) -168.9763 -DE/DX = 0.0 ! ! D102 D(16,10,15,14) -155.3235 -DE/DX = 0.0 ! ! D103 D(16,10,15,21) 1.3313 -DE/DX = 0.0 ! ! D104 D(10,11,12,13) -34.3587 -DE/DX = 0.0 ! ! D105 D(10,11,12,18) 168.9553 -DE/DX = 0.0 ! ! D106 D(17,11,12,13) 155.3319 -DE/DX = 0.0 ! ! D107 D(17,11,12,18) -1.3541 -DE/DX = 0.0 ! ! D108 D(3,12,13,14) -65.9906 -DE/DX = 0.0 ! ! D109 D(3,12,13,19) 57.9659 -DE/DX = 0.0 ! ! D110 D(3,12,13,22) 173.3107 -DE/DX = 0.0 ! ! D111 D(7,12,13,14) -71.1466 -DE/DX = 0.0 ! ! D112 D(7,12,13,19) 52.8099 -DE/DX = 0.0 ! ! D113 D(7,12,13,22) 168.1548 -DE/DX = 0.0 ! ! D114 D(11,12,13,14) 32.876 -DE/DX = 0.0 ! ! D115 D(11,12,13,19) 156.8326 -DE/DX = 0.0 ! ! D116 D(11,12,13,22) -87.8226 -DE/DX = 0.0 ! ! D117 D(18,12,13,14) -169.3966 -DE/DX = 0.0 ! ! D118 D(18,12,13,19) -45.44 -DE/DX = 0.0 ! ! D119 D(18,12,13,22) 69.9048 -DE/DX = 0.0 ! ! D120 D(12,13,14,15) 0.0089 -DE/DX = 0.0 ! ! D121 D(12,13,14,20) 124.0849 -DE/DX = 0.0 ! ! D122 D(12,13,14,23) -119.6462 -DE/DX = 0.0 ! ! D123 D(19,13,14,15) -124.0674 -DE/DX = 0.0 ! ! D124 D(19,13,14,20) 0.0085 -DE/DX = 0.0 ! ! D125 D(19,13,14,23) 116.2775 -DE/DX = 0.0 ! ! D126 D(22,13,14,15) 119.664 -DE/DX = 0.0 ! ! D127 D(22,13,14,20) -116.26 -DE/DX = 0.0 ! ! D128 D(22,13,14,23) 0.009 -DE/DX = 0.0 ! ! D129 D(12,13,19,4) -42.4455 -DE/DX = 0.0 ! ! D130 D(12,13,19,8) -20.8895 -DE/DX = 0.0 ! ! D131 D(14,13,19,4) 83.5063 -DE/DX = 0.0 ! ! D132 D(14,13,19,8) 105.0623 -DE/DX = 0.0 ! ! D133 D(22,13,19,4) -158.4371 -DE/DX = 0.0 ! ! D134 D(22,13,19,8) -136.8811 -DE/DX = 0.0 ! ! D135 D(13,14,15,2) 65.9929 -DE/DX = 0.0 ! ! D136 D(13,14,15,6) 71.152 -DE/DX = 0.0 ! ! D137 D(13,14,15,10) -32.8912 -DE/DX = 0.0 ! ! D138 D(13,14,15,21) 169.4112 -DE/DX = 0.0 ! ! D139 D(20,14,15,2) -57.9633 -DE/DX = 0.0 ! ! D140 D(20,14,15,6) -52.8041 -DE/DX = 0.0 ! ! D141 D(20,14,15,10) -156.8474 -DE/DX = 0.0 ! ! D142 D(20,14,15,21) 45.455 -DE/DX = 0.0 ! ! D143 D(23,14,15,2) -173.3087 -DE/DX = 0.0 ! ! D144 D(23,14,15,6) -168.1496 -DE/DX = 0.0 ! ! D145 D(23,14,15,10) 87.8072 -DE/DX = 0.0 ! ! D146 D(23,14,15,21) -69.8905 -DE/DX = 0.0 ! ! D147 D(13,14,20,1) -83.5183 -DE/DX = 0.0 ! ! D148 D(13,14,20,9) -105.0746 -DE/DX = 0.0 ! ! D149 D(15,14,20,1) 42.433 -DE/DX = 0.0 ! ! D150 D(15,14,20,9) 20.8767 -DE/DX = 0.0 ! ! D151 D(23,14,20,1) 158.425 -DE/DX = 0.0 ! ! 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