Entering Link 1 = C:\G09W\l1.exe PID= 2348. 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 01-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1 210exoTSoptberny.chk ---------------------------------------------------- # opt=(calcfc,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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- exo opt berny ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.42923 1.13592 -0.23653 O 2.07356 -0.00774 0.27687 C 1.41848 -1.14382 -0.24041 C 0.28911 -0.70235 -1.10291 C 0.29492 0.70791 -1.09953 H -0.07118 -1.33979 -1.91378 H -0.05982 1.35293 -1.90695 O 1.87479 -2.22516 0.0942 O 1.89654 2.21242 0.09894 C -0.95438 0.75317 1.44274 C -1.35928 1.35971 0.14351 C -1.37939 -1.35125 0.12516 C -0.97336 -0.76883 1.43488 H 0.0627 1.12374 1.74585 H -1.67206 1.12794 2.22559 H 0.03038 -1.16869 1.74462 H -1.70966 -1.13291 2.20547 H -1.22748 -2.43725 0.01378 H -1.19343 2.44518 0.04735 C -2.31113 -0.68196 -0.66774 H -2.92348 -1.22867 -1.39926 C -2.30196 0.71485 -0.65661 H -2.90844 1.28118 -1.37804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4078 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4098 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.7353 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7707 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.2204 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.4223 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4103 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.171 calculate D2E/DX2 analytically ! ! R14 R(4,18) 2.5606 calculate D2E/DX2 analytically ! ! R15 R(4,20) 2.6365 calculate D2E/DX2 analytically ! ! R16 R(5,7) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.1694 calculate D2E/DX2 analytically ! ! R18 R(5,19) 2.559 calculate D2E/DX2 analytically ! ! R19 R(5,22) 2.6344 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.4226 calculate D2E/DX2 analytically ! ! R21 R(6,20) 2.6463 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.4276 calculate D2E/DX2 analytically ! ! R23 R(7,22) 2.6453 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.6911 calculate D2E/DX2 analytically ! ! R25 R(9,14) 2.6945 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4899 calculate D2E/DX2 analytically ! ! R27 R(10,13) 1.5221 calculate D2E/DX2 analytically ! ! R28 R(10,14) 1.1241 calculate D2E/DX2 analytically ! ! R29 R(10,15) 1.1262 calculate D2E/DX2 analytically ! ! R30 R(11,19) 1.1023 calculate D2E/DX2 analytically ! ! R31 R(11,22) 1.3945 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.4898 calculate D2E/DX2 analytically ! ! R33 R(12,18) 1.1022 calculate D2E/DX2 analytically ! ! R34 R(12,20) 1.3945 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.124 calculate D2E/DX2 analytically ! ! R36 R(13,17) 1.1263 calculate D2E/DX2 analytically ! ! R37 R(20,21) 1.0995 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.3969 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0441 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.1355 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8199 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 92.487 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 107.9274 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 101.2937 calculate D2E/DX2 analytically ! ! A7 A(3,2,14) 100.8831 calculate D2E/DX2 analytically ! ! A8 A(14,2,16) 49.2093 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.0422 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 116.0835 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 134.8742 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 92.4705 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.9874 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 120.4888 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 99.5986 calculate D2E/DX2 analytically ! ! A16 A(3,4,18) 89.7553 calculate D2E/DX2 analytically ! ! A17 A(3,4,20) 130.9313 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 125.9145 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 107.5 calculate D2E/DX2 analytically ! ! A20 A(5,4,18) 132.7588 calculate D2E/DX2 analytically ! ! A21 A(5,4,20) 89.7672 calculate D2E/DX2 analytically ! ! A22 A(6,4,18) 74.5174 calculate D2E/DX2 analytically ! ! A23 A(18,4,20) 49.3931 calculate D2E/DX2 analytically ! ! A24 A(1,5,4) 106.9861 calculate D2E/DX2 analytically ! ! A25 A(1,5,7) 120.412 calculate D2E/DX2 analytically ! ! A26 A(1,5,11) 99.3531 calculate D2E/DX2 analytically ! ! A27 A(1,5,19) 89.3219 calculate D2E/DX2 analytically ! ! A28 A(1,5,22) 130.777 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 125.9603 calculate D2E/DX2 analytically ! ! A30 A(4,5,11) 107.3782 calculate D2E/DX2 analytically ! ! A31 A(4,5,19) 132.6527 calculate D2E/DX2 analytically ! ! A32 A(4,5,22) 89.9414 calculate D2E/DX2 analytically ! ! A33 A(7,5,19) 75.0243 calculate D2E/DX2 analytically ! ! A34 A(19,5,22) 49.4235 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 113.5261 calculate D2E/DX2 analytically ! ! A36 A(11,10,14) 110.2925 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 107.3074 calculate D2E/DX2 analytically ! ! A38 A(13,10,14) 110.0171 calculate D2E/DX2 analytically ! ! A39 A(13,10,15) 109.1711 calculate D2E/DX2 analytically ! ! A40 A(14,10,15) 106.2264 calculate D2E/DX2 analytically ! ! A41 A(5,11,10) 99.7948 calculate D2E/DX2 analytically ! ! A42 A(7,11,10) 126.1534 calculate D2E/DX2 analytically ! ! A43 A(7,11,19) 81.2872 calculate D2E/DX2 analytically ! ! A44 A(10,11,19) 115.8538 calculate D2E/DX2 analytically ! ! A45 A(10,11,22) 119.7218 calculate D2E/DX2 analytically ! ! A46 A(19,11,22) 120.4663 calculate D2E/DX2 analytically ! ! A47 A(4,12,13) 99.8457 calculate D2E/DX2 analytically ! ! A48 A(6,12,13) 126.2209 calculate D2E/DX2 analytically ! ! A49 A(6,12,18) 81.0941 calculate D2E/DX2 analytically ! ! A50 A(13,12,18) 115.8787 calculate D2E/DX2 analytically ! ! A51 A(13,12,20) 119.6251 calculate D2E/DX2 analytically ! ! A52 A(18,12,20) 120.4971 calculate D2E/DX2 analytically ! ! A53 A(10,13,12) 113.5062 calculate D2E/DX2 analytically ! ! A54 A(10,13,16) 110.0699 calculate D2E/DX2 analytically ! ! A55 A(10,13,17) 109.138 calculate D2E/DX2 analytically ! ! A56 A(12,13,16) 110.2779 calculate D2E/DX2 analytically ! ! A57 A(12,13,17) 107.2745 calculate D2E/DX2 analytically ! ! A58 A(16,13,17) 106.2761 calculate D2E/DX2 analytically ! ! A59 A(1,14,10) 107.048 calculate D2E/DX2 analytically ! ! A60 A(2,14,9) 48.5895 calculate D2E/DX2 analytically ! ! A61 A(2,14,10) 112.5803 calculate D2E/DX2 analytically ! ! A62 A(9,14,10) 125.7435 calculate D2E/DX2 analytically ! ! A63 A(2,16,8) 48.2553 calculate D2E/DX2 analytically ! ! A64 A(2,16,13) 111.3148 calculate D2E/DX2 analytically ! ! A65 A(3,16,13) 106.3953 calculate D2E/DX2 analytically ! ! A66 A(8,16,13) 125.6421 calculate D2E/DX2 analytically ! ! A67 A(4,20,21) 115.824 calculate D2E/DX2 analytically ! ! A68 A(4,20,22) 90.1477 calculate D2E/DX2 analytically ! ! A69 A(6,20,21) 91.9794 calculate D2E/DX2 analytically ! ! A70 A(6,20,22) 104.2867 calculate D2E/DX2 analytically ! ! A71 A(12,20,21) 120.7796 calculate D2E/DX2 analytically ! ! A72 A(12,20,22) 118.0985 calculate D2E/DX2 analytically ! ! A73 A(21,20,22) 120.4072 calculate D2E/DX2 analytically ! ! A74 A(5,22,20) 90.1426 calculate D2E/DX2 analytically ! ! A75 A(5,22,23) 115.7701 calculate D2E/DX2 analytically ! ! A76 A(7,22,20) 104.0629 calculate D2E/DX2 analytically ! ! A77 A(7,22,23) 91.8997 calculate D2E/DX2 analytically ! ! A78 A(11,22,20) 118.1253 calculate D2E/DX2 analytically ! ! A79 A(11,22,23) 120.7399 calculate D2E/DX2 analytically ! ! A80 A(20,22,23) 120.4096 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 1.1441 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) -61.7112 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -178.6485 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,16) 118.4961 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.7588 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -153.7926 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 110.761 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,19) 134.0622 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,22) 104.4327 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) 178.9788 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,7) 25.9449 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,11) -69.5015 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,19) -46.2003 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,22) -75.8297 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,4) -88.9146 calculate D2E/DX2 analytically ! ! D16 D(14,1,5,7) 118.0516 calculate D2E/DX2 analytically ! ! D17 D(14,1,5,11) 22.6052 calculate D2E/DX2 analytically ! ! D18 D(14,1,5,19) 45.9064 calculate D2E/DX2 analytically ! ! D19 D(14,1,5,22) 16.2769 calculate D2E/DX2 analytically ! ! D20 D(5,1,14,10) 3.331 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -1.0915 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,8) 178.7904 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 62.3349 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,8) -117.7832 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,9) -137.4381 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,10) -18.9622 calculate D2E/DX2 analytically ! ! D27 D(16,2,14,9) -172.4002 calculate D2E/DX2 analytically ! ! D28 D(16,2,14,10) -53.9243 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,8) 137.4312 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,13) 18.08 calculate D2E/DX2 analytically ! ! D31 D(14,2,16,8) 172.9848 calculate D2E/DX2 analytically ! ! D32 D(14,2,16,13) 53.6336 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.6164 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,6) 153.694 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,12) -111.1332 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) -134.5037 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,20) -104.4118 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,5) -179.2339 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,6) -26.1563 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,12) 69.0165 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,18) 45.646 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,20) 75.738 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,5) 89.8841 calculate D2E/DX2 analytically ! ! D44 D(16,3,4,6) -117.0383 calculate D2E/DX2 analytically ! ! D45 D(16,3,4,12) -21.8654 calculate D2E/DX2 analytically ! ! D46 D(16,3,4,18) -45.236 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,20) -15.144 calculate D2E/DX2 analytically ! ! D48 D(4,3,16,13) -4.7056 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,1) 0.0842 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) 151.193 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) -105.7979 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,19) -105.2581 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,22) -132.9628 calculate D2E/DX2 analytically ! ! D54 D(6,4,5,1) -151.1152 calculate D2E/DX2 analytically ! ! D55 D(6,4,5,7) -0.0064 calculate D2E/DX2 analytically ! ! D56 D(6,4,5,11) 103.0027 calculate D2E/DX2 analytically ! ! D57 D(6,4,5,19) 103.5425 calculate D2E/DX2 analytically ! ! D58 D(6,4,5,22) 75.8378 calculate D2E/DX2 analytically ! ! D59 D(12,4,5,1) 106.2927 calculate D2E/DX2 analytically ! ! D60 D(12,4,5,7) -102.5985 calculate D2E/DX2 analytically ! ! D61 D(12,4,5,11) 0.4106 calculate D2E/DX2 analytically ! ! D62 D(12,4,5,19) 0.9504 calculate D2E/DX2 analytically ! ! D63 D(12,4,5,22) -26.7542 calculate D2E/DX2 analytically ! ! D64 D(18,4,5,1) 106.1294 calculate D2E/DX2 analytically ! ! D65 D(18,4,5,7) -102.7617 calculate D2E/DX2 analytically ! ! D66 D(18,4,5,11) 0.2473 calculate D2E/DX2 analytically ! ! D67 D(18,4,5,19) 0.7871 calculate D2E/DX2 analytically ! ! D68 D(18,4,5,22) -26.9175 calculate D2E/DX2 analytically ! ! D69 D(20,4,5,1) 133.2261 calculate D2E/DX2 analytically ! ! D70 D(20,4,5,7) -75.6651 calculate D2E/DX2 analytically ! ! D71 D(20,4,5,11) 27.344 calculate D2E/DX2 analytically ! ! D72 D(20,4,5,19) 27.8838 calculate D2E/DX2 analytically ! ! D73 D(20,4,5,22) 0.1792 calculate D2E/DX2 analytically ! ! D74 D(3,4,12,13) 49.6538 calculate D2E/DX2 analytically ! ! D75 D(5,4,12,13) -61.6929 calculate D2E/DX2 analytically ! ! D76 D(3,4,20,21) -123.505 calculate D2E/DX2 analytically ! ! D77 D(3,4,20,22) 112.1938 calculate D2E/DX2 analytically ! ! D78 D(5,4,20,21) 123.9633 calculate D2E/DX2 analytically ! ! D79 D(5,4,20,22) -0.3379 calculate D2E/DX2 analytically ! ! D80 D(18,4,20,21) -82.1731 calculate D2E/DX2 analytically ! ! D81 D(18,4,20,22) 153.5257 calculate D2E/DX2 analytically ! ! D82 D(1,5,11,10) -50.1233 calculate D2E/DX2 analytically ! ! D83 D(4,5,11,10) 61.0866 calculate D2E/DX2 analytically ! ! D84 D(1,5,22,20) -112.976 calculate D2E/DX2 analytically ! ! D85 D(1,5,22,23) 122.7408 calculate D2E/DX2 analytically ! ! D86 D(4,5,22,20) -0.3381 calculate D2E/DX2 analytically ! ! D87 D(4,5,22,23) -124.6213 calculate D2E/DX2 analytically ! ! D88 D(19,5,22,20) -153.5827 calculate D2E/DX2 analytically ! ! D89 D(19,5,22,23) 82.1342 calculate D2E/DX2 analytically ! ! D90 D(4,6,12,20) 110.3271 calculate D2E/DX2 analytically ! ! D91 D(5,7,11,22) -110.7941 calculate D2E/DX2 analytically ! ! D92 D(13,10,11,5) -66.3959 calculate D2E/DX2 analytically ! ! D93 D(13,10,11,7) -71.4134 calculate D2E/DX2 analytically ! ! D94 D(13,10,11,19) -169.7842 calculate D2E/DX2 analytically ! ! D95 D(13,10,11,22) 32.4843 calculate D2E/DX2 analytically ! ! D96 D(14,10,11,5) 57.5918 calculate D2E/DX2 analytically ! ! D97 D(14,10,11,7) 52.5743 calculate D2E/DX2 analytically ! ! D98 D(14,10,11,19) -45.7965 calculate D2E/DX2 analytically ! ! D99 D(14,10,11,22) 156.472 calculate D2E/DX2 analytically ! ! D100 D(15,10,11,5) 172.8865 calculate D2E/DX2 analytically ! ! D101 D(15,10,11,7) 167.869 calculate D2E/DX2 analytically ! ! D102 D(15,10,11,19) 69.4982 calculate D2E/DX2 analytically ! ! D103 D(15,10,11,22) -88.2333 calculate D2E/DX2 analytically ! ! D104 D(11,10,13,12) 0.6027 calculate D2E/DX2 analytically ! ! D105 D(11,10,13,16) 124.7469 calculate D2E/DX2 analytically ! ! D106 D(11,10,13,17) -118.9814 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,12) -123.5345 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,16) 0.6097 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,17) 116.8814 calculate D2E/DX2 analytically ! ! D110 D(15,10,13,12) 120.2645 calculate D2E/DX2 analytically ! ! D111 D(15,10,13,16) -115.5913 calculate D2E/DX2 analytically ! ! D112 D(15,10,13,17) 0.6804 calculate D2E/DX2 analytically ! ! D113 D(11,10,14,1) -41.8989 calculate D2E/DX2 analytically ! ! D114 D(11,10,14,2) -74.3721 calculate D2E/DX2 analytically ! ! D115 D(11,10,14,9) -20.0558 calculate D2E/DX2 analytically ! ! D116 D(13,10,14,1) 84.0916 calculate D2E/DX2 analytically ! ! D117 D(13,10,14,2) 51.6183 calculate D2E/DX2 analytically ! ! D118 D(13,10,14,9) 105.9346 calculate D2E/DX2 analytically ! ! D119 D(15,10,14,1) -157.8723 calculate D2E/DX2 analytically ! ! D120 D(15,10,14,2) 169.6545 calculate D2E/DX2 analytically ! ! D121 D(15,10,14,9) -136.0293 calculate D2E/DX2 analytically ! ! D122 D(10,11,22,20) -34.3857 calculate D2E/DX2 analytically ! ! D123 D(10,11,22,23) 155.3311 calculate D2E/DX2 analytically ! ! D124 D(19,11,22,20) 168.9206 calculate D2E/DX2 analytically ! ! D125 D(19,11,22,23) -1.3626 calculate D2E/DX2 analytically ! ! D126 D(4,12,13,10) 65.5659 calculate D2E/DX2 analytically ! ! D127 D(4,12,13,16) -58.4654 calculate D2E/DX2 analytically ! ! D128 D(4,12,13,17) -173.7931 calculate D2E/DX2 analytically ! ! D129 D(6,12,13,10) 70.8411 calculate D2E/DX2 analytically ! ! D130 D(6,12,13,16) -53.1902 calculate D2E/DX2 analytically ! ! D131 D(6,12,13,17) -168.5179 calculate D2E/DX2 analytically ! ! D132 D(18,12,13,10) 169.0068 calculate D2E/DX2 analytically ! ! D133 D(18,12,13,16) 44.9755 calculate D2E/DX2 analytically ! ! D134 D(18,12,13,17) -70.3522 calculate D2E/DX2 analytically ! ! D135 D(20,12,13,10) -33.3632 calculate D2E/DX2 analytically ! ! D136 D(20,12,13,16) -157.3945 calculate D2E/DX2 analytically ! ! D137 D(20,12,13,17) 87.2778 calculate D2E/DX2 analytically ! ! D138 D(13,12,20,21) -155.2242 calculate D2E/DX2 analytically ! ! D139 D(13,12,20,22) 34.4239 calculate D2E/DX2 analytically ! ! D140 D(18,12,20,21) 1.3601 calculate D2E/DX2 analytically ! ! D141 D(18,12,20,22) -168.9918 calculate D2E/DX2 analytically ! ! D142 D(10,13,16,2) -51.0421 calculate D2E/DX2 analytically ! ! D143 D(10,13,16,3) -82.9855 calculate D2E/DX2 analytically ! ! D144 D(10,13,16,8) -104.1961 calculate D2E/DX2 analytically ! ! D145 D(12,13,16,2) 74.9504 calculate D2E/DX2 analytically ! ! D146 D(12,13,16,3) 43.007 calculate D2E/DX2 analytically ! ! D147 D(12,13,16,8) 21.7964 calculate D2E/DX2 analytically ! ! D148 D(17,13,16,2) -169.0949 calculate D2E/DX2 analytically ! ! D149 D(17,13,16,3) 158.9617 calculate D2E/DX2 analytically ! ! D150 D(17,13,16,8) 137.7512 calculate D2E/DX2 analytically ! ! D151 D(4,20,22,5) 0.1809 calculate D2E/DX2 analytically ! ! D152 D(4,20,22,7) 19.7934 calculate D2E/DX2 analytically ! ! D153 D(4,20,22,11) -49.7661 calculate D2E/DX2 analytically ! ! D154 D(4,20,22,23) 120.5505 calculate D2E/DX2 analytically ! ! D155 D(6,20,22,5) -19.2587 calculate D2E/DX2 analytically ! ! D156 D(6,20,22,7) 0.3538 calculate D2E/DX2 analytically ! ! D157 D(6,20,22,11) -69.2057 calculate D2E/DX2 analytically ! ! D158 D(6,20,22,23) 101.1109 calculate D2E/DX2 analytically ! ! D159 D(12,20,22,5) 50.1328 calculate D2E/DX2 analytically ! ! D160 D(12,20,22,7) 69.7453 calculate D2E/DX2 analytically ! ! D161 D(12,20,22,11) 0.1858 calculate D2E/DX2 analytically ! ! D162 D(12,20,22,23) 170.5023 calculate D2E/DX2 analytically ! ! D163 D(21,20,22,5) -120.2565 calculate D2E/DX2 analytically ! ! D164 D(21,20,22,7) -100.644 calculate D2E/DX2 analytically ! ! D165 D(21,20,22,11) -170.2035 calculate D2E/DX2 analytically ! ! D166 D(21,20,22,23) 0.1131 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 1.429232 1.135923 -0.236534 2 8 0 2.073558 -0.007737 0.276865 3 6 0 1.418476 -1.143821 -0.240414 4 6 0 0.289105 -0.702345 -1.102908 5 6 0 0.294915 0.707910 -1.099525 6 1 0 -0.071184 -1.339785 -1.913782 7 1 0 -0.059817 1.352927 -1.906947 8 8 0 1.874790 -2.225155 0.094195 9 8 0 1.896536 2.212419 0.098938 10 6 0 -0.954380 0.753166 1.442742 11 6 0 -1.359281 1.359705 0.143511 12 6 0 -1.379386 -1.351246 0.125162 13 6 0 -0.973359 -0.768829 1.434878 14 1 0 0.062697 1.123739 1.745850 15 1 0 -1.672057 1.127943 2.225586 16 1 0 0.030377 -1.168691 1.744615 17 1 0 -1.709661 -1.132908 2.205470 18 1 0 -1.227477 -2.437254 0.013782 19 1 0 -1.193426 2.445184 0.047349 20 6 0 -2.311125 -0.681964 -0.667740 21 1 0 -2.923478 -1.228668 -1.399258 22 6 0 -2.301964 0.714853 -0.656607 23 1 0 -2.908443 1.281178 -1.378041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409501 0.000000 3 C 2.279773 1.409751 0.000000 4 C 2.330177 2.360196 1.488044 0.000000 5 C 1.488161 2.360121 2.330101 1.410271 0.000000 6 H 3.345675 3.342634 2.248922 1.092545 2.233853 7 H 2.248252 3.342414 3.346107 2.234361 1.092617 8 O 3.406574 2.233790 1.220438 2.503278 3.538904 9 O 1.220556 2.234298 3.407059 3.538943 2.503008 10 C 2.940761 3.332664 3.473042 3.185138 2.833003 11 C 2.823175 3.697575 3.759119 2.919381 2.169410 12 C 3.768974 3.708214 2.829258 2.170965 2.922887 13 C 3.492011 3.347231 2.944163 2.835241 3.195696 14 H 2.407782 2.735273 3.305331 3.391352 2.884961 15 H 3.959810 4.372289 4.559985 4.274925 3.886100 16 H 3.345593 2.770685 2.422350 2.897034 3.417710 17 H 4.578605 4.392980 3.970857 3.889192 4.281346 18 H 4.459636 4.107140 2.956121 2.560650 3.667313 19 H 2.945011 4.091782 4.448123 3.664414 2.559023 20 C 4.181019 4.535670 3.782307 2.636472 2.984901 21 H 5.088153 5.410215 4.494739 3.268873 3.768054 22 C 3.778304 4.531964 4.179660 2.986850 2.634389 23 H 4.487712 5.405585 5.088914 3.772847 3.266146 6 7 8 9 10 6 H 0.000000 7 H 2.692745 0.000000 8 O 2.933030 4.533205 0.000000 9 O 4.532231 2.930805 4.437630 0.000000 10 C 4.052991 3.518575 4.323561 3.473176 0.000000 11 C 3.630275 2.427557 4.828340 3.365925 1.489911 12 C 2.422564 3.630879 3.369620 4.840667 2.518967 13 C 3.514745 4.062536 3.468468 4.348433 1.522134 14 H 4.413590 3.662030 4.150510 2.694533 1.124119 15 H 5.078075 4.441595 5.325995 4.293434 1.126216 16 H 3.663804 4.438535 2.691071 4.197941 2.180460 17 H 4.437977 5.080682 4.301020 5.351014 2.170133 18 H 2.501391 4.406598 3.110549 5.602336 3.506464 19 H 4.408112 2.509456 5.588221 3.099146 2.206171 20 C 2.646259 3.277927 4.525911 5.164268 2.890413 21 H 2.900459 3.888822 5.123160 6.108863 3.985220 22 C 3.283048 2.645319 5.162618 4.521167 2.494938 23 H 3.899552 2.898199 6.110742 5.112387 3.471884 11 12 13 14 15 11 C 0.000000 12 C 2.711088 0.000000 13 C 2.519369 1.489773 0.000000 14 H 2.155271 3.291168 2.179892 0.000000 15 H 2.118155 3.262486 2.170517 1.799871 0.000000 16 H 3.299617 2.154852 1.123972 2.292658 2.898990 17 H 3.253853 2.117648 1.126280 2.906021 2.261253 18 H 3.801460 1.102223 2.206294 4.164766 4.219047 19 H 1.102279 3.801778 3.507641 2.491780 2.590160 20 C 2.394274 1.394550 2.493625 3.836797 3.472104 21 H 3.395073 2.173270 3.470842 4.933839 4.501018 22 C 1.394516 2.393967 2.888047 3.395675 2.979004 23 H 2.172830 3.395186 3.982410 4.314065 3.812907 16 17 18 19 20 16 H 0.000000 17 H 1.800389 0.000000 18 H 2.487415 2.595634 0.000000 19 H 4.175943 4.210312 4.882672 0.000000 20 C 3.396909 2.969923 2.172512 3.397007 0.000000 21 H 4.314255 3.804811 2.516701 4.310793 1.099536 22 C 3.841018 3.457821 3.397017 2.172201 1.396891 23 H 4.938573 4.484021 4.311561 2.515538 2.171461 21 22 23 21 H 0.000000 22 C 2.171424 0.000000 23 H 2.509981 1.099549 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 -1.429232 -1.135923 -0.236534 2 8 0 -2.073558 0.007737 0.276865 3 6 0 -1.418476 1.143821 -0.240414 4 6 0 -0.289105 0.702345 -1.102908 5 6 0 -0.294915 -0.707910 -1.099525 6 1 0 0.071184 1.339785 -1.913782 7 1 0 0.059817 -1.352927 -1.906947 8 8 0 -1.874790 2.225155 0.094195 9 8 0 -1.896536 -2.212419 0.098938 10 6 0 0.954380 -0.753166 1.442742 11 6 0 1.359281 -1.359705 0.143511 12 6 0 1.379386 1.351246 0.125162 13 6 0 0.973359 0.768829 1.434878 14 1 0 -0.062697 -1.123739 1.745850 15 1 0 1.672057 -1.127943 2.225586 16 1 0 -0.030377 1.168691 1.744615 17 1 0 1.709661 1.132908 2.205470 18 1 0 1.227477 2.437254 0.013782 19 1 0 1.193426 -2.445184 0.047349 20 6 0 2.311125 0.681964 -0.667740 21 1 0 2.923478 1.228668 -1.399258 22 6 0 2.301964 -0.714853 -0.656607 23 1 0 2.908443 -1.281178 -1.378041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198804 0.8816164 0.6758942 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 470.6100044936 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) = -0.504143589661E-01 A.U. after 16 cycles Convg = 0.8405D-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 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= 69 RMS=1.29D-02 Max=1.00D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.85D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.44D-04 Max=6.69D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.28D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.45D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.41D-06 Max=9.50D-05 LinEq1: Iter= 6 NonCon= 11 RMS=1.69D-06 Max=1.64D-05 LinEq1: Iter= 7 NonCon= 0 RMS=4.06D-07 Max=5.35D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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 -- -1.55560 -1.45651 -1.44459 -1.36912 -1.23235 Alpha occ. eigenvalues -- -1.19001 -1.18104 -0.97164 -0.89231 -0.86943 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67966 -0.66428 -0.65438 Alpha occ. eigenvalues -- -0.64683 -0.63205 -0.59042 -0.58321 -0.57019 Alpha occ. eigenvalues -- -0.55536 -0.54828 -0.54266 -0.52981 -0.52326 Alpha occ. eigenvalues -- -0.48024 -0.46957 -0.45544 -0.45523 -0.44544 Alpha occ. eigenvalues -- -0.43242 -0.42543 -0.36664 -0.34277 Alpha virt. eigenvalues -- -0.04042 -0.02011 0.03388 0.05262 0.06309 Alpha virt. eigenvalues -- 0.06705 0.09317 0.10611 0.11562 0.11891 Alpha virt. eigenvalues -- 0.12345 0.12752 0.13247 0.13834 0.14306 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15452 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17565 0.18169 0.19090 Alpha virt. eigenvalues -- 0.19536 0.22631 0.22981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677327 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264653 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677046 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205742 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.204863 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829386 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 C 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 O 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 C 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 0.829416 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263264 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263361 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151626 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080825 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080434 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 C 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 O 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 C 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 4.151557 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892479 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892273 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897268 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861916 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 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 0.861811 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.149308 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859862 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148611 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859930 Mulliken atomic charges: 1 1 C 0.322673 2 O -0.264653 3 C 0.322954 4 C -0.205742 5 C -0.204863 6 H 0.170614 7 H 0.170584 8 O -0.263264 9 O -0.263361 10 C -0.151626 11 C -0.080825 12 C -0.080434 13 C -0.151557 14 H 0.107521 15 H 0.102959 16 H 0.107727 17 H 0.102732 18 H 0.138084 19 H 0.138189 20 C -0.149308 21 H 0.140138 22 C -0.148611 23 H 0.140070 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322673 2 O -0.264653 3 C 0.322954 4 C -0.035128 5 C -0.034279 8 O -0.263264 9 O -0.263361 10 C 0.058854 11 C 0.057364 12 C 0.057650 13 C 0.058901 20 C -0.009170 22 C -0.008542 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.322673 2 O -0.264653 3 C 0.322954 4 C -0.205742 5 C -0.204863 6 H 0.170614 7 H 0.170584 8 O -0.263264 9 O -0.263361 10 C -0.151626 11 C -0.080825 12 C -0.080434 13 C -0.151557 14 H 0.107521 15 H 0.102959 16 H 0.107727 17 H 0.102732 18 H 0.138084 19 H 0.138189 20 C -0.149308 21 H 0.140138 22 C -0.148611 23 H 0.140070 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322673 2 O -0.264653 3 C 0.322954 4 C -0.035128 5 C -0.034279 6 H 0.000000 7 H 0.000000 8 O -0.263264 9 O -0.263361 10 C 0.058854 11 C 0.057364 12 C 0.057650 13 C 0.058901 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.009170 21 H 0.000000 22 C -0.008542 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2715 Y= -0.0221 Z= -1.7771 Tot= 5.5631 N-N= 4.706100044936D+02 E-N=-8.433722328234D+02 KE=-4.715120225333D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.634 0.153 117.859 -8.050 -0.141 51.710 Calling FoFJK, ICntrl= 100147 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 0.000092508 0.000044076 -0.000207948 2 8 0.000182438 0.000010063 -0.000020769 3 6 -0.000136842 0.000194139 0.000016403 4 6 -0.000208685 0.000034634 -0.000017548 5 6 -0.000050122 -0.000062516 0.000140995 6 1 0.000072732 -0.000080147 0.000009768 7 1 -0.000087399 -0.000003426 0.000096478 8 8 0.000058774 -0.000191069 0.000051092 9 8 -0.000007546 -0.000056815 0.000103608 10 6 -0.000084625 0.000036420 0.000069832 11 6 0.000130180 -0.000082309 -0.000066617 12 6 -0.000012139 0.000139608 -0.000092620 13 6 -0.000069374 0.000007066 0.000016656 14 1 -0.000069636 0.000006005 -0.000029555 15 1 -0.000026381 -0.000066650 -0.000023232 16 1 0.000049875 0.000076365 -0.000101549 17 1 0.000037202 -0.000001880 -0.000001518 18 1 0.000003589 0.000018906 -0.000009986 19 1 -0.000011117 -0.000001403 0.000026413 20 6 0.000052875 0.000194023 0.000058949 21 1 0.000031967 0.000039006 0.000037772 22 6 0.000033663 -0.000201530 -0.000066224 23 1 0.000018062 -0.000052566 0.000009600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208685 RMS 0.000085617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000231134 RMS 0.000026951 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 --- -0.03626 0.00050 0.00165 0.00280 0.00358 Eigenvalues --- 0.00393 0.00425 0.00699 0.00776 0.00783 Eigenvalues --- 0.00866 0.00909 0.01025 0.01219 0.01310 Eigenvalues --- 0.01372 0.01564 0.01608 0.01806 0.01810 Eigenvalues --- 0.01955 0.02346 0.02681 0.02956 0.03105 Eigenvalues --- 0.03691 0.03719 0.03788 0.03816 0.03905 Eigenvalues --- 0.04124 0.05220 0.05543 0.06096 0.07253 Eigenvalues --- 0.07999 0.09732 0.09784 0.10453 0.14765 Eigenvalues --- 0.17857 0.19849 0.21837 0.24359 0.25208 Eigenvalues --- 0.26067 0.27488 0.27733 0.29001 0.29090 Eigenvalues --- 0.32170 0.32401 0.33766 0.33959 0.34430 Eigenvalues --- 0.36123 0.36388 0.41257 0.44974 0.48393 Eigenvalues --- 0.62700 0.94659 0.95602 Eigenvectors required to have negative eigenvalues: R17 R13 R14 R18 R22 1 0.36270 0.36253 0.21757 0.21748 0.16385 R20 R19 R15 D54 D50 1 0.16283 0.13899 0.13868 -0.13199 0.13130 RFO step: Lambda0=1.279844097D-07 Lambda=-1.08998967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00432510 RMS(Int)= 0.00002835 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66357 0.00001 0.00000 0.00024 0.00026 2.66383 R2 2.81222 0.00003 0.00000 0.00006 0.00006 2.81228 R3 2.30652 -0.00002 0.00000 -0.00004 -0.00002 2.30649 R4 4.55005 0.00002 0.00000 0.01533 0.01533 4.56538 R5 2.66404 0.00002 0.00000 -0.00022 -0.00023 2.66381 R6 5.16892 0.00005 0.00000 0.04177 0.04173 5.21064 R7 5.23583 0.00002 0.00000 -0.02325 -0.02326 5.21258 R8 2.81200 0.00000 0.00000 0.00027 0.00027 2.81227 R9 2.30629 0.00017 0.00000 0.00018 0.00019 2.30648 R10 4.57758 -0.00004 0.00000 -0.01145 -0.01145 4.56613 R11 2.66503 -0.00007 0.00000 -0.00031 -0.00031 2.66471 R12 2.06461 0.00001 0.00000 0.00006 0.00007 2.06468 R13 4.10253 -0.00003 0.00000 -0.00102 -0.00103 4.10150 R14 4.83893 -0.00004 0.00000 -0.00085 -0.00085 4.83807 R15 4.98221 -0.00005 0.00000 -0.00254 -0.00254 4.97967 R16 2.06475 -0.00002 0.00000 -0.00007 -0.00006 2.06468 R17 4.09959 -0.00003 0.00000 0.00182 0.00182 4.10141 R18 4.83585 -0.00002 0.00000 0.00216 0.00216 4.83802 R19 4.97827 -0.00003 0.00000 0.00127 0.00127 4.97954 R20 4.57798 -0.00002 0.00000 0.00165 0.00165 4.57963 R21 5.00070 0.00001 0.00000 -0.00451 -0.00450 4.99620 R22 4.58742 -0.00005 0.00000 -0.00763 -0.00763 4.57978 R23 4.99893 -0.00003 0.00000 -0.00296 -0.00296 4.99597 R24 5.08539 0.00003 0.00000 0.00323 0.00325 5.08864 R25 5.09193 0.00000 0.00000 -0.00299 -0.00298 5.08895 R26 2.81552 -0.00008 0.00000 -0.00028 -0.00029 2.81523 R27 2.87642 -0.00012 0.00000 -0.00010 -0.00007 2.87635 R28 2.12428 0.00000 0.00000 -0.00019 -0.00019 2.12409 R29 2.12824 -0.00002 0.00000 -0.00009 -0.00009 2.12815 R30 2.08301 0.00001 0.00000 -0.00006 -0.00006 2.08295 R31 2.63525 0.00001 0.00000 -0.00027 -0.00026 2.63499 R32 2.81526 -0.00005 0.00000 -0.00003 -0.00002 2.81524 R33 2.08290 0.00000 0.00000 0.00005 0.00005 2.08295 R34 2.63532 -0.00007 0.00000 -0.00034 -0.00033 2.63499 R35 2.12400 0.00002 0.00000 0.00009 0.00011 2.12411 R36 2.12836 -0.00002 0.00000 -0.00021 -0.00021 2.12815 R37 2.07782 -0.00006 0.00000 -0.00009 -0.00009 2.07773 R38 2.63974 -0.00023 0.00000 -0.00025 -0.00024 2.63950 R39 2.07785 -0.00004 0.00000 -0.00012 -0.00012 2.07773 A1 1.90318 0.00000 0.00000 0.00012 0.00011 1.90329 A2 2.02695 -0.00007 0.00000 -0.00063 -0.00060 2.02634 A3 2.35305 0.00006 0.00000 0.00052 0.00049 2.35355 A4 1.61420 -0.00004 0.00000 -0.00236 -0.00238 1.61182 A5 1.88369 -0.00004 0.00000 -0.00018 -0.00019 1.88350 A6 1.76791 -0.00003 0.00000 -0.00681 -0.00685 1.76105 A7 1.76074 -0.00005 0.00000 0.00010 0.00007 1.76082 A8 0.85886 -0.00003 0.00000 -0.00177 -0.00180 0.85706 A9 1.90314 0.00003 0.00000 0.00015 0.00016 1.90330 A10 2.02604 -0.00001 0.00000 0.00028 0.00027 2.02631 A11 2.35400 -0.00002 0.00000 -0.00043 -0.00043 2.35356 A12 1.61392 -0.00001 0.00000 -0.00204 -0.00207 1.61185 A13 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A14 2.10293 -0.00003 0.00000 -0.00137 -0.00136 2.10156 A15 1.73832 0.00001 0.00000 -0.00015 -0.00016 1.73817 A16 1.56652 0.00001 0.00000 -0.00218 -0.00218 1.56434 A17 2.28518 0.00000 0.00000 0.00073 0.00072 2.28591 A18 2.19762 0.00004 0.00000 0.00116 0.00116 2.19879 A19 1.87623 -0.00002 0.00000 -0.00103 -0.00104 1.87519 A20 2.31708 -0.00001 0.00000 -0.00095 -0.00097 2.31611 A21 1.56673 -0.00001 0.00000 0.00149 0.00148 1.56822 A22 1.30057 -0.00001 0.00000 0.00263 0.00263 1.30320 A23 0.86207 0.00000 0.00000 0.00020 0.00021 0.86228 A24 1.86726 0.00002 0.00000 0.00001 0.00000 1.86726 A25 2.10159 -0.00001 0.00000 -0.00003 -0.00002 2.10157 A26 1.73404 0.00002 0.00000 0.00403 0.00402 1.73806 A27 1.55896 0.00001 0.00000 0.00517 0.00517 1.56413 A28 2.28249 0.00002 0.00000 0.00337 0.00336 2.28585 A29 2.19842 0.00000 0.00000 0.00036 0.00036 2.19878 A30 1.87410 -0.00001 0.00000 0.00104 0.00103 1.87514 A31 2.31523 -0.00001 0.00000 0.00085 0.00083 2.31606 A32 1.56977 -0.00002 0.00000 -0.00146 -0.00146 1.56831 A33 1.30942 -0.00001 0.00000 -0.00599 -0.00599 1.30343 A34 0.86260 0.00001 0.00000 -0.00031 -0.00031 0.86229 A35 1.98140 -0.00001 0.00000 -0.00013 -0.00014 1.98126 A36 1.92497 0.00000 0.00000 -0.00082 -0.00084 1.92413 A37 1.87287 0.00001 0.00000 0.00014 0.00015 1.87302 A38 1.92016 0.00000 0.00000 0.00013 0.00016 1.92032 A39 1.90540 -0.00002 0.00000 -0.00026 -0.00025 1.90514 A40 1.85400 0.00002 0.00000 0.00102 0.00102 1.85502 A41 1.74175 0.00002 0.00000 0.00007 0.00006 1.74180 A42 2.20179 0.00002 0.00000 0.00053 0.00051 2.20230 A43 1.41873 0.00001 0.00000 -0.00168 -0.00168 1.41705 A44 2.02203 -0.00002 0.00000 0.00005 0.00004 2.02207 A45 2.08954 -0.00001 0.00000 -0.00044 -0.00043 2.08911 A46 2.10253 0.00002 0.00000 0.00027 0.00027 2.10280 A47 1.74264 0.00001 0.00000 -0.00080 -0.00081 1.74182 A48 2.20297 0.00001 0.00000 -0.00064 -0.00066 2.20231 A49 1.41536 -0.00002 0.00000 0.00155 0.00155 1.41691 A50 2.02246 -0.00001 0.00000 -0.00037 -0.00037 2.02210 A51 2.08785 0.00000 0.00000 0.00121 0.00121 2.08906 A52 2.10307 0.00001 0.00000 -0.00025 -0.00025 2.10282 A53 1.98106 0.00000 0.00000 0.00020 0.00018 1.98124 A54 1.92108 0.00001 0.00000 -0.00076 -0.00073 1.92036 A55 1.90482 -0.00001 0.00000 0.00031 0.00031 1.90513 A56 1.92471 0.00000 0.00000 -0.00055 -0.00058 1.92413 A57 1.87229 0.00001 0.00000 0.00069 0.00070 1.87300 A58 1.85487 0.00000 0.00000 0.00016 0.00016 1.85503 A59 1.86834 0.00002 0.00000 -0.00374 -0.00375 1.86458 A60 0.84805 -0.00002 0.00000 -0.00370 -0.00371 0.84434 A61 1.96490 0.00002 0.00000 -0.00917 -0.00915 1.95575 A62 2.19464 0.00003 0.00000 0.00083 0.00078 2.19542 A63 0.84221 0.00002 0.00000 0.00197 0.00196 0.84417 A64 1.94281 0.00002 0.00000 0.01226 0.01228 1.95509 A65 1.85695 0.00001 0.00000 0.00730 0.00728 1.86423 A66 2.19287 0.00003 0.00000 0.00255 0.00249 2.19536 A67 2.02151 -0.00001 0.00000 -0.00080 -0.00080 2.02071 A68 1.57337 0.00001 0.00000 -0.00004 -0.00005 1.57333 A69 1.60534 -0.00001 0.00000 -0.00119 -0.00119 1.60415 A70 1.82015 0.00002 0.00000 -0.00144 -0.00144 1.81870 A71 2.10800 0.00000 0.00000 -0.00020 -0.00020 2.10780 A72 2.06121 0.00001 0.00000 0.00031 0.00031 2.06151 A73 2.10150 -0.00001 0.00000 -0.00021 -0.00021 2.10129 A74 1.57329 0.00002 0.00000 0.00005 0.00004 1.57333 A75 2.02057 0.00000 0.00000 0.00012 0.00012 2.02069 A76 1.81624 0.00002 0.00000 0.00236 0.00235 1.81859 A77 1.60395 0.00000 0.00000 0.00015 0.00016 1.60411 A78 2.06168 0.00001 0.00000 -0.00015 -0.00015 2.06152 A79 2.10731 0.00000 0.00000 0.00048 0.00048 2.10779 A80 2.10154 -0.00002 0.00000 -0.00026 -0.00026 2.10129 D1 0.01997 -0.00001 0.00000 -0.00376 -0.00377 0.01620 D2 -1.07706 0.00002 0.00000 -0.00536 -0.00534 -1.08240 D3 -3.11800 -0.00004 0.00000 -0.00505 -0.00507 -3.12307 D4 2.06815 0.00000 0.00000 -0.00665 -0.00664 2.06151 D5 -0.01324 0.00000 0.00000 0.00322 0.00323 -0.01001 D6 -2.68419 -0.00001 0.00000 0.00247 0.00247 -2.68171 D7 1.93314 -0.00001 0.00000 0.00594 0.00594 1.93909 D8 2.33983 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0.00634 -0.32461 D27 -3.00895 -0.00002 0.00000 -0.00556 -0.00558 -3.01453 D28 -0.94116 0.00001 0.00000 0.00270 0.00271 -0.93845 D29 2.39863 0.00000 0.00000 0.00206 0.00206 2.40069 D30 0.31556 -0.00001 0.00000 0.00861 0.00861 0.32416 D31 3.01915 0.00000 0.00000 -0.00436 -0.00434 3.01481 D32 0.93608 -0.00002 0.00000 0.00219 0.00220 0.93828 D33 0.01076 -0.00002 0.00000 -0.00086 -0.00086 0.00990 D34 2.68247 -0.00001 0.00000 -0.00088 -0.00088 2.68159 D35 -1.93964 -0.00001 0.00000 0.00033 0.00034 -1.93930 D36 -2.34753 -0.00001 0.00000 0.00112 0.00113 -2.34640 D37 -1.82233 0.00000 0.00000 -0.00337 -0.00336 -1.82569 D38 -3.12822 -0.00002 0.00000 -0.00057 -0.00058 -3.12880 D39 -0.45651 0.00000 0.00000 -0.00059 -0.00060 -0.45711 D40 1.20457 0.00000 0.00000 0.00062 0.00062 1.20519 D41 0.79667 -0.00001 0.00000 0.00141 0.00141 0.79809 D42 1.32188 0.00000 0.00000 -0.00308 -0.00308 1.31880 D43 1.56877 -0.00001 0.00000 -0.00759 -0.00761 1.56117 D44 -2.04270 0.00001 0.00000 -0.00762 -0.00762 -2.05033 D45 -0.38162 0.00001 0.00000 -0.00641 -0.00641 -0.38803 D46 -0.78952 0.00001 0.00000 -0.00562 -0.00561 -0.79513 D47 -0.26431 0.00001 0.00000 -0.01011 -0.01011 -0.27442 D48 -0.08213 -0.00001 0.00000 0.01166 0.01168 -0.07045 D49 0.00147 0.00002 0.00000 -0.00140 -0.00140 0.00007 D50 2.63882 0.00002 0.00000 -0.00074 -0.00073 2.63809 D51 -1.84652 0.00000 0.00000 -0.00635 -0.00634 -1.85287 D52 -1.83710 -0.00001 0.00000 -0.00951 -0.00951 -1.84661 D53 -2.32064 0.00000 0.00000 -0.00444 -0.00443 -2.32507 D54 -2.63746 0.00003 0.00000 -0.00046 -0.00047 -2.63793 D55 -0.00011 0.00003 0.00000 0.00019 0.00020 0.00008 D56 1.79774 0.00001 0.00000 -0.00542 -0.00542 1.79232 D57 1.80716 0.00001 0.00000 -0.00858 -0.00858 1.79857 D58 1.32362 0.00001 0.00000 -0.00351 -0.00351 1.32011 D59 1.85516 0.00002 0.00000 -0.00200 -0.00201 1.85315 D60 -1.79068 0.00002 0.00000 -0.00134 -0.00134 -1.79202 D61 0.00717 0.00000 0.00000 -0.00696 -0.00696 0.00021 D62 0.01659 0.00000 0.00000 -0.01012 -0.01012 0.00647 D63 -0.46695 0.00000 0.00000 -0.00505 -0.00504 -0.47199 D64 1.85231 0.00001 0.00000 -0.00521 -0.00522 1.84709 D65 -1.79353 0.00001 0.00000 -0.00455 -0.00455 -1.79808 D66 0.00432 -0.00001 0.00000 -0.01017 -0.01016 -0.00585 D67 0.01374 -0.00001 0.00000 -0.01333 -0.01333 0.00041 D68 -0.46980 0.00000 0.00000 -0.00826 -0.00825 -0.47805 D69 2.32523 0.00001 0.00000 0.00001 -0.00001 2.32523 D70 -1.32060 0.00001 0.00000 0.00067 0.00066 -1.31994 D71 0.47724 -0.00001 0.00000 -0.00495 -0.00495 0.47229 D72 0.48666 -0.00001 0.00000 -0.00811 -0.00812 0.47855 D73 0.00313 -0.00001 0.00000 -0.00304 -0.00304 0.00009 D74 0.86662 -0.00001 0.00000 0.00455 0.00455 0.87117 D75 -1.07674 0.00000 0.00000 0.00495 0.00495 -1.07179 D76 -2.15557 -0.00001 0.00000 0.00681 0.00681 -2.14876 D77 1.95815 -0.00001 0.00000 0.00735 0.00735 1.96550 D78 2.16357 0.00000 0.00000 0.00519 0.00519 2.16876 D79 -0.00590 0.00001 0.00000 0.00573 0.00573 -0.00017 D80 -1.43419 0.00000 0.00000 -0.00017 -0.00017 -1.43436 D81 2.67953 0.00001 0.00000 0.00038 0.00037 2.67990 D82 -0.87482 -0.00001 0.00000 0.00338 0.00338 -0.87143 D83 1.06616 0.00001 0.00000 0.00531 0.00531 1.07147 D84 -1.97180 0.00001 0.00000 0.00588 0.00589 -1.96591 D85 2.14223 0.00001 0.00000 0.00612 0.00612 2.14836 D86 -0.00590 0.00001 0.00000 0.00574 0.00573 -0.00017 D87 -2.17505 0.00002 0.00000 0.00597 0.00597 -2.16909 D88 -2.68052 0.00001 0.00000 0.00061 0.00061 -2.67992 D89 1.43351 0.00002 0.00000 0.00084 0.00084 1.43435 D90 1.92557 -0.00003 0.00000 0.00370 0.00370 1.92928 D91 -1.93372 0.00002 0.00000 0.00416 0.00416 -1.92956 D92 -1.15883 0.00000 0.00000 0.00681 0.00681 -1.15202 D93 -1.24640 -0.00001 0.00000 0.00444 0.00443 -1.24197 D94 -2.96329 -0.00001 0.00000 0.00641 0.00641 -2.95689 D95 0.56696 0.00000 0.00000 0.00667 0.00666 0.57362 D96 1.00517 -0.00001 0.00000 0.00625 0.00626 1.01142 D97 0.91759 -0.00002 0.00000 0.00388 0.00388 0.92148 D98 -0.79930 -0.00002 0.00000 0.00585 0.00585 -0.79345 D99 2.73095 -0.00001 0.00000 0.00611 0.00611 2.73706 D100 3.01744 0.00002 0.00000 0.00711 0.00711 3.02455 D101 2.92987 0.00001 0.00000 0.00474 0.00474 2.93460 D102 1.21297 0.00001 0.00000 0.00671 0.00671 1.21968 D103 -1.53996 0.00002 0.00000 0.00697 0.00696 -1.53300 D104 0.01052 -0.00001 0.00000 -0.01022 -0.01022 0.00029 D105 2.17724 -0.00001 0.00000 -0.01139 -0.01142 2.16583 D106 -2.07662 -0.00001 0.00000 -0.01144 -0.01145 -2.08807 D107 -2.15608 0.00000 0.00000 -0.00915 -0.00913 -2.16521 D108 0.01064 0.00000 0.00000 -0.01032 -0.01032 0.00032 D109 2.03997 0.00000 0.00000 -0.01037 -0.01036 2.02961 D110 2.09901 -0.00002 0.00000 -0.01031 -0.01031 2.08871 D111 -2.01745 -0.00002 0.00000 -0.01148 -0.01150 -2.02895 D112 0.01188 -0.00002 0.00000 -0.01153 -0.01153 0.00034 D113 -0.73127 0.00001 0.00000 -0.00923 -0.00921 -0.74048 D114 -1.29804 0.00001 0.00000 -0.00403 -0.00402 -1.30206 D115 -0.35004 -0.00001 0.00000 -0.01398 -0.01402 -0.36406 D116 1.46767 0.00000 0.00000 -0.00989 -0.00989 1.45779 D117 0.90091 0.00000 0.00000 -0.00469 -0.00470 0.89621 D118 1.84891 -0.00002 0.00000 -0.01464 -0.01470 1.83421 D119 -2.75539 -0.00001 0.00000 -0.00954 -0.00953 -2.76492 D120 2.96103 -0.00001 0.00000 -0.00435 -0.00433 2.95669 D121 -2.37416 -0.00003 0.00000 -0.01429 -0.01433 -2.38849 D122 -0.60014 0.00000 0.00000 0.00048 0.00049 -0.59965 D123 2.71104 -0.00001 0.00000 0.00004 0.00004 2.71108 D124 2.94822 0.00002 0.00000 0.00082 0.00082 2.94904 D125 -0.02378 0.00001 0.00000 0.00037 0.00037 -0.02341 D126 1.14434 0.00002 0.00000 0.00727 0.00727 1.15161 D127 -1.02041 0.00001 0.00000 0.00855 0.00854 -1.01187 D128 -3.03326 0.00001 0.00000 0.00826 0.00826 -3.02500 D129 1.23641 0.00004 0.00000 0.00531 0.00531 1.24172 D130 -0.92834 0.00004 0.00000 0.00659 0.00658 -0.92176 D131 -2.94119 0.00003 0.00000 0.00630 0.00630 -2.93489 D132 2.94973 0.00002 0.00000 0.00675 0.00675 2.95648 D133 0.78497 0.00001 0.00000 0.00804 0.00803 0.79300 D134 -1.22788 0.00000 0.00000 0.00775 0.00774 -1.22013 D135 -0.58230 0.00001 0.00000 0.00824 0.00825 -0.57405 D136 -2.74705 0.00000 0.00000 0.00952 0.00952 -2.73753 D137 1.52328 -0.00001 0.00000 0.00923 0.00924 1.53252 D138 -2.70917 0.00000 0.00000 -0.00185 -0.00186 -2.71104 D139 0.60081 0.00000 0.00000 -0.00112 -0.00114 0.59968 D140 0.02374 -0.00001 0.00000 -0.00030 -0.00030 0.02343 D141 -2.94946 -0.00001 0.00000 0.00043 0.00043 -2.94904 D142 -0.89085 0.00000 0.00000 -0.00509 -0.00508 -0.89593 D143 -1.44837 0.00000 0.00000 -0.00885 -0.00885 -1.45722 D144 -1.81856 -0.00004 0.00000 -0.01479 -0.01477 -1.83333 D145 1.30813 0.00000 0.00000 -0.00578 -0.00578 1.30235 D146 0.75061 0.00000 0.00000 -0.00954 -0.00956 0.74105 D147 0.38042 -0.00004 0.00000 -0.01548 -0.01547 0.36494 D148 -2.95126 0.00001 0.00000 -0.00515 -0.00516 -2.95642 D149 2.77441 0.00001 0.00000 -0.00891 -0.00893 2.76547 D150 2.40421 -0.00003 0.00000 -0.01486 -0.01485 2.38936 D151 0.00316 -0.00001 0.00000 -0.00307 -0.00307 0.00009 D152 0.34546 -0.00001 0.00000 -0.00459 -0.00460 0.34086 D153 -0.86858 -0.00001 0.00000 -0.00350 -0.00350 -0.87208 D154 2.10400 0.00000 0.00000 -0.00298 -0.00298 2.10102 D155 -0.33613 0.00000 0.00000 -0.00446 -0.00445 -0.34058 D156 0.00617 -0.00001 0.00000 -0.00598 -0.00599 0.00019 D157 -1.20787 -0.00001 0.00000 -0.00489 -0.00489 -1.21275 D158 1.76472 0.00000 0.00000 -0.00437 -0.00437 1.76035 D159 0.87498 0.00000 0.00000 -0.00272 -0.00272 0.87226 D160 1.21728 -0.00001 0.00000 -0.00424 -0.00425 1.21303 D161 0.00324 -0.00001 0.00000 -0.00315 -0.00315 0.00009 D162 2.97583 0.00000 0.00000 -0.00263 -0.00263 2.97319 D163 -2.09887 0.00000 0.00000 -0.00199 -0.00199 -2.10086 D164 -1.75657 -0.00001 0.00000 -0.00352 -0.00353 -1.76009 D165 -2.97061 -0.00001 0.00000 -0.00243 -0.00243 -2.97304 D166 0.00197 0.00000 0.00000 -0.00191 -0.00191 0.00006 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.023034 0.001800 NO RMS Displacement 0.004326 0.001200 NO Predicted change in Energy=-5.444409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432099 1.131021 -0.233098 2 8 0 2.077594 -0.015441 0.272904 3 6 0 1.418456 -1.148536 -0.245448 4 6 0 0.287762 -0.702346 -1.104022 5 6 0 0.296162 0.707714 -1.096335 6 1 0 -0.074560 -1.337697 -1.915677 7 1 0 -0.058583 1.356145 -1.900966 8 8 0 1.872951 -2.232048 0.084927 9 8 0 1.899539 2.205392 0.108887 10 6 0 -0.960079 0.757076 1.443306 11 6 0 -1.361972 1.361244 0.142214 12 6 0 -1.378393 -1.349661 0.127094 13 6 0 -0.969512 -0.764968 1.434892 14 1 0 0.053259 1.134027 1.750670 15 1 0 -1.684246 1.126823 2.222484 16 1 0 0.038953 -1.157871 1.738321 17 1 0 -1.698530 -1.134286 2.209741 18 1 0 -1.226136 -2.435829 0.017479 19 1 0 -1.196642 2.446655 0.044750 20 6 0 -2.310723 -0.682451 -0.666554 21 1 0 -2.922773 -1.230976 -1.396888 22 6 0 -2.302296 0.714265 -0.658718 23 1 0 -2.907682 1.278292 -1.382773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409637 0.000000 3 C 2.279631 1.409630 0.000000 4 C 2.330075 2.360352 1.488188 0.000000 5 C 1.488193 2.360353 2.330068 1.410106 0.000000 6 H 3.345991 3.342157 2.248231 1.092581 2.234382 7 H 2.248243 3.342187 3.346015 2.234382 1.092584 8 O 3.406717 2.233956 1.220538 2.503280 3.538904 9 O 1.220544 2.233989 3.406733 3.538914 2.503281 10 C 2.944941 3.345755 3.484347 3.189968 2.833788 11 C 2.828550 3.707149 3.765642 2.921152 2.170372 12 C 3.765951 3.707459 2.828711 2.170423 2.921250 13 C 3.484924 3.346170 2.945006 2.833856 3.190271 14 H 2.415894 2.757354 3.325409 3.402429 2.888976 15 H 3.967557 4.388287 4.571073 4.277887 3.887445 16 H 3.326616 2.758378 2.416290 2.889346 3.403210 17 H 4.571642 4.388879 3.967841 3.887538 4.278071 18 H 4.455493 4.103431 2.952985 2.560198 3.666038 19 H 2.952689 4.102998 4.455149 3.665971 2.560168 20 C 4.181540 4.537048 3.781711 2.635127 2.985484 21 H 5.089041 5.410120 4.492091 3.266918 3.769667 22 C 3.781605 4.536940 4.181485 2.985545 2.635058 23 H 4.491897 5.409989 5.089054 3.769813 3.266837 6 7 8 9 10 6 H 0.000000 7 H 2.693930 0.000000 8 O 2.931737 4.533181 0.000000 9 O 4.533145 2.931718 4.437585 0.000000 10 C 4.056474 3.515073 4.336602 3.472133 0.000000 11 C 3.629963 2.423518 4.835262 3.369147 1.489757 12 C 2.423435 3.629919 3.369218 4.835657 2.519076 13 C 3.515007 4.056706 3.471934 4.337370 1.522096 14 H 4.423557 3.660095 4.173301 2.692959 1.124019 15 H 5.078319 4.438267 5.338991 4.298153 1.126166 16 H 3.660181 4.424274 2.692790 4.174731 2.179936 17 H 4.438212 5.078345 4.298302 5.339770 2.170249 18 H 2.503820 4.407117 3.106512 5.596350 3.506909 19 H 4.407229 2.504037 5.595917 3.106229 2.206037 20 C 2.643876 3.278991 4.524279 5.164034 2.889288 21 H 2.897041 3.892413 5.118290 6.109883 3.983870 22 C 3.279223 2.643755 5.163957 4.524167 2.494370 23 H 3.892810 2.896887 6.109917 5.118001 3.471533 11 12 13 14 15 11 C 0.000000 12 C 2.710997 0.000000 13 C 2.519090 1.489761 0.000000 14 H 2.154445 3.294591 2.179898 0.000000 15 H 2.118097 3.258401 2.170258 1.800440 0.000000 16 H 3.294858 2.154462 1.124029 2.291976 2.902354 17 H 3.258160 2.118087 1.126168 2.902542 2.261190 18 H 3.801549 1.102252 2.206058 4.169493 4.214784 19 H 1.102248 3.801556 3.506937 2.489058 2.592728 20 C 2.393935 1.394376 2.494340 3.838095 3.465903 21 H 3.394781 2.172950 3.471508 4.935293 4.493664 22 C 1.394376 2.393927 2.889229 3.395584 2.975486 23 H 2.172944 3.394784 3.983798 4.313519 3.810198 16 17 18 19 20 16 H 0.000000 17 H 1.800455 0.000000 18 H 2.488960 2.592910 0.000000 19 H 4.169831 4.214525 4.882649 0.000000 20 C 3.395647 2.975233 2.172225 3.396827 0.000000 21 H 4.313548 3.809972 2.516084 4.310779 1.099487 22 C 3.838246 3.465506 3.396830 2.172214 1.396763 23 H 4.935461 4.493187 4.310799 2.516059 2.171138 21 22 23 21 H 0.000000 22 C 2.171140 0.000000 23 H 2.509353 1.099488 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 -1.425224 -1.139695 -0.238398 2 8 0 -2.077172 0.000250 0.274013 3 6 0 -1.424876 1.139936 -0.238512 4 6 0 -0.291972 0.704963 -1.099924 5 6 0 -0.292148 -0.705143 -1.099805 6 1 0 0.066288 1.346763 -1.908301 7 1 0 0.066022 -1.347167 -1.908050 8 8 0 -1.885537 2.218990 0.097860 9 8 0 -1.886245 -2.218594 0.098001 10 6 0 0.965459 -0.760809 1.439028 11 6 0 1.370304 -1.355631 0.134550 12 6 0 1.370915 1.355366 0.133980 13 6 0 0.966016 0.761287 1.438784 14 1 0 -0.045530 -1.145308 1.744771 15 1 0 1.692108 -1.130504 2.215918 16 1 0 -0.044591 1.146668 1.744724 17 1 0 1.693204 1.130686 2.215312 18 1 0 1.212281 2.441200 0.030261 19 1 0 1.211263 -2.441449 0.031324 20 6 0 2.306774 0.697874 -0.663614 21 1 0 2.915299 1.253871 -1.391238 22 6 0 2.306493 -0.698889 -0.663275 23 1 0 2.914843 -1.255481 -1.390591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200754 0.8808904 0.6754317 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 470.5623295549 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) = -0.504198462516E-01 A.U. after 14 cycles Convg = 0.3915D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007864 0.000015544 -0.000000180 2 8 0.000002163 0.000010226 -0.000001887 3 6 -0.000000282 -0.000009189 0.000001017 4 6 -0.000001068 -0.000002638 -0.000004063 5 6 0.000002433 0.000001979 -0.000002763 6 1 0.000000824 0.000001261 0.000001358 7 1 0.000001949 -0.000002121 0.000003553 8 8 -0.000000078 0.000003369 -0.000001302 9 8 -0.000005444 -0.000021148 -0.000002873 10 6 0.000001029 -0.000011999 0.000005365 11 6 -0.000005820 0.000001687 -0.000003943 12 6 -0.000003701 -0.000001228 -0.000001793 13 6 0.000003763 0.000006531 0.000000706 14 1 -0.000000916 -0.000002013 0.000005707 15 1 -0.000000496 -0.000001946 -0.000000787 16 1 -0.000005926 0.000008449 -0.000000637 17 1 0.000001096 0.000000279 -0.000000617 18 1 -0.000000917 0.000002198 0.000000357 19 1 -0.000000022 0.000001641 -0.000000557 20 6 0.000002921 -0.000000544 0.000002836 21 1 -0.000000134 0.000000391 0.000000457 22 6 0.000000503 -0.000000413 0.000000098 23 1 0.000000259 -0.000000317 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021148 RMS 0.000004734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017843 RMS 0.000001655 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03626 0.00050 0.00164 0.00280 0.00358 Eigenvalues --- 0.00393 0.00424 0.00699 0.00776 0.00783 Eigenvalues --- 0.00866 0.00909 0.01025 0.01219 0.01310 Eigenvalues --- 0.01372 0.01564 0.01608 0.01806 0.01810 Eigenvalues --- 0.01955 0.02346 0.02681 0.02956 0.03105 Eigenvalues --- 0.03691 0.03719 0.03788 0.03816 0.03905 Eigenvalues --- 0.04124 0.05220 0.05543 0.06096 0.07253 Eigenvalues --- 0.07999 0.09732 0.09784 0.10453 0.14765 Eigenvalues --- 0.17857 0.19849 0.21837 0.24358 0.25207 Eigenvalues --- 0.26066 0.27487 0.27733 0.29001 0.29089 Eigenvalues --- 0.32170 0.32400 0.33766 0.33959 0.34429 Eigenvalues --- 0.36123 0.36388 0.41257 0.44974 0.48392 Eigenvalues --- 0.62700 0.94656 0.95599 Eigenvectors required to have negative eigenvalues: R17 R13 R14 R18 R22 1 0.36269 0.36249 0.21759 0.21742 0.16375 R20 R19 R15 D54 D50 1 0.16276 0.13889 0.13873 -0.13205 0.13137 RFO step: Lambda0=1.546095092D-10 Lambda=-1.02007260D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012871 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R2 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R3 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R4 4.56538 0.00000 0.00000 0.00064 0.00064 4.56602 R5 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R6 5.21064 0.00000 0.00000 0.00128 0.00128 5.21193 R7 5.21258 0.00000 0.00000 -0.00060 -0.00060 5.21198 R8 2.81227 0.00000 0.00000 0.00001 0.00001 2.81227 R9 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R10 4.56613 0.00000 0.00000 -0.00009 -0.00009 4.56603 R11 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R12 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R13 4.10150 0.00000 0.00000 -0.00005 -0.00005 4.10146 R14 4.83807 0.00000 0.00000 -0.00002 -0.00002 4.83805 R15 4.97967 0.00000 0.00000 -0.00008 -0.00008 4.97959 R16 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R17 4.10141 0.00000 0.00000 0.00004 0.00004 4.10145 R18 4.83802 0.00000 0.00000 0.00003 0.00003 4.83805 R19 4.97954 0.00000 0.00000 0.00005 0.00005 4.97958 R20 4.57963 0.00000 0.00000 0.00006 0.00006 4.57969 R21 4.99620 0.00000 0.00000 -0.00015 -0.00015 4.99605 R22 4.57978 0.00000 0.00000 -0.00009 -0.00009 4.57969 R23 4.99597 0.00000 0.00000 0.00007 0.00007 4.99604 R24 5.08864 0.00000 0.00000 0.00044 0.00044 5.08907 R25 5.08895 0.00000 0.00000 0.00013 0.00013 5.08908 R26 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R27 2.87635 -0.00001 0.00000 -0.00003 -0.00003 2.87632 R28 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R29 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R30 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R31 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R32 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R33 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R34 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R35 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R36 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R37 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R38 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R39 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 A3 2.35355 0.00000 0.00000 0.00003 0.00003 2.35357 A4 1.61182 0.00000 0.00000 -0.00004 -0.00004 1.61178 A5 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A6 1.76105 0.00000 0.00000 -0.00019 -0.00019 1.76087 A7 1.76082 0.00000 0.00000 0.00004 0.00004 1.76086 A8 0.85706 0.00000 0.00000 -0.00009 -0.00009 0.85697 A9 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A10 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A11 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A12 1.61185 0.00000 0.00000 -0.00007 -0.00007 1.61178 A13 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A14 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A15 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A16 1.56434 0.00000 0.00000 -0.00007 -0.00007 1.56427 A17 2.28591 0.00000 0.00000 0.00002 0.00002 2.28593 A18 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A19 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A20 2.31611 0.00000 0.00000 -0.00003 -0.00003 2.31608 A21 1.56822 0.00000 0.00000 0.00005 0.00005 1.56826 A22 1.30320 0.00000 0.00000 0.00011 0.00011 1.30331 A23 0.86228 0.00000 0.00000 0.00001 0.00001 0.86229 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A26 1.73806 0.00000 0.00000 0.00010 0.00010 1.73816 A27 1.56413 0.00000 0.00000 0.00014 0.00014 1.56426 A28 2.28585 0.00000 0.00000 0.00008 0.00008 2.28593 A29 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A30 1.87514 0.00000 0.00000 0.00003 0.00003 1.87516 A31 2.31606 0.00000 0.00000 0.00002 0.00002 2.31608 A32 1.56831 0.00000 0.00000 -0.00005 -0.00005 1.56827 A33 1.30343 0.00000 0.00000 -0.00011 -0.00011 1.30332 A34 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A35 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A36 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A37 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A38 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A39 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A40 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A41 1.74180 0.00000 0.00000 0.00003 0.00003 1.74184 A42 2.20230 0.00000 0.00000 0.00003 0.00003 2.20233 A43 1.41705 0.00000 0.00000 -0.00006 -0.00006 1.41699 A44 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A45 2.08911 0.00000 0.00000 -0.00004 -0.00004 2.08907 A46 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A47 1.74182 0.00000 0.00000 0.00001 0.00001 1.74184 A48 2.20231 0.00000 0.00000 0.00002 0.00002 2.20233 A49 1.41691 0.00000 0.00000 0.00007 0.00007 1.41699 A50 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A51 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A52 2.10282 0.00000 0.00000 0.00000 0.00000 2.10281 A53 1.98124 0.00000 0.00000 0.00002 0.00002 1.98125 A54 1.92036 0.00000 0.00000 -0.00005 -0.00005 1.92031 A55 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A56 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A57 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A58 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A59 1.86458 0.00000 0.00000 -0.00020 -0.00020 1.86438 A60 0.84434 0.00000 0.00000 -0.00014 -0.00014 0.84420 A61 1.95575 0.00000 0.00000 -0.00033 -0.00033 1.95542 A62 2.19542 0.00000 0.00000 -0.00009 -0.00009 2.19533 A63 0.84417 0.00000 0.00000 0.00002 0.00002 0.84420 A64 1.95509 0.00000 0.00000 0.00031 0.00031 1.95540 A65 1.86423 0.00000 0.00000 0.00014 0.00014 1.86437 A66 2.19536 0.00000 0.00000 -0.00002 -0.00002 2.19533 A67 2.02071 0.00000 0.00000 -0.00001 -0.00001 2.02070 A68 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A69 1.60415 0.00000 0.00000 -0.00002 -0.00002 1.60413 A70 1.81870 0.00000 0.00000 -0.00005 -0.00005 1.81865 A71 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A72 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A73 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A74 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A75 2.02069 0.00000 0.00000 0.00001 0.00001 2.02070 A76 1.81859 0.00000 0.00000 0.00005 0.00005 1.81865 A77 1.60411 0.00000 0.00000 0.00002 0.00002 1.60413 A78 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A79 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A80 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 D1 0.01620 0.00000 0.00000 -0.00007 -0.00007 0.01613 D2 -1.08240 0.00000 0.00000 -0.00019 -0.00019 -1.08259 D3 -3.12307 0.00000 0.00000 -0.00008 -0.00008 -3.12315 D4 2.06151 0.00000 0.00000 -0.00020 -0.00020 2.06131 D5 -0.01001 0.00000 0.00000 0.00009 0.00009 -0.00993 D6 -2.68171 0.00000 0.00000 0.00013 0.00013 -2.68159 D7 1.93909 0.00000 0.00000 0.00015 0.00015 1.93924 D8 2.34614 0.00000 0.00000 0.00017 0.00017 2.34631 D9 1.82569 0.00000 0.00000 0.00006 0.00006 1.82575 D10 3.12864 0.00000 0.00000 0.00010 0.00010 3.12875 D11 0.45694 0.00000 0.00000 0.00014 0.00014 0.45708 D12 -1.20544 0.00000 0.00000 0.00017 0.00017 -1.20528 D13 -0.79839 0.00000 0.00000 0.00019 0.00019 -0.79820 D14 -1.31884 0.00000 0.00000 0.00007 0.00007 -1.31877 D15 -1.56069 0.00000 0.00000 -0.00023 -0.00023 -1.56092 D16 2.05080 0.00000 0.00000 -0.00019 -0.00019 2.05060 D17 0.38841 0.00000 0.00000 -0.00017 -0.00017 0.38825 D18 0.79547 0.00000 0.00000 -0.00015 -0.00015 0.79532 D19 0.27502 0.00000 0.00000 -0.00026 -0.00026 0.27475 D20 0.06975 0.00000 0.00000 0.00030 0.00030 0.07005 D21 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D22 3.12315 0.00000 0.00000 0.00001 0.00001 3.12316 D23 1.08275 0.00000 0.00000 -0.00014 -0.00014 1.08260 D24 -2.06113 0.00000 0.00000 -0.00016 -0.00016 -2.06130 D25 -2.40069 0.00000 0.00000 -0.00004 -0.00004 -2.40074 D26 -0.32461 0.00000 0.00000 0.00010 0.00010 -0.32451 D27 -3.01453 0.00000 0.00000 -0.00015 -0.00015 -3.01468 D28 -0.93845 0.00000 0.00000 -0.00001 -0.00001 -0.93845 D29 2.40069 0.00000 0.00000 0.00005 0.00005 2.40074 D30 0.32416 0.00000 0.00000 0.00033 0.00033 0.32449 D31 3.01481 0.00000 0.00000 -0.00012 -0.00012 3.01469 D32 0.93828 0.00000 0.00000 0.00016 0.00016 0.93845 D33 0.00990 0.00000 0.00000 0.00003 0.00003 0.00992 D34 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D35 -1.93930 0.00000 0.00000 0.00006 0.00006 -1.93924 D36 -2.34640 0.00000 0.00000 0.00009 0.00009 -2.34632 D37 -1.82569 0.00000 0.00000 -0.00005 -0.00005 -1.82574 D38 -3.12880 0.00000 0.00000 0.00005 0.00005 -3.12875 D39 -0.45711 0.00000 0.00000 0.00002 0.00002 -0.45709 D40 1.20519 0.00000 0.00000 0.00008 0.00008 1.20527 D41 0.79809 0.00000 0.00000 0.00011 0.00011 0.79820 D42 1.31880 0.00000 0.00000 -0.00003 -0.00003 1.31877 D43 1.56117 0.00000 0.00000 -0.00024 -0.00024 1.56093 D44 -2.05033 0.00000 0.00000 -0.00026 -0.00026 -2.05059 D45 -0.38803 0.00000 0.00000 -0.00020 -0.00020 -0.38824 D46 -0.79513 0.00000 0.00000 -0.00018 -0.00018 -0.79531 D47 -0.27442 0.00000 0.00000 -0.00031 -0.00031 -0.27474 D48 -0.07045 0.00000 0.00000 0.00038 0.00038 -0.07007 D49 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D50 2.63809 0.00000 0.00000 -0.00011 -0.00011 2.63798 D51 -1.85287 0.00000 0.00000 -0.00019 -0.00019 -1.85305 D52 -1.84661 0.00000 0.00000 -0.00028 -0.00028 -1.84689 D53 -2.32507 0.00000 0.00000 -0.00013 -0.00013 -2.32520 D54 -2.63793 0.00000 0.00000 -0.00004 -0.00004 -2.63797 D55 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D56 1.79232 0.00000 0.00000 -0.00016 -0.00016 1.79216 D57 1.79857 0.00000 0.00000 -0.00025 -0.00025 1.79832 D58 1.32011 0.00000 0.00000 -0.00010 -0.00010 1.32001 D59 1.85315 0.00000 0.00000 -0.00009 -0.00009 1.85306 D60 -1.79202 0.00000 0.00000 -0.00013 -0.00013 -1.79215 D61 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00001 D62 0.00647 0.00000 0.00000 -0.00030 -0.00030 0.00617 D63 -0.47199 0.00000 0.00000 -0.00015 -0.00015 -0.47214 D64 1.84709 0.00000 0.00000 -0.00018 -0.00018 1.84690 D65 -1.79808 0.00000 0.00000 -0.00023 -0.00023 -1.79831 D66 -0.00585 0.00000 0.00000 -0.00030 -0.00030 -0.00615 D67 0.00041 0.00000 0.00000 -0.00040 -0.00040 0.00001 D68 -0.47805 0.00000 0.00000 -0.00025 -0.00025 -0.47830 D69 2.32523 0.00000 0.00000 -0.00002 -0.00002 2.32520 D70 -1.31994 0.00000 0.00000 -0.00007 -0.00007 -1.32001 D71 0.47229 0.00000 0.00000 -0.00014 -0.00014 0.47215 D72 0.47855 0.00000 0.00000 -0.00024 -0.00024 0.47831 D73 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D74 0.87117 0.00000 0.00000 0.00016 0.00016 0.87133 D75 -1.07179 0.00000 0.00000 0.00017 0.00017 -1.07162 D76 -2.14876 0.00000 0.00000 0.00021 0.00021 -2.14855 D77 1.96550 0.00000 0.00000 0.00022 0.00022 1.96572 D78 2.16876 0.00000 0.00000 0.00016 0.00016 2.16892 D79 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D80 -1.43436 0.00000 0.00000 0.00000 0.00000 -1.43436 D81 2.67990 0.00000 0.00000 0.00000 0.00000 2.67990 D82 -0.87143 0.00000 0.00000 0.00009 0.00009 -0.87134 D83 1.07147 0.00000 0.00000 0.00014 0.00014 1.07161 D84 -1.96591 0.00000 0.00000 0.00018 0.00018 -1.96573 D85 2.14836 0.00000 0.00000 0.00018 0.00018 2.14854 D86 -0.00017 0.00000 0.00000 0.00016 0.00016 -0.00001 D87 -2.16909 0.00000 0.00000 0.00016 0.00016 -2.16893 D88 -2.67992 0.00000 0.00000 0.00001 0.00001 -2.67990 D89 1.43435 0.00000 0.00000 0.00001 0.00001 1.43436 D90 1.92928 0.00000 0.00000 0.00015 0.00015 1.92942 D91 -1.92956 0.00000 0.00000 0.00013 0.00013 -1.92943 D92 -1.15202 0.00000 0.00000 0.00021 0.00021 -1.15181 D93 -1.24197 0.00000 0.00000 0.00014 0.00014 -1.24182 D94 -2.95689 0.00000 0.00000 0.00019 0.00019 -2.95669 D95 0.57362 0.00000 0.00000 0.00022 0.00022 0.57384 D96 1.01142 0.00000 0.00000 0.00022 0.00022 1.01164 D97 0.92148 0.00000 0.00000 0.00015 0.00015 0.92163 D98 -0.79345 0.00000 0.00000 0.00020 0.00020 -0.79324 D99 2.73706 0.00000 0.00000 0.00023 0.00023 2.73729 D100 3.02455 0.00000 0.00000 0.00023 0.00023 3.02479 D101 2.93460 0.00000 0.00000 0.00017 0.00017 2.93477 D102 1.21968 0.00000 0.00000 0.00022 0.00022 1.21990 D103 -1.53300 0.00000 0.00000 0.00025 0.00025 -1.53275 D104 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00001 D105 2.16583 0.00000 0.00000 -0.00028 -0.00028 2.16555 D106 -2.08807 0.00000 0.00000 -0.00030 -0.00030 -2.08837 D107 -2.16521 0.00000 0.00000 -0.00032 -0.00032 -2.16553 D108 0.00032 0.00000 0.00000 -0.00031 -0.00031 0.00001 D109 2.02961 0.00000 0.00000 -0.00033 -0.00033 2.02927 D110 2.08871 0.00000 0.00000 -0.00032 -0.00032 2.08839 D111 -2.02895 0.00000 0.00000 -0.00031 -0.00031 -2.02926 D112 0.00034 0.00000 0.00000 -0.00033 -0.00033 0.00001 D113 -0.74048 0.00000 0.00000 -0.00024 -0.00024 -0.74072 D114 -1.30206 0.00000 0.00000 -0.00005 -0.00005 -1.30211 D115 -0.36406 0.00000 0.00000 -0.00042 -0.00042 -0.36448 D116 1.45779 0.00000 0.00000 -0.00023 -0.00023 1.45755 D117 0.89621 0.00000 0.00000 -0.00005 -0.00005 0.89617 D118 1.83421 0.00000 0.00000 -0.00041 -0.00041 1.83380 D119 -2.76492 0.00000 0.00000 -0.00024 -0.00024 -2.76516 D120 2.95669 0.00000 0.00000 -0.00005 -0.00005 2.95664 D121 -2.38849 0.00000 0.00000 -0.00042 -0.00042 -2.38891 D122 -0.59965 0.00000 0.00000 -0.00003 -0.00003 -0.59968 D123 2.71108 0.00000 0.00000 -0.00004 -0.00004 2.71104 D124 2.94904 0.00000 0.00000 0.00001 0.00001 2.94904 D125 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D126 1.15161 0.00000 0.00000 0.00018 0.00018 1.15180 D127 -1.01187 0.00000 0.00000 0.00022 0.00022 -1.01165 D128 -3.02500 0.00000 0.00000 0.00020 0.00020 -3.02480 D129 1.24172 0.00000 0.00000 0.00010 0.00010 1.24182 D130 -0.92176 0.00000 0.00000 0.00013 0.00013 -0.92163 D131 -2.93489 0.00000 0.00000 0.00012 0.00012 -2.93478 D132 2.95648 0.00000 0.00000 0.00020 0.00020 2.95668 D133 0.79300 0.00000 0.00000 0.00024 0.00024 0.79323 D134 -1.22013 0.00000 0.00000 0.00022 0.00022 -1.21991 D135 -0.57405 0.00000 0.00000 0.00020 0.00020 -0.57385 D136 -2.73753 0.00000 0.00000 0.00023 0.00023 -2.73730 D137 1.53252 0.00000 0.00000 0.00022 0.00022 1.53274 D138 -2.71104 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D139 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D140 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D141 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D142 -0.89593 0.00000 0.00000 -0.00023 -0.00023 -0.89616 D143 -1.45722 0.00000 0.00000 -0.00032 -0.00032 -1.45754 D144 -1.83333 0.00000 0.00000 -0.00044 -0.00044 -1.83377 D145 1.30235 0.00000 0.00000 -0.00023 -0.00023 1.30212 D146 0.74105 0.00000 0.00000 -0.00031 -0.00031 0.74074 D147 0.36494 0.00000 0.00000 -0.00044 -0.00044 0.36451 D148 -2.95642 0.00000 0.00000 -0.00021 -0.00021 -2.95663 D149 2.76547 0.00000 0.00000 -0.00030 -0.00030 2.76517 D150 2.38936 0.00000 0.00000 -0.00043 -0.00043 2.38894 D151 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D152 0.34086 0.00000 0.00000 -0.00013 -0.00013 0.34073 D153 -0.87208 0.00000 0.00000 -0.00009 -0.00009 -0.87218 D154 2.10102 0.00000 0.00000 -0.00008 -0.00008 2.10094 D155 -0.34058 0.00000 0.00000 -0.00014 -0.00014 -0.34072 D156 0.00019 0.00000 0.00000 -0.00018 -0.00018 0.00001 D157 -1.21275 0.00000 0.00000 -0.00014 -0.00014 -1.21290 D158 1.76035 0.00000 0.00000 -0.00013 -0.00013 1.76022 D159 0.87226 0.00000 0.00000 -0.00008 -0.00008 0.87218 D160 1.21303 0.00000 0.00000 -0.00013 -0.00013 1.21291 D161 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D162 2.97319 0.00000 0.00000 -0.00007 -0.00007 2.97312 D163 -2.10086 0.00000 0.00000 -0.00007 -0.00007 -2.10094 D164 -1.76009 0.00000 0.00000 -0.00012 -0.00012 -1.76021 D165 -2.97304 0.00000 0.00000 -0.00008 -0.00008 -2.97312 D166 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-5.023069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,14) 2.4159 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R6 R(2,14) 2.7574 -DE/DX = 0.0 ! ! R7 R(2,16) 2.7584 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R10 R(3,16) 2.4163 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(4,12) 2.1704 -DE/DX = 0.0 ! ! R14 R(4,18) 2.5602 -DE/DX = 0.0 ! ! R15 R(4,20) 2.6351 -DE/DX = 0.0 ! ! R16 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R17 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R18 R(5,19) 2.5602 -DE/DX = 0.0 ! ! R19 R(5,22) 2.6351 -DE/DX = 0.0 ! ! R20 R(6,12) 2.4234 -DE/DX = 0.0 ! ! R21 R(6,20) 2.6439 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4235 -DE/DX = 0.0 ! ! R23 R(7,22) 2.6438 -DE/DX = 0.0 ! ! R24 R(8,16) 2.6928 -DE/DX = 0.0 ! ! R25 R(9,14) 2.693 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R27 R(10,13) 1.5221 -DE/DX = 0.0 ! ! R28 R(10,14) 1.124 -DE/DX = 0.0 ! ! R29 R(10,15) 1.1262 -DE/DX = 0.0 ! ! R30 R(11,19) 1.1022 -DE/DX = 0.0 ! ! R31 R(11,22) 1.3944 -DE/DX = 0.0 ! ! R32 R(12,13) 1.4898 -DE/DX = 0.0 ! ! R33 R(12,18) 1.1023 -DE/DX = 0.0 ! ! R34 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R35 R(13,16) 1.124 -DE/DX = 0.0 ! ! R36 R(13,17) 1.1262 -DE/DX = 0.0 ! ! R37 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R38 R(20,22) 1.3968 -DE/DX = 0.0 ! ! R39 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0507 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.1009 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8482 -DE/DX = 0.0 ! ! A4 A(5,1,14) 92.3506 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.9168 -DE/DX = 0.0 ! ! A6 A(1,2,16) 100.9009 -DE/DX = 0.0 ! ! A7 A(3,2,14) 100.8874 -DE/DX = 0.0 ! ! A8 A(14,2,16) 49.1059 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.0513 -DE/DX = 0.0 ! ! A10 A(2,3,8) 116.0992 -DE/DX = 0.0 ! ! A11 A(4,3,8) 134.8493 -DE/DX = 0.0 ! ! A12 A(4,3,16) 92.3522 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.9861 -DE/DX = 0.0 ! ! A14 A(3,4,6) 120.4106 -DE/DX = 0.0 ! ! A15 A(3,4,12) 99.5896 -DE/DX = 0.0 ! ! A16 A(3,4,18) 89.6301 -DE/DX = 0.0 ! ! A17 A(3,4,20) 130.9728 -DE/DX = 0.0 ! ! A18 A(5,4,6) 125.9812 -DE/DX = 0.0 ! ! A19 A(5,4,12) 107.4405 -DE/DX = 0.0 ! ! A20 A(5,4,18) 132.7033 -DE/DX = 0.0 ! ! A21 A(5,4,20) 89.8521 -DE/DX = 0.0 ! ! A22 A(6,4,18) 74.6681 -DE/DX = 0.0 ! ! A23 A(18,4,20) 49.4049 -DE/DX = 0.0 ! ! A24 A(1,5,4) 106.9863 -DE/DX = 0.0 ! ! A25 A(1,5,7) 120.411 -DE/DX = 0.0 ! ! A26 A(1,5,11) 99.5834 -DE/DX = 0.0 ! ! A27 A(1,5,19) 89.618 -DE/DX = 0.0 ! ! A28 A(1,5,22) 130.9695 -DE/DX = 0.0 ! ! A29 A(4,5,7) 125.981 -DE/DX = 0.0 ! ! A30 A(4,5,11) 107.4374 -DE/DX = 0.0 ! ! A31 A(4,5,19) 132.7003 -DE/DX = 0.0 ! ! A32 A(4,5,22) 89.8577 -DE/DX = 0.0 ! ! A33 A(7,5,19) 74.6811 -DE/DX = 0.0 ! ! A34 A(19,5,22) 49.4057 -DE/DX = 0.0 ! ! A35 A(11,10,13) 113.5178 -DE/DX = 0.0 ! ! A36 A(11,10,14) 110.2443 -DE/DX = 0.0 ! ! A37 A(11,10,15) 107.3159 -DE/DX = 0.0 ! ! A38 A(13,10,14) 110.026 -DE/DX = 0.0 ! ! A39 A(13,10,15) 109.1567 -DE/DX = 0.0 ! ! A40 A(14,10,15) 106.285 -DE/DX = 0.0 ! ! A41 A(5,11,10) 99.798 -DE/DX = 0.0 ! ! A42 A(7,11,10) 126.1825 -DE/DX = 0.0 ! ! A43 A(7,11,19) 81.1909 -DE/DX = 0.0 ! ! A44 A(10,11,19) 115.8563 -DE/DX = 0.0 ! ! A45 A(10,11,22) 119.697 -DE/DX = 0.0 ! ! A46 A(19,11,22) 120.4818 -DE/DX = 0.0 ! ! A47 A(4,12,13) 99.7991 -DE/DX = 0.0 ! ! A48 A(6,12,13) 126.183 -DE/DX = 0.0 ! ! A49 A(6,12,18) 81.1831 -DE/DX = 0.0 ! ! A50 A(13,12,18) 115.8576 -DE/DX = 0.0 ! ! A51 A(13,12,20) 119.6943 -DE/DX = 0.0 ! ! A52 A(18,12,20) 120.4826 -DE/DX = 0.0 ! ! A53 A(10,13,12) 113.5166 -DE/DX = 0.0 ! ! A54 A(10,13,16) 110.0283 -DE/DX = 0.0 ! ! A55 A(10,13,17) 109.1559 -DE/DX = 0.0 ! ! A56 A(12,13,16) 110.2446 -DE/DX = 0.0 ! ! A57 A(12,13,17) 107.3148 -DE/DX = 0.0 ! ! A58 A(16,13,17) 106.2854 -DE/DX = 0.0 ! ! A59 A(1,14,10) 106.8328 -DE/DX = 0.0 ! ! A60 A(2,14,9) 48.3771 -DE/DX = 0.0 ! ! A61 A(2,14,10) 112.0559 -DE/DX = 0.0 ! ! A62 A(9,14,10) 125.7884 -DE/DX = 0.0 ! ! A63 A(2,16,8) 48.3676 -DE/DX = 0.0 ! ! A64 A(2,16,13) 112.0182 -DE/DX = 0.0 ! ! A65 A(3,16,13) 106.8127 -DE/DX = 0.0 ! ! A66 A(8,16,13) 125.7848 -DE/DX = 0.0 ! ! A67 A(4,20,21) 115.7781 -DE/DX = 0.0 ! ! A68 A(4,20,22) 90.1451 -DE/DX = 0.0 ! ! A69 A(6,20,21) 91.9112 -DE/DX = 0.0 ! ! A70 A(6,20,22) 104.204 -DE/DX = 0.0 ! ! A71 A(12,20,21) 120.7681 -DE/DX = 0.0 ! ! A72 A(12,20,22) 118.1159 -DE/DX = 0.0 ! ! A73 A(21,20,22) 120.3951 -DE/DX = 0.0 ! ! A74 A(5,22,20) 90.145 -DE/DX = 0.0 ! ! A75 A(5,22,23) 115.777 -DE/DX = 0.0 ! ! A76 A(7,22,20) 104.1976 -DE/DX = 0.0 ! ! A77 A(7,22,23) 91.9088 -DE/DX = 0.0 ! ! A78 A(11,22,20) 118.1166 -DE/DX = 0.0 ! ! A79 A(11,22,23) 120.7675 -DE/DX = 0.0 ! ! A80 A(20,22,23) 120.3949 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.9283 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -62.0171 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -178.9388 -DE/DX = 0.0 ! ! D4 D(9,1,2,16) 118.1158 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.5737 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -153.6509 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 111.1014 -DE/DX = 0.0 ! ! D8 D(2,1,5,19) 134.4239 -DE/DX = 0.0 ! ! D9 D(2,1,5,22) 104.6042 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 179.258 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) 26.1808 -DE/DX = 0.0 ! ! D12 D(9,1,5,11) -69.0669 -DE/DX = 0.0 ! ! D13 D(9,1,5,19) -45.7444 -DE/DX = 0.0 ! ! D14 D(9,1,5,22) -75.5641 -DE/DX = 0.0 ! ! D15 D(14,1,5,4) -89.4207 -DE/DX = 0.0 ! ! D16 D(14,1,5,7) 117.5021 -DE/DX = 0.0 ! ! D17 D(14,1,5,11) 22.2545 -DE/DX = 0.0 ! ! D18 D(14,1,5,19) 45.5769 -DE/DX = 0.0 ! ! D19 D(14,1,5,22) 15.7572 -DE/DX = 0.0 ! ! D20 D(5,1,14,10) 3.9963 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -0.9258 -DE/DX = 0.0 ! ! D22 D(1,2,3,8) 178.9431 -DE/DX = 0.0 ! ! D23 D(14,2,3,4) 62.0368 -DE/DX = 0.0 ! ! D24 D(14,2,3,8) -118.0943 -DE/DX = 0.0 ! ! D25 D(3,2,14,9) -137.5497 -DE/DX = 0.0 ! ! D26 D(3,2,14,10) -18.5988 -DE/DX = 0.0 ! ! D27 D(16,2,14,9) -172.7199 -DE/DX = 0.0 ! ! D28 D(16,2,14,10) -53.769 -DE/DX = 0.0 ! ! D29 D(1,2,16,8) 137.5494 -DE/DX = 0.0 ! ! D30 D(1,2,16,13) 18.5732 -DE/DX = 0.0 ! ! D31 D(14,2,16,8) 172.7359 -DE/DX = 0.0 ! ! D32 D(14,2,16,13) 53.7597 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.567 -DE/DX = 0.0 ! ! D34 D(2,3,4,6) 153.6436 -DE/DX = 0.0 ! ! D35 D(2,3,4,12) -111.1139 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) -134.439 -DE/DX = 0.0 ! ! D37 D(2,3,4,20) -104.6045 -DE/DX = 0.0 ! ! D38 D(8,3,4,5) -179.267 -DE/DX = 0.0 ! ! D39 D(8,3,4,6) -26.1904 -DE/DX = 0.0 ! ! D40 D(8,3,4,12) 69.0521 -DE/DX = 0.0 ! ! D41 D(8,3,4,18) 45.727 -DE/DX = 0.0 ! ! D42 D(8,3,4,20) 75.5615 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) 89.4483 -DE/DX = 0.0 ! ! D44 D(16,3,4,6) -117.4751 -DE/DX = 0.0 ! ! D45 D(16,3,4,12) -22.2325 -DE/DX = 0.0 ! ! D46 D(16,3,4,18) -45.5576 -DE/DX = 0.0 ! ! D47 D(16,3,4,20) -15.7232 -DE/DX = 0.0 ! ! D48 D(4,3,16,13) -4.0367 -DE/DX = 0.0 ! ! D49 D(3,4,5,1) 0.004 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) 151.1513 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) -106.1614 -DE/DX = 0.0 ! ! D52 D(3,4,5,19) -105.803 -DE/DX = 0.0 ! ! D53 D(3,4,5,22) -133.2166 -DE/DX = 0.0 ! ! D54 D(6,4,5,1) -151.1425 -DE/DX = 0.0 ! ! D55 D(6,4,5,7) 0.0049 -DE/DX = 0.0 ! ! D56 D(6,4,5,11) 102.6922 -DE/DX = 0.0 ! ! D57 D(6,4,5,19) 103.0506 -DE/DX = 0.0 ! ! D58 D(6,4,5,22) 75.637 -DE/DX = 0.0 ! ! D59 D(12,4,5,1) 106.1775 -DE/DX = 0.0 ! ! D60 D(12,4,5,7) -102.6752 -DE/DX = 0.0 ! ! D61 D(12,4,5,11) 0.0121 -DE/DX = 0.0 ! ! D62 D(12,4,5,19) 0.3705 -DE/DX = 0.0 ! ! D63 D(12,4,5,22) -27.0431 -DE/DX = 0.0 ! ! D64 D(18,4,5,1) 105.8303 -DE/DX = 0.0 ! ! D65 D(18,4,5,7) -103.0224 -DE/DX = 0.0 ! ! D66 D(18,4,5,11) -0.335 -DE/DX = 0.0 ! ! D67 D(18,4,5,19) 0.0234 -DE/DX = 0.0 ! ! D68 D(18,4,5,22) -27.3903 -DE/DX = 0.0 ! ! D69 D(20,4,5,1) 133.2257 -DE/DX = 0.0 ! ! D70 D(20,4,5,7) -75.627 -DE/DX = 0.0 ! ! D71 D(20,4,5,11) 27.0604 -DE/DX = 0.0 ! ! D72 D(20,4,5,19) 27.4188 -DE/DX = 0.0 ! ! D73 D(20,4,5,22) 0.0051 -DE/DX = 0.0 ! ! D74 D(3,4,12,13) 49.9144 -DE/DX = 0.0 ! ! D75 D(5,4,12,13) -61.4091 -DE/DX = 0.0 ! ! D76 D(3,4,20,21) -123.1148 -DE/DX = 0.0 ! ! D77 D(3,4,20,22) 112.6148 -DE/DX = 0.0 ! ! D78 D(5,4,20,21) 124.2607 -DE/DX = 0.0 ! ! D79 D(5,4,20,22) -0.0097 -DE/DX = 0.0 ! ! D80 D(18,4,20,21) -82.1826 -DE/DX = 0.0 ! ! D81 D(18,4,20,22) 153.547 -DE/DX = 0.0 ! ! D82 D(1,5,11,10) -49.9294 -DE/DX = 0.0 ! ! D83 D(4,5,11,10) 61.391 -DE/DX = 0.0 ! ! D84 D(1,5,22,20) -112.6386 -DE/DX = 0.0 ! ! D85 D(1,5,22,23) 123.0917 -DE/DX = 0.0 ! ! D86 D(4,5,22,20) -0.0097 -DE/DX = 0.0 ! ! D87 D(4,5,22,23) -124.2795 -DE/DX = 0.0 ! ! D88 D(19,5,22,20) -153.5479 -DE/DX = 0.0 ! ! D89 D(19,5,22,23) 82.1824 -DE/DX = 0.0 ! ! D90 D(4,6,12,20) 110.5393 -DE/DX = 0.0 ! ! D91 D(5,7,11,22) -110.5557 -DE/DX = 0.0 ! ! D92 D(13,10,11,5) -66.0057 -DE/DX = 0.0 ! ! D93 D(13,10,11,7) -71.1594 -DE/DX = 0.0 ! ! D94 D(13,10,11,19) -169.4171 -DE/DX = 0.0 ! ! D95 D(13,10,11,22) 32.8659 -DE/DX = 0.0 ! ! D96 D(14,10,11,5) 57.9503 -DE/DX = 0.0 ! ! D97 D(14,10,11,7) 52.7966 -DE/DX = 0.0 ! ! D98 D(14,10,11,19) -45.4611 -DE/DX = 0.0 ! ! D99 D(14,10,11,22) 156.8219 -DE/DX = 0.0 ! ! D100 D(15,10,11,5) 173.2941 -DE/DX = 0.0 ! ! D101 D(15,10,11,7) 168.1404 -DE/DX = 0.0 ! ! D102 D(15,10,11,19) 69.8827 -DE/DX = 0.0 ! ! D103 D(15,10,11,22) -87.8343 -DE/DX = 0.0 ! ! D104 D(11,10,13,12) 0.0169 -DE/DX = 0.0 ! ! D105 D(11,10,13,16) 124.0928 -DE/DX = 0.0 ! ! D106 D(11,10,13,17) -119.6375 -DE/DX = 0.0 ! ! D107 D(14,10,13,12) -124.0577 -DE/DX = 0.0 ! ! D108 D(14,10,13,16) 0.0182 -DE/DX = 0.0 ! ! D109 D(14,10,13,17) 116.2879 -DE/DX = 0.0 ! ! D110 D(15,10,13,12) 119.674 -DE/DX = 0.0 ! ! D111 D(15,10,13,16) -116.2501 -DE/DX = 0.0 ! ! D112 D(15,10,13,17) 0.0196 -DE/DX = 0.0 ! ! D113 D(11,10,14,1) -42.4266 -DE/DX = 0.0 ! ! D114 D(11,10,14,2) -74.6024 -DE/DX = 0.0 ! ! D115 D(11,10,14,9) -20.8591 -DE/DX = 0.0 ! ! D116 D(13,10,14,1) 83.525 -DE/DX = 0.0 ! ! D117 D(13,10,14,2) 51.3492 -DE/DX = 0.0 ! ! D118 D(13,10,14,9) 105.0925 -DE/DX = 0.0 ! ! D119 D(15,10,14,1) -158.4181 -DE/DX = 0.0 ! ! D120 D(15,10,14,2) 169.4061 -DE/DX = 0.0 ! ! D121 D(15,10,14,9) -136.8506 -DE/DX = 0.0 ! ! D122 D(10,11,22,20) -34.3576 -DE/DX = 0.0 ! ! D123 D(10,11,22,23) 155.3336 -DE/DX = 0.0 ! ! D124 D(19,11,22,20) 168.9674 -DE/DX = 0.0 ! ! D125 D(19,11,22,23) -1.3414 -DE/DX = 0.0 ! ! D126 D(4,12,13,10) 65.9825 -DE/DX = 0.0 ! ! D127 D(4,12,13,16) -57.9759 -DE/DX = 0.0 ! ! D128 D(4,12,13,17) -173.3198 -DE/DX = 0.0 ! ! D129 D(6,12,13,10) 71.1454 -DE/DX = 0.0 ! ! D130 D(6,12,13,16) -52.813 -DE/DX = 0.0 ! ! D131 D(6,12,13,17) -168.157 -DE/DX = 0.0 ! ! D132 D(18,12,13,10) 169.3937 -DE/DX = 0.0 ! ! D133 D(18,12,13,16) 45.4353 -DE/DX = 0.0 ! ! D134 D(18,12,13,17) -69.9086 -DE/DX = 0.0 ! ! D135 D(20,12,13,10) -32.8906 -DE/DX = 0.0 ! ! D136 D(20,12,13,16) -156.849 -DE/DX = 0.0 ! ! D137 D(20,12,13,17) 87.8071 -DE/DX = 0.0 ! ! D138 D(13,12,20,21) -155.331 -DE/DX = 0.0 ! ! D139 D(13,12,20,22) 34.3589 -DE/DX = 0.0 ! ! D140 D(18,12,20,21) 1.3427 -DE/DX = 0.0 ! ! D141 D(18,12,20,22) -168.9674 -DE/DX = 0.0 ! ! D142 D(10,13,16,2) -51.3329 -DE/DX = 0.0 ! ! D143 D(10,13,16,3) -83.4927 -DE/DX = 0.0 ! ! D144 D(10,13,16,8) -105.0421 -DE/DX = 0.0 ! ! D145 D(12,13,16,2) 74.619 -DE/DX = 0.0 ! ! D146 D(12,13,16,3) 42.4592 -DE/DX = 0.0 ! ! D147 D(12,13,16,8) 20.9098 -DE/DX = 0.0 ! ! D148 D(17,13,16,2) -169.3903 -DE/DX = 0.0 ! ! D149 D(17,13,16,3) 158.4499 -DE/DX = 0.0 ! ! D150 D(17,13,16,8) 136.9004 -DE/DX = 0.0 ! ! D151 D(4,20,22,5) 0.0052 -DE/DX = 0.0 ! ! D152 D(4,20,22,7) 19.5298 -DE/DX = 0.0 ! ! D153 D(4,20,22,11) -49.9667 -DE/DX = 0.0 ! ! D154 D(4,20,22,23) 120.3796 -DE/DX = 0.0 ! ! D155 D(6,20,22,5) -19.5138 -DE/DX = 0.0 ! ! D156 D(6,20,22,7) 0.0109 -DE/DX = 0.0 ! ! D157 D(6,20,22,11) -69.4857 -DE/DX = 0.0 ! ! D158 D(6,20,22,23) 100.8606 -DE/DX = 0.0 ! ! D159 D(12,20,22,5) 49.977 -DE/DX = 0.0 ! ! D160 D(12,20,22,7) 69.5017 -DE/DX = 0.0 ! ! D161 D(12,20,22,11) 0.0051 -DE/DX = 0.0 ! ! D162 D(12,20,22,23) 170.3514 -DE/DX = 0.0 ! ! D163 D(21,20,22,5) -120.3706 -DE/DX = 0.0 ! ! D164 D(21,20,22,7) -100.846 -DE/DX = 0.0 ! ! D165 D(21,20,22,11) -170.3426 -DE/DX = 0.0 ! ! D166 D(21,20,22,23) 0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432099 1.131021 -0.233098 2 8 0 2.077594 -0.015441 0.272904 3 6 0 1.418456 -1.148536 -0.245448 4 6 0 0.287762 -0.702346 -1.104022 5 6 0 0.296162 0.707714 -1.096335 6 1 0 -0.074560 -1.337697 -1.915677 7 1 0 -0.058583 1.356145 -1.900966 8 8 0 1.872951 -2.232048 0.084927 9 8 0 1.899539 2.205392 0.108887 10 6 0 -0.960079 0.757076 1.443306 11 6 0 -1.361972 1.361244 0.142214 12 6 0 -1.378393 -1.349661 0.127094 13 6 0 -0.969512 -0.764968 1.434892 14 1 0 0.053259 1.134027 1.750670 15 1 0 -1.684246 1.126823 2.222484 16 1 0 0.038953 -1.157871 1.738321 17 1 0 -1.698530 -1.134286 2.209741 18 1 0 -1.226136 -2.435829 0.017479 19 1 0 -1.196642 2.446655 0.044750 20 6 0 -2.310723 -0.682451 -0.666554 21 1 0 -2.922773 -1.230976 -1.396888 22 6 0 -2.302296 0.714265 -0.658718 23 1 0 -2.907682 1.278292 -1.382773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409637 0.000000 3 C 2.279631 1.409630 0.000000 4 C 2.330075 2.360352 1.488188 0.000000 5 C 1.488193 2.360353 2.330068 1.410106 0.000000 6 H 3.345991 3.342157 2.248231 1.092581 2.234382 7 H 2.248243 3.342187 3.346015 2.234382 1.092584 8 O 3.406717 2.233956 1.220538 2.503280 3.538904 9 O 1.220544 2.233989 3.406733 3.538914 2.503281 10 C 2.944941 3.345755 3.484347 3.189968 2.833788 11 C 2.828550 3.707149 3.765642 2.921152 2.170372 12 C 3.765951 3.707459 2.828711 2.170423 2.921250 13 C 3.484924 3.346170 2.945006 2.833856 3.190271 14 H 2.415894 2.757354 3.325409 3.402429 2.888976 15 H 3.967557 4.388287 4.571073 4.277887 3.887445 16 H 3.326616 2.758378 2.416290 2.889346 3.403210 17 H 4.571642 4.388879 3.967841 3.887538 4.278071 18 H 4.455493 4.103431 2.952985 2.560198 3.666038 19 H 2.952689 4.102998 4.455149 3.665971 2.560168 20 C 4.181540 4.537048 3.781711 2.635127 2.985484 21 H 5.089041 5.410120 4.492091 3.266918 3.769667 22 C 3.781605 4.536940 4.181485 2.985545 2.635058 23 H 4.491897 5.409989 5.089054 3.769813 3.266837 6 7 8 9 10 6 H 0.000000 7 H 2.693930 0.000000 8 O 2.931737 4.533181 0.000000 9 O 4.533145 2.931718 4.437585 0.000000 10 C 4.056474 3.515073 4.336602 3.472133 0.000000 11 C 3.629963 2.423518 4.835262 3.369147 1.489757 12 C 2.423435 3.629919 3.369218 4.835657 2.519076 13 C 3.515007 4.056706 3.471934 4.337370 1.522096 14 H 4.423557 3.660095 4.173301 2.692959 1.124019 15 H 5.078319 4.438267 5.338991 4.298153 1.126166 16 H 3.660181 4.424274 2.692790 4.174731 2.179936 17 H 4.438212 5.078345 4.298302 5.339770 2.170249 18 H 2.503820 4.407117 3.106512 5.596350 3.506909 19 H 4.407229 2.504037 5.595917 3.106229 2.206037 20 C 2.643876 3.278991 4.524279 5.164034 2.889288 21 H 2.897041 3.892413 5.118290 6.109883 3.983870 22 C 3.279223 2.643755 5.163957 4.524167 2.494370 23 H 3.892810 2.896887 6.109917 5.118001 3.471533 11 12 13 14 15 11 C 0.000000 12 C 2.710997 0.000000 13 C 2.519090 1.489761 0.000000 14 H 2.154445 3.294591 2.179898 0.000000 15 H 2.118097 3.258401 2.170258 1.800440 0.000000 16 H 3.294858 2.154462 1.124029 2.291976 2.902354 17 H 3.258160 2.118087 1.126168 2.902542 2.261190 18 H 3.801549 1.102252 2.206058 4.169493 4.214784 19 H 1.102248 3.801556 3.506937 2.489058 2.592728 20 C 2.393935 1.394376 2.494340 3.838095 3.465903 21 H 3.394781 2.172950 3.471508 4.935293 4.493664 22 C 1.394376 2.393927 2.889229 3.395584 2.975486 23 H 2.172944 3.394784 3.983798 4.313519 3.810198 16 17 18 19 20 16 H 0.000000 17 H 1.800455 0.000000 18 H 2.488960 2.592910 0.000000 19 H 4.169831 4.214525 4.882649 0.000000 20 C 3.395647 2.975233 2.172225 3.396827 0.000000 21 H 4.313548 3.809972 2.516084 4.310779 1.099487 22 C 3.838246 3.465506 3.396830 2.172214 1.396763 23 H 4.935461 4.493187 4.310799 2.516059 2.171138 21 22 23 21 H 0.000000 22 C 2.171140 0.000000 23 H 2.509353 1.099488 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 -1.425224 -1.139695 -0.238398 2 8 0 -2.077172 0.000250 0.274013 3 6 0 -1.424876 1.139936 -0.238512 4 6 0 -0.291972 0.704963 -1.099924 5 6 0 -0.292148 -0.705143 -1.099805 6 1 0 0.066288 1.346763 -1.908301 7 1 0 0.066022 -1.347167 -1.908050 8 8 0 -1.885537 2.218990 0.097860 9 8 0 -1.886245 -2.218594 0.098001 10 6 0 0.965459 -0.760809 1.439028 11 6 0 1.370304 -1.355631 0.134550 12 6 0 1.370915 1.355366 0.133980 13 6 0 0.966016 0.761287 1.438784 14 1 0 -0.045530 -1.145308 1.744771 15 1 0 1.692108 -1.130504 2.215918 16 1 0 -0.044591 1.146668 1.744724 17 1 0 1.693204 1.130686 2.215312 18 1 0 1.212281 2.441200 0.030261 19 1 0 1.211263 -2.441449 0.031324 20 6 0 2.306774 0.697874 -0.663614 21 1 0 2.915299 1.253871 -1.391238 22 6 0 2.306493 -0.698889 -0.663275 23 1 0 2.914843 -1.255481 -1.390591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200754 0.8808904 0.6754317 ********************************************************************** 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 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677299 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264530 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205201 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205175 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829375 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 C 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 O 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 C 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 6.263263 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151515 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080729 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080714 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 C 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 O 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 C 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 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897095 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892498 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 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 0.861886 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148974 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859923 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148955 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken atomic charges: 1 1 C 0.322701 2 O -0.264530 3 C 0.322704 4 C -0.205201 5 C -0.205175 6 H 0.170625 7 H 0.170624 8 O -0.263263 9 O -0.263261 10 C -0.151515 11 C -0.080729 12 C -0.080714 13 C -0.151515 14 H 0.107493 15 H 0.102905 16 H 0.107502 17 H 0.102897 18 H 0.138112 19 H 0.138114 20 C -0.148974 21 H 0.140077 22 C -0.148955 23 H 0.140076 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322701 2 O -0.264530 3 C 0.322704 4 C -0.034576 5 C -0.034550 8 O -0.263263 9 O -0.263261 10 C 0.058883 11 C 0.057385 12 C 0.057398 13 C 0.058885 20 C -0.008897 22 C -0.008879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0007 Z= -1.7787 Tot= 5.5638 N-N= 4.705623295549D+02 E-N=-8.432761331311D+02 KE=-4.715049818489D+01 1|1|UNPC-CHWS-LAP79|FTS|RAM1|ZDO|C10H10O3|RR1210|01-Nov-2012|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||exo opt berny||0,1|C,1 .4320988346,1.131020693,-0.2330981937|O,2.0775935491,-0.0154411467,0.2 72904247|C,1.418456131,-1.1485360595,-0.2454481144|C,0.2877619802,-0.7 023459996,-1.1040217441|C,0.2961620677,0.7077135743,-1.0963348115|H,-0 .0745596762,-1.3376969661,-1.9156772489|H,-0.0585825642,1.3561454442,- 1.9009663843|O,1.8729512786,-2.2320482583,0.0849266901|O,1.8995389755, 2.2053921441,0.1088865326|C,-0.9600787676,0.7570758797,1.4433058005|C, -1.3619720295,1.3612438862,0.1422144831|C,-1.3783933879,-1.3496608676, 0.1270935547|C,-0.969511757,-0.7649678549,1.4348920443|H,0.0532588776, 1.1340267779,1.7506698205|H,-1.6842462247,1.1268234115,2.2224836795|H, 0.0389525153,-1.1578714611,1.7383205799|H,-1.6985300466,-1.1342858655, 2.2097407724|H,-1.2261362986,-2.4358288152,0.0174788037|H,-1.196642361 7,2.4466553315,0.0447498419|C,-2.3107225383,-0.6824507861,-0.666554421 |H,-2.9227727296,-1.230975817,-1.3968879626|C,-2.3022955584,0.71426506 85,-0.6587183177|H,-2.9076822692,1.2782916865,-1.382772652||Version=EM 64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=3.915e-009|RMSF=4.734e-006 |Dipole=-2.0743189,0.0161367,-0.6988966|PG=C01 [X(C10H10O3)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 20:32:28 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\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1210exoTSoptberny.chk ------------- exo opt berny ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4320988346,1.131020693,-0.2330981937 O,0,2.0775935491,-0.0154411467,0.272904247 C,0,1.418456131,-1.1485360595,-0.2454481144 C,0,0.2877619802,-0.7023459996,-1.1040217441 C,0,0.2961620677,0.7077135743,-1.0963348115 H,0,-0.0745596762,-1.3376969661,-1.9156772489 H,0,-0.0585825642,1.3561454442,-1.9009663843 O,0,1.8729512786,-2.2320482583,0.0849266901 O,0,1.8995389755,2.2053921441,0.1088865326 C,0,-0.9600787676,0.7570758797,1.4433058005 C,0,-1.3619720295,1.3612438862,0.1422144831 C,0,-1.3783933879,-1.3496608676,0.1270935547 C,0,-0.969511757,-0.7649678549,1.4348920443 H,0,0.0532588776,1.1340267779,1.7506698205 H,0,-1.6842462247,1.1268234115,2.2224836795 H,0,0.0389525153,-1.1578714611,1.7383205799 H,0,-1.6985300466,-1.1342858655,2.2097407724 H,0,-1.2261362986,-2.4358288152,0.0174788037 H,0,-1.1966423617,2.4466553315,0.0447498419 C,0,-2.3107225383,-0.6824507861,-0.666554421 H,0,-2.9227727296,-1.230975817,-1.3968879626 C,0,-2.3022955584,0.7142650685,-0.6587183177 H,0,-2.9076822692,1.2782916865,-1.382772652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4159 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.7574 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7584 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.2205 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.4163 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4101 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.1704 calculate D2E/DX2 analytically ! ! R14 R(4,18) 2.5602 calculate D2E/DX2 analytically ! ! R15 R(4,20) 2.6351 calculate D2E/DX2 analytically ! ! R16 R(5,7) 1.0926 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.1704 calculate D2E/DX2 analytically ! ! R18 R(5,19) 2.5602 calculate D2E/DX2 analytically ! ! R19 R(5,22) 2.6351 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.4234 calculate D2E/DX2 analytically ! ! R21 R(6,20) 2.6439 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.4235 calculate D2E/DX2 analytically ! ! R23 R(7,22) 2.6438 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.6928 calculate D2E/DX2 analytically ! ! R25 R(9,14) 2.693 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.4898 calculate D2E/DX2 analytically ! ! R27 R(10,13) 1.5221 calculate D2E/DX2 analytically ! ! R28 R(10,14) 1.124 calculate D2E/DX2 analytically ! ! R29 R(10,15) 1.1262 calculate D2E/DX2 analytically ! ! R30 R(11,19) 1.1022 calculate D2E/DX2 analytically ! ! R31 R(11,22) 1.3944 calculate D2E/DX2 analytically ! ! R32 R(12,13) 1.4898 calculate D2E/DX2 analytically ! ! R33 R(12,18) 1.1023 calculate D2E/DX2 analytically ! ! R34 R(12,20) 1.3944 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.124 calculate D2E/DX2 analytically ! ! R36 R(13,17) 1.1262 calculate D2E/DX2 analytically ! ! R37 R(20,21) 1.0995 calculate D2E/DX2 analytically ! ! R38 R(20,22) 1.3968 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0507 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.1009 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 134.8482 calculate D2E/DX2 analytically ! ! A4 A(5,1,14) 92.3506 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 107.9168 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 100.9009 calculate D2E/DX2 analytically ! ! A7 A(3,2,14) 100.8874 calculate D2E/DX2 analytically ! ! A8 A(14,2,16) 49.1059 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.0513 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 116.0992 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 134.8493 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 92.3522 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.9861 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 120.4106 calculate D2E/DX2 analytically ! ! A15 A(3,4,12) 99.5896 calculate D2E/DX2 analytically ! ! A16 A(3,4,18) 89.6301 calculate D2E/DX2 analytically ! ! A17 A(3,4,20) 130.9728 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 125.9812 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 107.4405 calculate D2E/DX2 analytically ! ! A20 A(5,4,18) 132.7033 calculate D2E/DX2 analytically ! ! A21 A(5,4,20) 89.8521 calculate D2E/DX2 analytically ! ! A22 A(6,4,18) 74.6681 calculate D2E/DX2 analytically ! ! A23 A(18,4,20) 49.4049 calculate D2E/DX2 analytically ! ! A24 A(1,5,4) 106.9863 calculate D2E/DX2 analytically ! ! A25 A(1,5,7) 120.411 calculate D2E/DX2 analytically ! ! A26 A(1,5,11) 99.5834 calculate D2E/DX2 analytically ! ! A27 A(1,5,19) 89.618 calculate D2E/DX2 analytically ! ! A28 A(1,5,22) 130.9695 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 125.981 calculate D2E/DX2 analytically ! ! A30 A(4,5,11) 107.4374 calculate D2E/DX2 analytically ! ! A31 A(4,5,19) 132.7003 calculate D2E/DX2 analytically ! ! A32 A(4,5,22) 89.8577 calculate D2E/DX2 analytically ! ! A33 A(7,5,19) 74.6811 calculate D2E/DX2 analytically ! ! A34 A(19,5,22) 49.4057 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 113.5178 calculate D2E/DX2 analytically ! ! A36 A(11,10,14) 110.2443 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 107.3159 calculate D2E/DX2 analytically ! ! A38 A(13,10,14) 110.026 calculate D2E/DX2 analytically ! ! A39 A(13,10,15) 109.1567 calculate D2E/DX2 analytically ! ! A40 A(14,10,15) 106.285 calculate D2E/DX2 analytically ! ! A41 A(5,11,10) 99.798 calculate D2E/DX2 analytically ! ! A42 A(7,11,10) 126.1825 calculate D2E/DX2 analytically ! ! A43 A(7,11,19) 81.1909 calculate D2E/DX2 analytically ! ! A44 A(10,11,19) 115.8563 calculate D2E/DX2 analytically ! ! A45 A(10,11,22) 119.697 calculate D2E/DX2 analytically ! ! A46 A(19,11,22) 120.4818 calculate D2E/DX2 analytically ! ! A47 A(4,12,13) 99.7991 calculate D2E/DX2 analytically ! ! A48 A(6,12,13) 126.183 calculate D2E/DX2 analytically ! ! A49 A(6,12,18) 81.1831 calculate D2E/DX2 analytically ! ! A50 A(13,12,18) 115.8576 calculate D2E/DX2 analytically ! ! A51 A(13,12,20) 119.6943 calculate D2E/DX2 analytically ! ! A52 A(18,12,20) 120.4826 calculate D2E/DX2 analytically ! ! A53 A(10,13,12) 113.5166 calculate D2E/DX2 analytically ! ! A54 A(10,13,16) 110.0283 calculate D2E/DX2 analytically ! ! A55 A(10,13,17) 109.1559 calculate D2E/DX2 analytically ! ! A56 A(12,13,16) 110.2446 calculate D2E/DX2 analytically ! ! A57 A(12,13,17) 107.3148 calculate D2E/DX2 analytically ! ! A58 A(16,13,17) 106.2854 calculate D2E/DX2 analytically ! ! A59 A(1,14,10) 106.8328 calculate D2E/DX2 analytically ! ! A60 A(2,14,9) 48.3771 calculate D2E/DX2 analytically ! ! A61 A(2,14,10) 112.0559 calculate D2E/DX2 analytically ! ! A62 A(9,14,10) 125.7884 calculate D2E/DX2 analytically ! ! A63 A(2,16,8) 48.3676 calculate D2E/DX2 analytically ! ! A64 A(2,16,13) 112.0182 calculate D2E/DX2 analytically ! ! A65 A(3,16,13) 106.8127 calculate D2E/DX2 analytically ! ! A66 A(8,16,13) 125.7848 calculate D2E/DX2 analytically ! ! A67 A(4,20,21) 115.7781 calculate D2E/DX2 analytically ! ! A68 A(4,20,22) 90.1451 calculate D2E/DX2 analytically ! ! A69 A(6,20,21) 91.9112 calculate D2E/DX2 analytically ! ! A70 A(6,20,22) 104.204 calculate D2E/DX2 analytically ! ! A71 A(12,20,21) 120.7681 calculate D2E/DX2 analytically ! ! A72 A(12,20,22) 118.1159 calculate D2E/DX2 analytically ! ! A73 A(21,20,22) 120.3951 calculate D2E/DX2 analytically ! ! A74 A(5,22,20) 90.145 calculate D2E/DX2 analytically ! ! A75 A(5,22,23) 115.777 calculate D2E/DX2 analytically ! ! A76 A(7,22,20) 104.1976 calculate D2E/DX2 analytically ! ! A77 A(7,22,23) 91.9088 calculate D2E/DX2 analytically ! ! A78 A(11,22,20) 118.1166 calculate D2E/DX2 analytically ! ! A79 A(11,22,23) 120.7675 calculate D2E/DX2 analytically ! ! A80 A(20,22,23) 120.3949 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.9283 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,16) -62.0171 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -178.9388 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,16) 118.1158 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.5737 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -153.6509 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 111.1014 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,19) 134.4239 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,22) 104.6042 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,4) 179.258 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,7) 26.1808 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,11) -69.0669 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,19) -45.7444 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,22) -75.5641 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,4) -89.4207 calculate D2E/DX2 analytically ! ! D16 D(14,1,5,7) 117.5021 calculate D2E/DX2 analytically ! ! D17 D(14,1,5,11) 22.2545 calculate D2E/DX2 analytically ! ! D18 D(14,1,5,19) 45.5769 calculate D2E/DX2 analytically ! ! D19 D(14,1,5,22) 15.7572 calculate D2E/DX2 analytically ! ! D20 D(5,1,14,10) 3.9963 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) -0.9258 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,8) 178.9431 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 62.0368 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,8) -118.0943 calculate D2E/DX2 analytically ! ! D25 D(3,2,14,9) -137.5497 calculate D2E/DX2 analytically ! ! D26 D(3,2,14,10) -18.5988 calculate D2E/DX2 analytically ! ! D27 D(16,2,14,9) -172.7199 calculate D2E/DX2 analytically ! ! D28 D(16,2,14,10) -53.769 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,8) 137.5494 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,13) 18.5732 calculate D2E/DX2 analytically ! ! D31 D(14,2,16,8) 172.7359 calculate D2E/DX2 analytically ! ! D32 D(14,2,16,13) 53.7597 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.567 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,6) 153.6436 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,12) -111.1139 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,18) -134.439 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,20) -104.6045 calculate D2E/DX2 analytically ! ! D38 D(8,3,4,5) -179.267 calculate D2E/DX2 analytically ! ! D39 D(8,3,4,6) -26.1904 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,12) 69.0521 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,18) 45.727 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,20) 75.5615 calculate D2E/DX2 analytically ! ! D43 D(16,3,4,5) 89.4483 calculate D2E/DX2 analytically ! ! D44 D(16,3,4,6) -117.4751 calculate D2E/DX2 analytically ! ! D45 D(16,3,4,12) -22.2325 calculate D2E/DX2 analytically ! ! D46 D(16,3,4,18) -45.5576 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,20) -15.7232 calculate D2E/DX2 analytically ! ! D48 D(4,3,16,13) -4.0367 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,1) 0.004 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,7) 151.1513 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) -106.1614 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,19) -105.803 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,22) -133.2166 calculate D2E/DX2 analytically ! ! D54 D(6,4,5,1) -151.1425 calculate D2E/DX2 analytically ! ! D55 D(6,4,5,7) 0.0049 calculate D2E/DX2 analytically ! ! D56 D(6,4,5,11) 102.6922 calculate D2E/DX2 analytically ! ! D57 D(6,4,5,19) 103.0506 calculate D2E/DX2 analytically ! ! D58 D(6,4,5,22) 75.637 calculate D2E/DX2 analytically ! ! D59 D(12,4,5,1) 106.1775 calculate D2E/DX2 analytically ! ! D60 D(12,4,5,7) -102.6752 calculate D2E/DX2 analytically ! ! D61 D(12,4,5,11) 0.0121 calculate D2E/DX2 analytically ! ! D62 D(12,4,5,19) 0.3705 calculate D2E/DX2 analytically ! ! D63 D(12,4,5,22) -27.0431 calculate D2E/DX2 analytically ! ! D64 D(18,4,5,1) 105.8303 calculate D2E/DX2 analytically ! ! D65 D(18,4,5,7) -103.0224 calculate D2E/DX2 analytically ! ! D66 D(18,4,5,11) -0.335 calculate D2E/DX2 analytically ! ! D67 D(18,4,5,19) 0.0234 calculate D2E/DX2 analytically ! ! D68 D(18,4,5,22) -27.3903 calculate D2E/DX2 analytically ! ! D69 D(20,4,5,1) 133.2257 calculate D2E/DX2 analytically ! ! D70 D(20,4,5,7) -75.627 calculate D2E/DX2 analytically ! ! D71 D(20,4,5,11) 27.0604 calculate D2E/DX2 analytically ! ! D72 D(20,4,5,19) 27.4188 calculate D2E/DX2 analytically ! ! D73 D(20,4,5,22) 0.0051 calculate D2E/DX2 analytically ! ! D74 D(3,4,12,13) 49.9144 calculate D2E/DX2 analytically ! ! D75 D(5,4,12,13) -61.4091 calculate D2E/DX2 analytically ! ! D76 D(3,4,20,21) -123.1148 calculate D2E/DX2 analytically ! ! D77 D(3,4,20,22) 112.6148 calculate D2E/DX2 analytically ! ! D78 D(5,4,20,21) 124.2607 calculate D2E/DX2 analytically ! ! D79 D(5,4,20,22) -0.0097 calculate D2E/DX2 analytically ! ! D80 D(18,4,20,21) -82.1826 calculate D2E/DX2 analytically ! ! D81 D(18,4,20,22) 153.547 calculate D2E/DX2 analytically ! ! D82 D(1,5,11,10) -49.9294 calculate D2E/DX2 analytically ! ! D83 D(4,5,11,10) 61.391 calculate D2E/DX2 analytically ! ! D84 D(1,5,22,20) -112.6386 calculate D2E/DX2 analytically ! ! D85 D(1,5,22,23) 123.0917 calculate D2E/DX2 analytically ! ! D86 D(4,5,22,20) -0.0097 calculate D2E/DX2 analytically ! ! D87 D(4,5,22,23) -124.2795 calculate D2E/DX2 analytically ! ! D88 D(19,5,22,20) -153.5479 calculate D2E/DX2 analytically ! ! D89 D(19,5,22,23) 82.1824 calculate D2E/DX2 analytically ! ! D90 D(4,6,12,20) 110.5393 calculate D2E/DX2 analytically ! ! D91 D(5,7,11,22) -110.5557 calculate D2E/DX2 analytically ! ! D92 D(13,10,11,5) -66.0057 calculate D2E/DX2 analytically ! ! D93 D(13,10,11,7) -71.1594 calculate D2E/DX2 analytically ! ! D94 D(13,10,11,19) -169.4171 calculate D2E/DX2 analytically ! ! D95 D(13,10,11,22) 32.8659 calculate D2E/DX2 analytically ! ! D96 D(14,10,11,5) 57.9503 calculate D2E/DX2 analytically ! ! D97 D(14,10,11,7) 52.7966 calculate D2E/DX2 analytically ! ! D98 D(14,10,11,19) -45.4611 calculate D2E/DX2 analytically ! ! D99 D(14,10,11,22) 156.8219 calculate D2E/DX2 analytically ! ! D100 D(15,10,11,5) 173.2941 calculate D2E/DX2 analytically ! ! D101 D(15,10,11,7) 168.1404 calculate D2E/DX2 analytically ! ! D102 D(15,10,11,19) 69.8827 calculate D2E/DX2 analytically ! ! D103 D(15,10,11,22) -87.8343 calculate D2E/DX2 analytically ! ! D104 D(11,10,13,12) 0.0169 calculate D2E/DX2 analytically ! ! D105 D(11,10,13,16) 124.0928 calculate D2E/DX2 analytically ! ! D106 D(11,10,13,17) -119.6375 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,12) -124.0577 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,16) 0.0182 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,17) 116.2879 calculate D2E/DX2 analytically ! ! D110 D(15,10,13,12) 119.674 calculate D2E/DX2 analytically ! ! D111 D(15,10,13,16) -116.2501 calculate D2E/DX2 analytically ! ! D112 D(15,10,13,17) 0.0196 calculate D2E/DX2 analytically ! ! D113 D(11,10,14,1) -42.4266 calculate D2E/DX2 analytically ! ! D114 D(11,10,14,2) -74.6024 calculate D2E/DX2 analytically ! ! D115 D(11,10,14,9) -20.8591 calculate D2E/DX2 analytically ! ! D116 D(13,10,14,1) 83.525 calculate D2E/DX2 analytically ! ! D117 D(13,10,14,2) 51.3492 calculate D2E/DX2 analytically ! ! D118 D(13,10,14,9) 105.0925 calculate D2E/DX2 analytically ! ! D119 D(15,10,14,1) -158.4181 calculate D2E/DX2 analytically ! ! D120 D(15,10,14,2) 169.4061 calculate D2E/DX2 analytically ! ! D121 D(15,10,14,9) -136.8506 calculate D2E/DX2 analytically ! ! D122 D(10,11,22,20) -34.3576 calculate D2E/DX2 analytically ! ! D123 D(10,11,22,23) 155.3336 calculate D2E/DX2 analytically ! ! D124 D(19,11,22,20) 168.9674 calculate D2E/DX2 analytically ! ! D125 D(19,11,22,23) -1.3414 calculate D2E/DX2 analytically ! ! D126 D(4,12,13,10) 65.9825 calculate D2E/DX2 analytically ! ! D127 D(4,12,13,16) -57.9759 calculate D2E/DX2 analytically ! ! D128 D(4,12,13,17) -173.3198 calculate D2E/DX2 analytically ! ! D129 D(6,12,13,10) 71.1454 calculate D2E/DX2 analytically ! ! D130 D(6,12,13,16) -52.813 calculate D2E/DX2 analytically ! ! D131 D(6,12,13,17) -168.157 calculate D2E/DX2 analytically ! ! D132 D(18,12,13,10) 169.3937 calculate D2E/DX2 analytically ! ! D133 D(18,12,13,16) 45.4353 calculate D2E/DX2 analytically ! ! D134 D(18,12,13,17) -69.9086 calculate D2E/DX2 analytically ! ! D135 D(20,12,13,10) -32.8906 calculate D2E/DX2 analytically ! ! D136 D(20,12,13,16) -156.849 calculate D2E/DX2 analytically ! ! D137 D(20,12,13,17) 87.8071 calculate D2E/DX2 analytically ! ! D138 D(13,12,20,21) -155.331 calculate D2E/DX2 analytically ! ! D139 D(13,12,20,22) 34.3589 calculate D2E/DX2 analytically ! ! D140 D(18,12,20,21) 1.3427 calculate D2E/DX2 analytically ! ! D141 D(18,12,20,22) -168.9674 calculate D2E/DX2 analytically ! ! D142 D(10,13,16,2) -51.3329 calculate D2E/DX2 analytically ! ! D143 D(10,13,16,3) -83.4927 calculate D2E/DX2 analytically ! ! D144 D(10,13,16,8) -105.0421 calculate D2E/DX2 analytically ! ! D145 D(12,13,16,2) 74.619 calculate D2E/DX2 analytically ! ! D146 D(12,13,16,3) 42.4592 calculate D2E/DX2 analytically ! ! D147 D(12,13,16,8) 20.9098 calculate D2E/DX2 analytically ! ! D148 D(17,13,16,2) -169.3903 calculate D2E/DX2 analytically ! ! D149 D(17,13,16,3) 158.4499 calculate D2E/DX2 analytically ! ! D150 D(17,13,16,8) 136.9004 calculate D2E/DX2 analytically ! ! D151 D(4,20,22,5) 0.0052 calculate D2E/DX2 analytically ! ! D152 D(4,20,22,7) 19.5298 calculate D2E/DX2 analytically ! ! D153 D(4,20,22,11) -49.9667 calculate D2E/DX2 analytically ! ! D154 D(4,20,22,23) 120.3796 calculate D2E/DX2 analytically ! ! D155 D(6,20,22,5) -19.5138 calculate D2E/DX2 analytically ! ! D156 D(6,20,22,7) 0.0109 calculate D2E/DX2 analytically ! ! D157 D(6,20,22,11) -69.4857 calculate D2E/DX2 analytically ! ! D158 D(6,20,22,23) 100.8606 calculate D2E/DX2 analytically ! ! D159 D(12,20,22,5) 49.977 calculate D2E/DX2 analytically ! ! D160 D(12,20,22,7) 69.5017 calculate D2E/DX2 analytically ! ! D161 D(12,20,22,11) 0.0051 calculate D2E/DX2 analytically ! ! D162 D(12,20,22,23) 170.3514 calculate D2E/DX2 analytically ! ! D163 D(21,20,22,5) -120.3706 calculate D2E/DX2 analytically ! ! D164 D(21,20,22,7) -100.846 calculate D2E/DX2 analytically ! ! D165 D(21,20,22,11) -170.3426 calculate D2E/DX2 analytically ! ! D166 D(21,20,22,23) 0.0037 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 1.432099 1.131021 -0.233098 2 8 0 2.077594 -0.015441 0.272904 3 6 0 1.418456 -1.148536 -0.245448 4 6 0 0.287762 -0.702346 -1.104022 5 6 0 0.296162 0.707714 -1.096335 6 1 0 -0.074560 -1.337697 -1.915677 7 1 0 -0.058583 1.356145 -1.900966 8 8 0 1.872951 -2.232048 0.084927 9 8 0 1.899539 2.205392 0.108887 10 6 0 -0.960079 0.757076 1.443306 11 6 0 -1.361972 1.361244 0.142214 12 6 0 -1.378393 -1.349661 0.127094 13 6 0 -0.969512 -0.764968 1.434892 14 1 0 0.053259 1.134027 1.750670 15 1 0 -1.684246 1.126823 2.222484 16 1 0 0.038953 -1.157871 1.738321 17 1 0 -1.698530 -1.134286 2.209741 18 1 0 -1.226136 -2.435829 0.017479 19 1 0 -1.196642 2.446655 0.044750 20 6 0 -2.310723 -0.682451 -0.666554 21 1 0 -2.922773 -1.230976 -1.396888 22 6 0 -2.302296 0.714265 -0.658718 23 1 0 -2.907682 1.278292 -1.382773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409637 0.000000 3 C 2.279631 1.409630 0.000000 4 C 2.330075 2.360352 1.488188 0.000000 5 C 1.488193 2.360353 2.330068 1.410106 0.000000 6 H 3.345991 3.342157 2.248231 1.092581 2.234382 7 H 2.248243 3.342187 3.346015 2.234382 1.092584 8 O 3.406717 2.233956 1.220538 2.503280 3.538904 9 O 1.220544 2.233989 3.406733 3.538914 2.503281 10 C 2.944941 3.345755 3.484347 3.189968 2.833788 11 C 2.828550 3.707149 3.765642 2.921152 2.170372 12 C 3.765951 3.707459 2.828711 2.170423 2.921250 13 C 3.484924 3.346170 2.945006 2.833856 3.190271 14 H 2.415894 2.757354 3.325409 3.402429 2.888976 15 H 3.967557 4.388287 4.571073 4.277887 3.887445 16 H 3.326616 2.758378 2.416290 2.889346 3.403210 17 H 4.571642 4.388879 3.967841 3.887538 4.278071 18 H 4.455493 4.103431 2.952985 2.560198 3.666038 19 H 2.952689 4.102998 4.455149 3.665971 2.560168 20 C 4.181540 4.537048 3.781711 2.635127 2.985484 21 H 5.089041 5.410120 4.492091 3.266918 3.769667 22 C 3.781605 4.536940 4.181485 2.985545 2.635058 23 H 4.491897 5.409989 5.089054 3.769813 3.266837 6 7 8 9 10 6 H 0.000000 7 H 2.693930 0.000000 8 O 2.931737 4.533181 0.000000 9 O 4.533145 2.931718 4.437585 0.000000 10 C 4.056474 3.515073 4.336602 3.472133 0.000000 11 C 3.629963 2.423518 4.835262 3.369147 1.489757 12 C 2.423435 3.629919 3.369218 4.835657 2.519076 13 C 3.515007 4.056706 3.471934 4.337370 1.522096 14 H 4.423557 3.660095 4.173301 2.692959 1.124019 15 H 5.078319 4.438267 5.338991 4.298153 1.126166 16 H 3.660181 4.424274 2.692790 4.174731 2.179936 17 H 4.438212 5.078345 4.298302 5.339770 2.170249 18 H 2.503820 4.407117 3.106512 5.596350 3.506909 19 H 4.407229 2.504037 5.595917 3.106229 2.206037 20 C 2.643876 3.278991 4.524279 5.164034 2.889288 21 H 2.897041 3.892413 5.118290 6.109883 3.983870 22 C 3.279223 2.643755 5.163957 4.524167 2.494370 23 H 3.892810 2.896887 6.109917 5.118001 3.471533 11 12 13 14 15 11 C 0.000000 12 C 2.710997 0.000000 13 C 2.519090 1.489761 0.000000 14 H 2.154445 3.294591 2.179898 0.000000 15 H 2.118097 3.258401 2.170258 1.800440 0.000000 16 H 3.294858 2.154462 1.124029 2.291976 2.902354 17 H 3.258160 2.118087 1.126168 2.902542 2.261190 18 H 3.801549 1.102252 2.206058 4.169493 4.214784 19 H 1.102248 3.801556 3.506937 2.489058 2.592728 20 C 2.393935 1.394376 2.494340 3.838095 3.465903 21 H 3.394781 2.172950 3.471508 4.935293 4.493664 22 C 1.394376 2.393927 2.889229 3.395584 2.975486 23 H 2.172944 3.394784 3.983798 4.313519 3.810198 16 17 18 19 20 16 H 0.000000 17 H 1.800455 0.000000 18 H 2.488960 2.592910 0.000000 19 H 4.169831 4.214525 4.882649 0.000000 20 C 3.395647 2.975233 2.172225 3.396827 0.000000 21 H 4.313548 3.809972 2.516084 4.310779 1.099487 22 C 3.838246 3.465506 3.396830 2.172214 1.396763 23 H 4.935461 4.493187 4.310799 2.516059 2.171138 21 22 23 21 H 0.000000 22 C 2.171140 0.000000 23 H 2.509353 1.099488 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 -1.425224 -1.139695 -0.238398 2 8 0 -2.077172 0.000250 0.274013 3 6 0 -1.424876 1.139936 -0.238512 4 6 0 -0.291972 0.704963 -1.099924 5 6 0 -0.292148 -0.705143 -1.099805 6 1 0 0.066288 1.346763 -1.908301 7 1 0 0.066022 -1.347167 -1.908050 8 8 0 -1.885537 2.218990 0.097860 9 8 0 -1.886245 -2.218594 0.098001 10 6 0 0.965459 -0.760809 1.439028 11 6 0 1.370304 -1.355631 0.134550 12 6 0 1.370915 1.355366 0.133980 13 6 0 0.966016 0.761287 1.438784 14 1 0 -0.045530 -1.145308 1.744771 15 1 0 1.692108 -1.130504 2.215918 16 1 0 -0.044591 1.146668 1.744724 17 1 0 1.693204 1.130686 2.215312 18 1 0 1.212281 2.441200 0.030261 19 1 0 1.211263 -2.441449 0.031324 20 6 0 2.306774 0.697874 -0.663614 21 1 0 2.915299 1.253871 -1.391238 22 6 0 2.306493 -0.698889 -0.663275 23 1 0 2.914843 -1.255481 -1.390591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200754 0.8808904 0.6754317 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 470.5623295549 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\rr1210\Thirdyearlabs\ComputationalPhysical\Diels-Alder\rr1210exoTSoptberny.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) = -0.504198462539E-01 A.U. after 2 cycles Convg = 0.3763D-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=1.37D-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=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.82D-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 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677299 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264530 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205201 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205175 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829375 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 C 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 O 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 C 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 6.263263 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263261 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151515 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080729 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080714 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 C 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 O 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 C 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 4.151515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892507 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897095 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892498 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 C 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 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 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 0.861886 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148974 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859923 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.148955 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken atomic charges: 1 1 C 0.322701 2 O -0.264530 3 C 0.322704 4 C -0.205201 5 C -0.205175 6 H 0.170625 7 H 0.170624 8 O -0.263263 9 O -0.263261 10 C -0.151515 11 C -0.080729 12 C -0.080714 13 C -0.151515 14 H 0.107493 15 H 0.102905 16 H 0.107502 17 H 0.102897 18 H 0.138112 19 H 0.138114 20 C -0.148974 21 H 0.140077 22 C -0.148955 23 H 0.140076 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322701 2 O -0.264530 3 C 0.322704 4 C -0.034576 5 C -0.034550 8 O -0.263263 9 O -0.263261 10 C 0.058883 11 C 0.057385 12 C 0.057398 13 C 0.058885 20 C -0.008897 22 C -0.008879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154984 2 O -0.819587 3 C 1.154980 4 C -0.136099 5 C -0.136028 6 H 0.094456 7 H 0.094455 8 O -0.718145 9 O -0.718156 10 C -0.063181 11 C -0.119505 12 C -0.119420 13 C -0.063170 14 H 0.057109 15 H 0.058149 16 H 0.057121 17 H 0.058137 18 H 0.098363 19 H 0.098370 20 C -0.157116 21 H 0.140654 22 C -0.157042 23 H 0.140651 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154984 2 O -0.819587 3 C 1.154980 4 C -0.041643 5 C -0.041572 6 H 0.000000 7 H 0.000000 8 O -0.718145 9 O -0.718156 10 C 0.052077 11 C -0.021135 12 C -0.021057 13 C 0.052088 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C -0.016462 21 H 0.000000 22 C -0.016391 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0007 Z= -1.7787 Tot= 5.5638 N-N= 4.705623295549D+02 E-N=-8.432761331423D+02 KE=-4.715049818471D+01 Exact polarizability: 112.807 0.003 122.738 -7.070 -0.003 70.265 Approx polarizability: 87.612 0.005 117.868 -8.108 -0.005 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 --- -812.1657 -1.3932 -1.1206 -0.0047 0.3175 1.0003 Low frequencies --- 2.5428 60.8779 123.8812 ****** 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 -- -812.1657 60.8779 123.8812 Red. masses -- 7.0437 4.4895 7.1645 Frc consts -- 2.7374 0.0098 0.0648 IR Inten -- 96.9007 0.5531 0.0412 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 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 4 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 5 6 0.25 -0.13 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 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 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 11 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 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 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 15 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 16 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 17 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 18 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 19 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 20 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 21 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 22 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 23 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 4 5 6 A A A Frequencies -- 139.2384 167.5265 218.9560 Red. masses -- 8.3675 14.3992 4.4380 Frc consts -- 0.0956 0.2381 0.1254 IR Inten -- 4.1493 0.3665 0.2173 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 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 3 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 4 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 5 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 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 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 11 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 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 1 -0.24 -0.01 -0.05 -0.10 0.00 0.01 0.22 -0.20 0.16 15 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 16 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 17 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 18 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 19 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 20 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 21 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 22 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 23 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 7 8 9 A A A Frequencies -- 234.7769 257.9112 359.4706 Red. masses -- 3.8326 1.9103 3.0032 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3497 0.1315 2.8084 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 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 3 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 4 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 5 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 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 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 11 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 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 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 15 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 16 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 17 1 -0.23 -0.01 -0.05 -0.40 0.21 0.14 0.33 0.01 -0.12 18 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 19 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 20 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 21 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 22 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 23 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 10 11 12 A A A Frequencies -- 390.6356 446.6104 500.8277 Red. masses -- 11.0335 7.0436 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5831 0.0296 0.0484 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 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 0.01 -0.02 0.04 4 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 0.01 0.04 5 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 0.01 -0.04 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 0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 -0.02 11 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 -0.08 0.03 -0.07 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 1 0.06 -0.01 0.05 0.05 0.03 -0.05 0.08 -0.04 0.11 15 1 0.10 0.01 -0.08 0.04 0.14 0.04 0.17 0.01 -0.16 16 1 0.06 0.01 0.05 -0.05 0.03 0.05 -0.08 -0.04 -0.11 17 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 -0.17 0.01 0.16 18 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 0.10 0.03 0.08 19 1 -0.12 0.03 -0.10 0.02 0.01 0.05 -0.10 0.03 -0.08 20 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 -0.02 -0.13 21 1 0.15 0.00 0.13 0.14 0.04 0.18 -0.42 -0.06 -0.40 22 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 -0.02 0.13 23 1 0.15 0.00 0.13 -0.14 0.04 -0.18 0.42 -0.06 0.40 13 14 15 A A A Frequencies -- 554.9220 581.9317 601.5129 Red. masses -- 6.2301 5.5740 5.5636 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4567 0.4705 1.3392 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 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 3 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 4 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 -0.04 0.01 -0.04 5 6 -0.19 -0.14 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 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 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 11 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.03 0.31 0.04 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 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 15 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 -0.22 -0.13 0.24 16 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 17 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 18 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 19 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 20 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 21 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 22 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 23 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 16 17 18 A A A Frequencies -- 674.2482 698.0940 734.5435 Red. masses -- 6.7831 12.1765 6.0658 Frc consts -- 1.8169 3.4962 1.9283 IR Inten -- 9.2673 0.8751 4.8195 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 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 3 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 4 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 5 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 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 0.38 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 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 11 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 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 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 16 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 17 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 18 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 19 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 20 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 21 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 22 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 23 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 19 20 21 A A A Frequencies -- 771.5550 802.3439 819.7981 Red. masses -- 5.8261 1.1455 1.2139 Frc consts -- 2.0435 0.4345 0.4807 IR Inten -- 7.5749 72.0946 0.3763 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 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 4 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 5 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 6 1 -0.24 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 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 11 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 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 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 15 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 16 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 17 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 18 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 19 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 20 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 21 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 22 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 23 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 22 23 24 A A A Frequencies -- 877.5881 891.9385 971.0876 Red. masses -- 1.5091 1.1532 1.4854 Frc consts -- 0.6848 0.5405 0.8253 IR Inten -- 1.2854 13.6365 1.0198 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 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 4 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 5 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 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 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 11 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 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 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 15 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 16 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 17 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 18 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 19 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 20 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 21 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 22 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 23 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 25 26 27 A A A Frequencies -- 976.7629 984.8527 996.8622 Red. masses -- 1.3221 1.4602 2.0537 Frc consts -- 0.7432 0.8345 1.2024 IR Inten -- 0.0541 2.7310 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 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 4 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 5 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 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 0.29 -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 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 11 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 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 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 15 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 16 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 17 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 18 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 19 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 20 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 21 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 22 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 23 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 28 29 30 A A A Frequencies -- 1059.1609 1063.8422 1068.9922 Red. masses -- 1.6384 2.0733 2.1181 Frc consts -- 1.0829 1.3825 1.4261 IR Inten -- 0.0546 1.9148 19.0403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 2 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 3 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 4 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 5 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 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 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 11 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 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 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 15 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 16 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 17 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 18 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 19 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 20 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 21 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 22 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 23 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 31 32 33 A A A Frequencies -- 1095.9904 1099.5849 1101.8454 Red. masses -- 1.1734 5.1397 1.6994 Frc consts -- 0.8304 3.6614 1.2156 IR Inten -- 3.2105 2.8619 9.3823 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 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 3 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 4 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 5 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 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 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 11 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 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 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 15 1 -0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 16 1 0.02 0.03 -0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 17 1 -0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 18 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 19 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 20 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 21 1 0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.15 0.36 0.20 22 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 23 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 34 35 36 A A A Frequencies -- 1160.6173 1167.4998 1182.3593 Red. masses -- 1.1603 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3474 3.2321 0.6748 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 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 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 11 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 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 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 15 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 16 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 17 1 0.09 0.38 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 18 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 19 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 20 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 21 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 22 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 23 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 37 38 39 A A A Frequencies -- 1198.7025 1203.0894 1208.2678 Red. masses -- 1.4785 1.5012 2.0253 Frc consts -- 1.2517 1.2803 1.7421 IR Inten -- 92.1910 0.8586 162.5297 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 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 3 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 4 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 5 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 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 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 11 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -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 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 15 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 16 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 17 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 18 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 19 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 20 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 21 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 22 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 23 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 40 41 42 A A A Frequencies -- 1242.7540 1304.0015 1335.8932 Red. masses -- 1.1072 2.6345 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2024 0.0540 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 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 5 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 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 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 11 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 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 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 15 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 16 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 17 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 18 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 19 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 20 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 21 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 22 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 23 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5453 1401.5665 1409.4020 Red. masses -- 8.1501 1.1167 3.5030 Frc consts -- 9.2984 1.2924 4.0997 IR Inten -- 220.4103 5.3873 1.5273 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 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 -0.02 0.09 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 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 11 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 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 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 15 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 16 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 17 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.18 18 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 19 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 20 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 21 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 22 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 23 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 46 47 48 A A A Frequencies -- 1415.2206 1442.4076 1470.7446 Red. masses -- 1.1210 2.2875 6.0534 Frc consts -- 1.3228 2.8041 7.7148 IR Inten -- 3.2443 2.8734 95.6563 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 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 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 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 11 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 12 6 0.00 -0.01 0.00 -0.02 -0.07 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 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 15 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 16 1 0.23 0.23 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 17 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 18 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 19 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 20 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 21 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 22 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 23 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 49 50 51 A A A Frequencies -- 1544.1376 1665.6971 1691.7692 Red. masses -- 4.5785 9.5867 8.3910 Frc consts -- 6.4320 15.6715 14.1496 IR Inten -- 1.9072 14.3346 17.1324 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 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 4 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 5 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 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 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 11 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 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 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 15 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 16 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 17 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 18 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 19 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 20 6 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 21 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 22 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 23 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 52 53 54 A A A Frequencies -- 2098.6182 2175.9995 2980.7103 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1397 35.9068 5.6898 IR Inten -- 632.3499 202.3225 0.0429 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 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 5 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 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 0.00 0.00 -0.06 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 15 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 16 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 17 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 18 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 19 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 3003.3844 3071.9135 3073.1540 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.1001 11.7080 4.7104 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.06 0.00 0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 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 1 -0.38 -0.16 0.14 0.49 0.18 -0.13 -0.50 -0.18 0.14 15 1 -0.34 0.19 -0.39 -0.29 0.13 -0.29 0.31 -0.14 0.31 16 1 -0.38 0.16 0.14 0.51 -0.18 -0.14 0.48 -0.17 -0.13 17 1 -0.34 -0.19 -0.39 -0.31 -0.14 -0.30 -0.30 -0.14 -0.30 18 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2004 3166.3682 3186.6580 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6905 4.6804 32.5271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 12 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 -0.01 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 -0.10 0.69 -0.07 -0.10 0.67 -0.07 -0.02 0.11 -0.01 19 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 20 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 21 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 22 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 23 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 61 62 63 A A A Frequencies -- 3196.8578 3224.4749 3230.5714 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2442 46.3315 82.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 6 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 7 1 0.01 -0.02 -0.02 0.24 -0.42 -0.52 -0.23 0.41 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 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 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 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 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 19 1 0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 20 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 22 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1479.204642048.769212671.98164 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 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): 1.22008 0.88089 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.8 (Joules/Mol) 116.27816 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.24 200.33 241.03 315.03 (Kelvin) 337.79 371.08 517.20 562.04 642.57 720.58 798.41 837.27 865.44 970.09 1004.40 1056.84 1110.09 1154.39 1179.51 1262.65 1283.30 1397.18 1405.34 1416.98 1434.26 1523.89 1530.63 1538.04 1576.88 1582.06 1585.31 1669.87 1679.77 1701.15 1724.66 1730.98 1738.43 1788.04 1876.16 1922.05 2002.12 2016.54 2027.81 2036.18 2075.30 2116.07 2221.67 2396.56 2434.08 3019.44 3130.77 4288.57 4321.19 4419.79 4421.58 4554.01 4555.69 4584.88 4599.56 4639.29 4648.07 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.393 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 1.749 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 0.164847D-68 -68.782918 -158.378522 Total V=0 0.281490D+17 16.449463 37.876287 Vib (Bot) 0.173278D-82 -82.761258 -190.564838 Vib (Bot) 1 0.339173D+01 0.530422 1.221341 Vib (Bot) 2 0.164812D+01 0.216989 0.499635 Vib (Bot) 3 0.146064D+01 0.164544 0.378876 Vib (Bot) 4 0.120391D+01 0.080596 0.185579 Vib (Bot) 5 0.903790D+00 -0.043933 -0.101159 Vib (Bot) 6 0.837149D+00 -0.077197 -0.177753 Vib (Bot) 7 0.753866D+00 -0.122706 -0.282540 Vib (Bot) 8 0.510070D+00 -0.292370 -0.673207 Vib (Bot) 9 0.459378D+00 -0.337830 -0.777882 Vib (Bot) 10 0.385029D+00 -0.414506 -0.954436 Vib (Bot) 11 0.327922D+00 -0.484230 -1.114980 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267753 Vib (Bot) 13 0.261349D+00 -0.582779 -1.341899 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394915 Vib (V=0) 0.295885D+03 2.471123 5.689971 Vib (V=0) 1 0.392839D+01 0.594215 1.368230 Vib (V=0) 2 0.222229D+01 0.346802 0.798540 Vib (V=0) 3 0.204385D+01 0.310449 0.714836 Vib (V=0) 4 0.180361D+01 0.256144 0.589793 Vib (V=0) 5 0.153288D+01 0.185507 0.427147 Vib (V=0) 6 0.147510D+01 0.168821 0.388725 Vib (V=0) 7 0.140461D+01 0.147555 0.339758 Vib (V=0) 8 0.121426D+01 0.084313 0.194137 Vib (V=0) 9 0.117899D+01 0.071510 0.164659 Vib (V=0) 10 0.113107D+01 0.053489 0.123163 Vib (V=0) 11 0.109794D+01 0.040579 0.093436 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008024 13.833986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007864 0.000015545 -0.000000179 2 8 0.000002163 0.000010225 -0.000001888 3 6 -0.000000282 -0.000009189 0.000001017 4 6 -0.000001066 -0.000002637 -0.000004064 5 6 0.000002433 0.000001978 -0.000002764 6 1 0.000000824 0.000001261 0.000001358 7 1 0.000001949 -0.000002121 0.000003553 8 8 -0.000000078 0.000003369 -0.000001302 9 8 -0.000005445 -0.000021148 -0.000002874 10 6 0.000001029 -0.000011999 0.000005365 11 6 -0.000005820 0.000001687 -0.000003944 12 6 -0.000003703 -0.000001228 -0.000001792 13 6 0.000003764 0.000006531 0.000000706 14 1 -0.000000916 -0.000002013 0.000005707 15 1 -0.000000496 -0.000001946 -0.000000787 16 1 -0.000005926 0.000008449 -0.000000637 17 1 0.000001095 0.000000279 -0.000000617 18 1 -0.000000917 0.000002198 0.000000357 19 1 -0.000000022 0.000001641 -0.000000557 20 6 0.000002922 -0.000000544 0.000002836 21 1 -0.000000134 0.000000391 0.000000457 22 6 0.000000503 -0.000000412 0.000000099 23 1 0.000000259 -0.000000317 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021148 RMS 0.000004734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017843 RMS 0.000001655 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 --- -0.03620 0.00050 0.00164 0.00278 0.00355 Eigenvalues --- 0.00392 0.00424 0.00699 0.00776 0.00783 Eigenvalues --- 0.00867 0.00910 0.01025 0.01218 0.01311 Eigenvalues --- 0.01372 0.01563 0.01607 0.01805 0.01807 Eigenvalues --- 0.01952 0.02346 0.02681 0.02954 0.03104 Eigenvalues --- 0.03690 0.03718 0.03787 0.03816 0.03905 Eigenvalues --- 0.04123 0.05219 0.05544 0.06097 0.07251 Eigenvalues --- 0.07996 0.09759 0.09770 0.10457 0.14758 Eigenvalues --- 0.17860 0.19868 0.21838 0.24370 0.25222 Eigenvalues --- 0.26070 0.27489 0.27741 0.29023 0.29090 Eigenvalues --- 0.32173 0.32424 0.33780 0.33961 0.34450 Eigenvalues --- 0.36135 0.36400 0.41283 0.44985 0.48399 Eigenvalues --- 0.62728 0.94769 0.95478 Eigenvectors required to have negative eigenvalues: R17 R13 R18 R14 R22 1 0.36251 0.36250 0.21741 0.21741 0.16284 R20 R19 R15 D54 D50 1 0.16282 0.13877 0.13877 -0.13175 0.13173 Angle between quadratic step and forces= 83.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013219 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R2 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R3 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R4 4.56538 0.00000 0.00000 0.00065 0.00065 4.56603 R5 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R6 5.21064 0.00000 0.00000 0.00132 0.00132 5.21196 R7 5.21258 0.00000 0.00000 -0.00062 -0.00062 5.21196 R8 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R9 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R10 4.56613 0.00000 0.00000 -0.00009 -0.00009 4.56603 R11 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R12 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R13 4.10150 0.00000 0.00000 -0.00005 -0.00005 4.10145 R14 4.83807 0.00000 0.00000 -0.00003 -0.00003 4.83805 R15 4.97967 0.00000 0.00000 -0.00008 -0.00008 4.97959 R16 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R17 4.10141 0.00000 0.00000 0.00005 0.00005 4.10145 R18 4.83802 0.00000 0.00000 0.00003 0.00003 4.83805 R19 4.97954 0.00000 0.00000 0.00005 0.00005 4.97959 R20 4.57963 0.00000 0.00000 0.00006 0.00006 4.57969 R21 4.99620 0.00000 0.00000 -0.00016 -0.00016 4.99605 R22 4.57978 0.00000 0.00000 -0.00010 -0.00010 4.57969 R23 4.99597 0.00000 0.00000 0.00007 0.00007 4.99604 R24 5.08864 0.00000 0.00000 0.00045 0.00045 5.08908 R25 5.08895 0.00000 0.00000 0.00013 0.00013 5.08909 R26 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R27 2.87635 -0.00001 0.00000 -0.00003 -0.00003 2.87632 R28 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R29 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R30 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R31 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R32 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R33 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R34 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R35 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R36 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R37 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R38 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R39 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 A3 2.35355 0.00000 0.00000 0.00003 0.00003 2.35357 A4 1.61182 0.00000 0.00000 -0.00004 -0.00004 1.61178 A5 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A6 1.76105 0.00000 0.00000 -0.00019 -0.00019 1.76086 A7 1.76082 0.00000 0.00000 0.00004 0.00004 1.76086 A8 0.85706 0.00000 0.00000 -0.00009 -0.00009 0.85697 A9 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A10 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A11 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A12 1.61185 0.00000 0.00000 -0.00007 -0.00007 1.61178 A13 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A14 2.10156 0.00000 0.00000 -0.00001 -0.00001 2.10155 A15 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A16 1.56434 0.00000 0.00000 -0.00007 -0.00007 1.56427 A17 2.28591 0.00000 0.00000 0.00002 0.00002 2.28593 A18 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A19 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A20 2.31611 0.00000 0.00000 -0.00003 -0.00003 2.31608 A21 1.56822 0.00000 0.00000 0.00005 0.00005 1.56826 A22 1.30320 0.00000 0.00000 0.00011 0.00011 1.30331 A23 0.86228 0.00000 0.00000 0.00001 0.00001 0.86229 A24 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A25 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A26 1.73806 0.00000 0.00000 0.00010 0.00010 1.73816 A27 1.56413 0.00000 0.00000 0.00014 0.00014 1.56427 A28 2.28585 0.00000 0.00000 0.00008 0.00008 2.28593 A29 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A30 1.87514 0.00000 0.00000 0.00003 0.00003 1.87516 A31 2.31606 0.00000 0.00000 0.00002 0.00002 2.31608 A32 1.56831 0.00000 0.00000 -0.00005 -0.00005 1.56826 A33 1.30343 0.00000 0.00000 -0.00012 -0.00012 1.30332 A34 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A35 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A36 1.92413 0.00000 0.00000 0.00003 0.00003 1.92416 A37 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A38 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A39 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A40 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A41 1.74180 0.00000 0.00000 0.00003 0.00003 1.74184 A42 2.20230 0.00000 0.00000 0.00003 0.00003 2.20233 A43 1.41705 0.00000 0.00000 -0.00006 -0.00006 1.41699 A44 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A45 2.08911 0.00000 0.00000 -0.00004 -0.00004 2.08907 A46 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A47 1.74182 0.00000 0.00000 0.00001 0.00001 1.74184 A48 2.20231 0.00000 0.00000 0.00002 0.00002 2.20233 A49 1.41691 0.00000 0.00000 0.00008 0.00008 1.41699 A50 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A51 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A52 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A53 1.98124 0.00000 0.00000 0.00002 0.00002 1.98125 A54 1.92036 0.00000 0.00000 -0.00005 -0.00005 1.92031 A55 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A56 1.92413 0.00000 0.00000 0.00002 0.00002 1.92416 A57 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A58 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A59 1.86458 0.00000 0.00000 -0.00021 -0.00021 1.86438 A60 0.84434 0.00000 0.00000 -0.00014 -0.00014 0.84420 A61 1.95575 0.00000 0.00000 -0.00034 -0.00034 1.95541 A62 2.19542 0.00000 0.00000 -0.00009 -0.00009 2.19533 A63 0.84417 0.00000 0.00000 0.00002 0.00002 0.84420 A64 1.95509 0.00000 0.00000 0.00032 0.00032 1.95541 A65 1.86423 0.00000 0.00000 0.00014 0.00014 1.86438 A66 2.19536 0.00000 0.00000 -0.00003 -0.00003 2.19533 A67 2.02071 0.00000 0.00000 -0.00001 -0.00001 2.02070 A68 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A69 1.60415 0.00000 0.00000 -0.00002 -0.00002 1.60413 A70 1.81870 0.00000 0.00000 -0.00005 -0.00005 1.81865 A71 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A72 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A73 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A74 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A75 2.02069 0.00000 0.00000 0.00001 0.00001 2.02070 A76 1.81859 0.00000 0.00000 0.00006 0.00006 1.81865 A77 1.60411 0.00000 0.00000 0.00002 0.00002 1.60413 A78 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A79 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A80 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 D1 0.01620 0.00000 0.00000 -0.00007 -0.00007 0.01613 D2 -1.08240 0.00000 0.00000 -0.00019 -0.00019 -1.08260 D3 -3.12307 0.00000 0.00000 -0.00008 -0.00008 -3.12316 D4 2.06151 0.00000 0.00000 -0.00021 -0.00021 2.06130 D5 -0.01001 0.00000 0.00000 0.00009 0.00009 -0.00992 D6 -2.68171 0.00000 0.00000 0.00013 0.00013 -2.68159 D7 1.93909 0.00000 0.00000 0.00016 0.00016 1.93924 D8 2.34614 0.00000 0.00000 0.00017 0.00017 2.34631 D9 1.82569 0.00000 0.00000 0.00006 0.00006 1.82575 D10 3.12864 0.00000 0.00000 0.00011 0.00011 3.12875 D11 0.45694 0.00000 0.00000 0.00015 0.00015 0.45709 D12 -1.20544 0.00000 0.00000 0.00017 0.00017 -1.20527 D13 -0.79839 0.00000 0.00000 0.00019 0.00019 -0.79820 D14 -1.31884 0.00000 0.00000 0.00008 0.00008 -1.31877 D15 -1.56069 0.00000 0.00000 -0.00024 -0.00024 -1.56092 D16 2.05080 0.00000 0.00000 -0.00020 -0.00020 2.05060 D17 0.38841 0.00000 0.00000 -0.00017 -0.00017 0.38824 D18 0.79547 0.00000 0.00000 -0.00015 -0.00015 0.79531 D19 0.27502 0.00000 0.00000 -0.00027 -0.00027 0.27475 D20 0.06975 0.00000 0.00000 0.00031 0.00031 0.07006 D21 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D22 3.12315 0.00000 0.00000 0.00001 0.00001 3.12316 D23 1.08275 0.00000 0.00000 -0.00015 -0.00015 1.08260 D24 -2.06113 0.00000 0.00000 -0.00017 -0.00017 -2.06130 D25 -2.40069 0.00000 0.00000 -0.00004 -0.00004 -2.40074 D26 -0.32461 0.00000 0.00000 0.00011 0.00011 -0.32450 D27 -3.01453 0.00000 0.00000 -0.00016 -0.00016 -3.01469 D28 -0.93845 0.00000 0.00000 -0.00001 -0.00001 -0.93845 D29 2.40069 0.00000 0.00000 0.00005 0.00005 2.40074 D30 0.32416 0.00000 0.00000 0.00034 0.00034 0.32450 D31 3.01481 0.00000 0.00000 -0.00012 -0.00012 3.01469 D32 0.93828 0.00000 0.00000 0.00017 0.00017 0.93845 D33 0.00990 0.00000 0.00000 0.00003 0.00003 0.00992 D34 2.68159 0.00000 0.00000 0.00000 0.00000 2.68159 D35 -1.93930 0.00000 0.00000 0.00006 0.00006 -1.93924 D36 -2.34640 0.00000 0.00000 0.00009 0.00009 -2.34632 D37 -1.82569 0.00000 0.00000 -0.00005 -0.00005 -1.82575 D38 -3.12880 0.00000 0.00000 0.00005 0.00005 -3.12875 D39 -0.45711 0.00000 0.00000 0.00002 0.00002 -0.45709 D40 1.20519 0.00000 0.00000 0.00008 0.00008 1.20527 D41 0.79809 0.00000 0.00000 0.00011 0.00011 0.79820 D42 1.31880 0.00000 0.00000 -0.00003 -0.00003 1.31877 D43 1.56117 0.00000 0.00000 -0.00024 -0.00024 1.56093 D44 -2.05033 0.00000 0.00000 -0.00027 -0.00027 -2.05060 D45 -0.38803 0.00000 0.00000 -0.00021 -0.00021 -0.38824 D46 -0.79513 0.00000 0.00000 -0.00018 -0.00018 -0.79531 D47 -0.27442 0.00000 0.00000 -0.00032 -0.00032 -0.27475 D48 -0.07045 0.00000 0.00000 0.00039 0.00039 -0.07006 D49 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D50 2.63809 0.00000 0.00000 -0.00012 -0.00012 2.63797 D51 -1.85287 0.00000 0.00000 -0.00019 -0.00019 -1.85306 D52 -1.84661 0.00000 0.00000 -0.00029 -0.00029 -1.84690 D53 -2.32507 0.00000 0.00000 -0.00013 -0.00013 -2.32520 D54 -2.63793 0.00000 0.00000 -0.00004 -0.00004 -2.63797 D55 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D56 1.79232 0.00000 0.00000 -0.00016 -0.00016 1.79216 D57 1.79857 0.00000 0.00000 -0.00026 -0.00026 1.79832 D58 1.32011 0.00000 0.00000 -0.00010 -0.00010 1.32001 D59 1.85315 0.00000 0.00000 -0.00009 -0.00009 1.85306 D60 -1.79202 0.00000 0.00000 -0.00013 -0.00013 -1.79216 D61 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D62 0.00647 0.00000 0.00000 -0.00031 -0.00031 0.00616 D63 -0.47199 0.00000 0.00000 -0.00015 -0.00015 -0.47214 D64 1.84709 0.00000 0.00000 -0.00019 -0.00019 1.84690 D65 -1.79808 0.00000 0.00000 -0.00023 -0.00023 -1.79831 D66 -0.00585 0.00000 0.00000 -0.00031 -0.00031 -0.00616 D67 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D68 -0.47805 0.00000 0.00000 -0.00025 -0.00025 -0.47830 D69 2.32523 0.00000 0.00000 -0.00003 -0.00003 2.32520 D70 -1.31994 0.00000 0.00000 -0.00007 -0.00007 -1.32001 D71 0.47229 0.00000 0.00000 -0.00015 -0.00015 0.47215 D72 0.47855 0.00000 0.00000 -0.00024 -0.00024 0.47830 D73 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D74 0.87117 0.00000 0.00000 0.00016 0.00016 0.87134 D75 -1.07179 0.00000 0.00000 0.00017 0.00017 -1.07162 D76 -2.14876 0.00000 0.00000 0.00022 0.00022 -2.14854 D77 1.96550 0.00000 0.00000 0.00022 0.00022 1.96572 D78 2.16876 0.00000 0.00000 0.00016 0.00016 2.16892 D79 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D80 -1.43436 0.00000 0.00000 0.00000 0.00000 -1.43436 D81 2.67990 0.00000 0.00000 0.00000 0.00000 2.67990 D82 -0.87143 0.00000 0.00000 0.00010 0.00010 -0.87134 D83 1.07147 0.00000 0.00000 0.00014 0.00014 1.07162 D84 -1.96591 0.00000 0.00000 0.00019 0.00019 -1.96572 D85 2.14836 0.00000 0.00000 0.00019 0.00019 2.14854 D86 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D87 -2.16909 0.00000 0.00000 0.00017 0.00017 -2.16892 D88 -2.67992 0.00000 0.00000 0.00001 0.00001 -2.67990 D89 1.43435 0.00000 0.00000 0.00001 0.00001 1.43436 D90 1.92928 0.00000 0.00000 0.00015 0.00015 1.92942 D91 -1.92956 0.00000 0.00000 0.00014 0.00014 -1.92943 D92 -1.15202 0.00000 0.00000 0.00022 0.00022 -1.15180 D93 -1.24197 0.00000 0.00000 0.00015 0.00015 -1.24182 D94 -2.95689 0.00000 0.00000 0.00020 0.00020 -2.95669 D95 0.57362 0.00000 0.00000 0.00023 0.00023 0.57385 D96 1.01142 0.00000 0.00000 0.00022 0.00022 1.01165 D97 0.92148 0.00000 0.00000 0.00015 0.00015 0.92163 D98 -0.79345 0.00000 0.00000 0.00021 0.00021 -0.79324 D99 2.73706 0.00000 0.00000 0.00024 0.00024 2.73730 D100 3.02455 0.00000 0.00000 0.00024 0.00024 3.02479 D101 2.93460 0.00000 0.00000 0.00017 0.00017 2.93477 D102 1.21968 0.00000 0.00000 0.00022 0.00022 1.21990 D103 -1.53300 0.00000 0.00000 0.00025 0.00025 -1.53274 D104 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D105 2.16583 0.00000 0.00000 -0.00029 -0.00029 2.16554 D106 -2.08807 0.00000 0.00000 -0.00031 -0.00031 -2.08838 D107 -2.16521 0.00000 0.00000 -0.00032 -0.00032 -2.16554 D108 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D109 2.02961 0.00000 0.00000 -0.00034 -0.00034 2.02927 D110 2.08871 0.00000 0.00000 -0.00033 -0.00033 2.08838 D111 -2.02895 0.00000 0.00000 -0.00032 -0.00032 -2.02927 D112 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D113 -0.74048 0.00000 0.00000 -0.00025 -0.00025 -0.74073 D114 -1.30206 0.00000 0.00000 -0.00006 -0.00006 -1.30211 D115 -0.36406 0.00000 0.00000 -0.00043 -0.00043 -0.36449 D116 1.45779 0.00000 0.00000 -0.00024 -0.00024 1.45755 D117 0.89621 0.00000 0.00000 -0.00005 -0.00005 0.89616 D118 1.83421 0.00000 0.00000 -0.00043 -0.00043 1.83379 D119 -2.76492 0.00000 0.00000 -0.00024 -0.00024 -2.76516 D120 2.95669 0.00000 0.00000 -0.00005 -0.00005 2.95664 D121 -2.38849 0.00000 0.00000 -0.00043 -0.00043 -2.38892 D122 -0.59965 0.00000 0.00000 -0.00003 -0.00003 -0.59968 D123 2.71108 0.00000 0.00000 -0.00004 -0.00004 2.71104 D124 2.94904 0.00000 0.00000 0.00001 0.00001 2.94904 D125 -0.02341 0.00000 0.00000 -0.00001 -0.00001 -0.02342 D126 1.15161 0.00000 0.00000 0.00019 0.00019 1.15180 D127 -1.01187 0.00000 0.00000 0.00022 0.00022 -1.01165 D128 -3.02500 0.00000 0.00000 0.00021 0.00021 -3.02479 D129 1.24172 0.00000 0.00000 0.00010 0.00010 1.24182 D130 -0.92176 0.00000 0.00000 0.00013 0.00013 -0.92163 D131 -2.93489 0.00000 0.00000 0.00012 0.00012 -2.93477 D132 2.95648 0.00000 0.00000 0.00021 0.00021 2.95669 D133 0.79300 0.00000 0.00000 0.00024 0.00024 0.79324 D134 -1.22013 0.00000 0.00000 0.00023 0.00023 -1.21991 D135 -0.57405 0.00000 0.00000 0.00020 0.00020 -0.57385 D136 -2.73753 0.00000 0.00000 0.00024 0.00024 -2.73730 D137 1.53252 0.00000 0.00000 0.00022 0.00022 1.53274 D138 -2.71104 0.00000 0.00000 -0.00001 -0.00001 -2.71104 D139 0.59968 0.00000 0.00000 0.00000 0.00000 0.59968 D140 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D141 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D142 -0.89593 0.00000 0.00000 -0.00023 -0.00023 -0.89616 D143 -1.45722 0.00000 0.00000 -0.00032 -0.00032 -1.45755 D144 -1.83333 0.00000 0.00000 -0.00045 -0.00045 -1.83378 D145 1.30235 0.00000 0.00000 -0.00023 -0.00023 1.30211 D146 0.74105 0.00000 0.00000 -0.00032 -0.00032 0.74073 D147 0.36494 0.00000 0.00000 -0.00045 -0.00045 0.36449 D148 -2.95642 0.00000 0.00000 -0.00022 -0.00022 -2.95664 D149 2.76547 0.00000 0.00000 -0.00031 -0.00031 2.76516 D150 2.38936 0.00000 0.00000 -0.00044 -0.00044 2.38893 D151 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D152 0.34086 0.00000 0.00000 -0.00014 -0.00014 0.34072 D153 -0.87208 0.00000 0.00000 -0.00010 -0.00010 -0.87218 D154 2.10102 0.00000 0.00000 -0.00008 -0.00008 2.10094 D155 -0.34058 0.00000 0.00000 -0.00014 -0.00014 -0.34072 D156 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D157 -1.21275 0.00000 0.00000 -0.00015 -0.00015 -1.21290 D158 1.76035 0.00000 0.00000 -0.00013 -0.00013 1.76022 D159 0.87226 0.00000 0.00000 -0.00008 -0.00008 0.87218 D160 1.21303 0.00000 0.00000 -0.00013 -0.00013 1.21290 D161 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D162 2.97319 0.00000 0.00000 -0.00007 -0.00007 2.97312 D163 -2.10086 0.00000 0.00000 -0.00007 -0.00007 -2.10094 D164 -1.76009 0.00000 0.00000 -0.00012 -0.00012 -1.76022 D165 -2.97304 0.00000 0.00000 -0.00008 -0.00008 -2.97312 D166 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000774 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-5.136273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,14) 2.4159 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R6 R(2,14) 2.7574 -DE/DX = 0.0 ! ! R7 R(2,16) 2.7584 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,8) 1.2205 -DE/DX = 0.0 ! ! R10 R(3,16) 2.4163 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4101 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(4,12) 2.1704 -DE/DX = 0.0 ! ! R14 R(4,18) 2.5602 -DE/DX = 0.0 ! ! R15 R(4,20) 2.6351 -DE/DX = 0.0 ! ! R16 R(5,7) 1.0926 -DE/DX = 0.0 ! ! R17 R(5,11) 2.1704 -DE/DX = 0.0 ! ! R18 R(5,19) 2.5602 -DE/DX = 0.0 ! ! R19 R(5,22) 2.6351 -DE/DX = 0.0 ! ! R20 R(6,12) 2.4234 -DE/DX = 0.0 ! ! R21 R(6,20) 2.6439 -DE/DX = 0.0 ! ! R22 R(7,11) 2.4235 -DE/DX = 0.0 ! ! R23 R(7,22) 2.6438 -DE/DX = 0.0 ! ! R24 R(8,16) 2.6928 -DE/DX = 0.0 ! ! R25 R(9,14) 2.693 -DE/DX = 0.0 ! ! R26 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R27 R(10,13) 1.5221 -DE/DX = 0.0 ! ! R28 R(10,14) 1.124 -DE/DX = 0.0 ! ! R29 R(10,15) 1.1262 -DE/DX = 0.0 ! ! R30 R(11,19) 1.1022 -DE/DX = 0.0 ! ! R31 R(11,22) 1.3944 -DE/DX = 0.0 ! ! R32 R(12,13) 1.4898 -DE/DX = 0.0 ! ! R33 R(12,18) 1.1023 -DE/DX = 0.0 ! ! R34 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R35 R(13,16) 1.124 -DE/DX = 0.0 ! ! R36 R(13,17) 1.1262 -DE/DX = 0.0 ! ! R37 R(20,21) 1.0995 -DE/DX = 0.0 ! ! R38 R(20,22) 1.3968 -DE/DX = 0.0 ! ! R39 R(22,23) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0507 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.1009 -DE/DX = 0.0 ! ! A3 A(5,1,9) 134.8482 -DE/DX = 0.0 ! ! A4 A(5,1,14) 92.3506 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.9168 -DE/DX = 0.0 ! ! A6 A(1,2,16) 100.9009 -DE/DX = 0.0 ! ! A7 A(3,2,14) 100.8874 -DE/DX = 0.0 ! ! A8 A(14,2,16) 49.1059 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.0513 -DE/DX = 0.0 ! ! A10 A(2,3,8) 116.0992 -DE/DX = 0.0 ! ! A11 A(4,3,8) 134.8493 -DE/DX = 0.0 ! ! A12 A(4,3,16) 92.3522 -DE/DX = 0.0 ! ! A13 A(3,4,5) 106.9861 -DE/DX = 0.0 ! ! A14 A(3,4,6) 120.4106 -DE/DX = 0.0 ! ! A15 A(3,4,12) 99.5896 -DE/DX = 0.0 ! ! A16 A(3,4,18) 89.6301 -DE/DX = 0.0 ! ! A17 A(3,4,20) 130.9728 -DE/DX = 0.0 ! ! A18 A(5,4,6) 125.9812 -DE/DX = 0.0 ! ! A19 A(5,4,12) 107.4405 -DE/DX = 0.0 ! ! A20 A(5,4,18) 132.7033 -DE/DX = 0.0 ! ! A21 A(5,4,20) 89.8521 -DE/DX = 0.0 ! ! A22 A(6,4,18) 74.6681 -DE/DX = 0.0 ! ! A23 A(18,4,20) 49.4049 -DE/DX = 0.0 ! ! A24 A(1,5,4) 106.9863 -DE/DX = 0.0 ! ! A25 A(1,5,7) 120.411 -DE/DX = 0.0 ! ! A26 A(1,5,11) 99.5834 -DE/DX = 0.0 ! ! A27 A(1,5,19) 89.618 -DE/DX = 0.0 ! ! A28 A(1,5,22) 130.9695 -DE/DX = 0.0 ! ! A29 A(4,5,7) 125.981 -DE/DX = 0.0 ! ! A30 A(4,5,11) 107.4374 -DE/DX = 0.0 ! ! A31 A(4,5,19) 132.7003 -DE/DX = 0.0 ! ! A32 A(4,5,22) 89.8577 -DE/DX = 0.0 ! ! A33 A(7,5,19) 74.6811 -DE/DX = 0.0 ! ! A34 A(19,5,22) 49.4057 -DE/DX = 0.0 ! ! A35 A(11,10,13) 113.5178 -DE/DX = 0.0 ! ! A36 A(11,10,14) 110.2443 -DE/DX = 0.0 ! ! A37 A(11,10,15) 107.3159 -DE/DX = 0.0 ! ! A38 A(13,10,14) 110.026 -DE/DX = 0.0 ! ! A39 A(13,10,15) 109.1567 -DE/DX = 0.0 ! ! A40 A(14,10,15) 106.285 -DE/DX = 0.0 ! ! A41 A(5,11,10) 99.798 -DE/DX = 0.0 ! ! A42 A(7,11,10) 126.1825 -DE/DX = 0.0 ! ! A43 A(7,11,19) 81.1909 -DE/DX = 0.0 ! ! A44 A(10,11,19) 115.8563 -DE/DX = 0.0 ! ! A45 A(10,11,22) 119.697 -DE/DX = 0.0 ! ! A46 A(19,11,22) 120.4818 -DE/DX = 0.0 ! ! A47 A(4,12,13) 99.7991 -DE/DX = 0.0 ! ! A48 A(6,12,13) 126.183 -DE/DX = 0.0 ! ! A49 A(6,12,18) 81.1831 -DE/DX = 0.0 ! ! A50 A(13,12,18) 115.8576 -DE/DX = 0.0 ! ! A51 A(13,12,20) 119.6943 -DE/DX = 0.0 ! ! A52 A(18,12,20) 120.4826 -DE/DX = 0.0 ! ! A53 A(10,13,12) 113.5166 -DE/DX = 0.0 ! ! A54 A(10,13,16) 110.0283 -DE/DX = 0.0 ! ! A55 A(10,13,17) 109.1559 -DE/DX = 0.0 ! ! A56 A(12,13,16) 110.2446 -DE/DX = 0.0 ! ! A57 A(12,13,17) 107.3148 -DE/DX = 0.0 ! ! A58 A(16,13,17) 106.2854 -DE/DX = 0.0 ! ! A59 A(1,14,10) 106.8328 -DE/DX = 0.0 ! ! A60 A(2,14,9) 48.3771 -DE/DX = 0.0 ! ! A61 A(2,14,10) 112.0559 -DE/DX = 0.0 ! ! A62 A(9,14,10) 125.7884 -DE/DX = 0.0 ! ! A63 A(2,16,8) 48.3676 -DE/DX = 0.0 ! ! A64 A(2,16,13) 112.0182 -DE/DX = 0.0 ! ! A65 A(3,16,13) 106.8127 -DE/DX = 0.0 ! ! A66 A(8,16,13) 125.7848 -DE/DX = 0.0 ! ! A67 A(4,20,21) 115.7781 -DE/DX = 0.0 ! ! A68 A(4,20,22) 90.1451 -DE/DX = 0.0 ! ! A69 A(6,20,21) 91.9112 -DE/DX = 0.0 ! ! A70 A(6,20,22) 104.204 -DE/DX = 0.0 ! ! A71 A(12,20,21) 120.7681 -DE/DX = 0.0 ! ! A72 A(12,20,22) 118.1159 -DE/DX = 0.0 ! ! A73 A(21,20,22) 120.3951 -DE/DX = 0.0 ! ! A74 A(5,22,20) 90.145 -DE/DX = 0.0 ! ! A75 A(5,22,23) 115.777 -DE/DX = 0.0 ! ! A76 A(7,22,20) 104.1976 -DE/DX = 0.0 ! ! A77 A(7,22,23) 91.9088 -DE/DX = 0.0 ! ! A78 A(11,22,20) 118.1166 -DE/DX = 0.0 ! ! A79 A(11,22,23) 120.7675 -DE/DX = 0.0 ! ! A80 A(20,22,23) 120.3949 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.9283 -DE/DX = 0.0 ! ! D2 D(5,1,2,16) -62.0171 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -178.9388 -DE/DX = 0.0 ! ! D4 D(9,1,2,16) 118.1158 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.5737 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -153.6509 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 111.1014 -DE/DX = 0.0 ! ! D8 D(2,1,5,19) 134.4239 -DE/DX = 0.0 ! ! D9 D(2,1,5,22) 104.6042 -DE/DX = 0.0 ! ! D10 D(9,1,5,4) 179.258 -DE/DX = 0.0 ! ! D11 D(9,1,5,7) 26.1808 -DE/DX = 0.0 ! ! D12 D(9,1,5,11) -69.0669 -DE/DX = 0.0 ! ! D13 D(9,1,5,19) -45.7444 -DE/DX = 0.0 ! ! D14 D(9,1,5,22) -75.5641 -DE/DX = 0.0 ! ! D15 D(14,1,5,4) -89.4207 -DE/DX = 0.0 ! ! D16 D(14,1,5,7) 117.5021 -DE/DX = 0.0 ! ! D17 D(14,1,5,11) 22.2545 -DE/DX = 0.0 ! ! D18 D(14,1,5,19) 45.5769 -DE/DX = 0.0 ! ! D19 D(14,1,5,22) 15.7572 -DE/DX = 0.0 ! ! D20 D(5,1,14,10) 3.9963 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) -0.9258 -DE/DX = 0.0 ! ! D22 D(1,2,3,8) 178.9431 -DE/DX = 0.0 ! ! D23 D(14,2,3,4) 62.0368 -DE/DX = 0.0 ! ! D24 D(14,2,3,8) -118.0943 -DE/DX = 0.0 ! ! D25 D(3,2,14,9) -137.5497 -DE/DX = 0.0 ! ! D26 D(3,2,14,10) -18.5988 -DE/DX = 0.0 ! ! D27 D(16,2,14,9) -172.7199 -DE/DX = 0.0 ! ! D28 D(16,2,14,10) -53.769 -DE/DX = 0.0 ! ! D29 D(1,2,16,8) 137.5494 -DE/DX = 0.0 ! ! D30 D(1,2,16,13) 18.5732 -DE/DX = 0.0 ! ! D31 D(14,2,16,8) 172.7359 -DE/DX = 0.0 ! ! D32 D(14,2,16,13) 53.7597 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.567 -DE/DX = 0.0 ! ! D34 D(2,3,4,6) 153.6436 -DE/DX = 0.0 ! ! D35 D(2,3,4,12) -111.1139 -DE/DX = 0.0 ! ! D36 D(2,3,4,18) -134.439 -DE/DX = 0.0 ! ! D37 D(2,3,4,20) -104.6045 -DE/DX = 0.0 ! ! D38 D(8,3,4,5) -179.267 -DE/DX = 0.0 ! ! D39 D(8,3,4,6) -26.1904 -DE/DX = 0.0 ! ! D40 D(8,3,4,12) 69.0521 -DE/DX = 0.0 ! ! D41 D(8,3,4,18) 45.727 -DE/DX = 0.0 ! ! D42 D(8,3,4,20) 75.5615 -DE/DX = 0.0 ! ! D43 D(16,3,4,5) 89.4483 -DE/DX = 0.0 ! ! D44 D(16,3,4,6) -117.4751 -DE/DX = 0.0 ! ! D45 D(16,3,4,12) -22.2325 -DE/DX = 0.0 ! ! D46 D(16,3,4,18) -45.5576 -DE/DX = 0.0 ! ! D47 D(16,3,4,20) -15.7232 -DE/DX = 0.0 ! ! D48 D(4,3,16,13) -4.0367 -DE/DX = 0.0 ! ! D49 D(3,4,5,1) 0.004 -DE/DX = 0.0 ! ! D50 D(3,4,5,7) 151.1513 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) -106.1614 -DE/DX = 0.0 ! ! D52 D(3,4,5,19) -105.803 -DE/DX = 0.0 ! ! D53 D(3,4,5,22) -133.2166 -DE/DX = 0.0 ! ! D54 D(6,4,5,1) -151.1425 -DE/DX = 0.0 ! ! D55 D(6,4,5,7) 0.0049 -DE/DX = 0.0 ! ! D56 D(6,4,5,11) 102.6922 -DE/DX = 0.0 ! ! D57 D(6,4,5,19) 103.0506 -DE/DX = 0.0 ! ! D58 D(6,4,5,22) 75.637 -DE/DX = 0.0 ! ! D59 D(12,4,5,1) 106.1775 -DE/DX = 0.0 ! ! D60 D(12,4,5,7) -102.6752 -DE/DX = 0.0 ! ! D61 D(12,4,5,11) 0.0121 -DE/DX = 0.0 ! ! D62 D(12,4,5,19) 0.3705 -DE/DX = 0.0 ! ! D63 D(12,4,5,22) -27.0431 -DE/DX = 0.0 ! ! D64 D(18,4,5,1) 105.8303 -DE/DX = 0.0 ! ! D65 D(18,4,5,7) -103.0224 -DE/DX = 0.0 ! ! D66 D(18,4,5,11) -0.335 -DE/DX = 0.0 ! ! D67 D(18,4,5,19) 0.0234 -DE/DX = 0.0 ! ! D68 D(18,4,5,22) -27.3903 -DE/DX = 0.0 ! ! D69 D(20,4,5,1) 133.2257 -DE/DX = 0.0 ! ! D70 D(20,4,5,7) -75.627 -DE/DX = 0.0 ! ! D71 D(20,4,5,11) 27.0604 -DE/DX = 0.0 ! ! D72 D(20,4,5,19) 27.4188 -DE/DX = 0.0 ! ! D73 D(20,4,5,22) 0.0051 -DE/DX = 0.0 ! ! D74 D(3,4,12,13) 49.9144 -DE/DX = 0.0 ! ! D75 D(5,4,12,13) -61.4091 -DE/DX = 0.0 ! ! D76 D(3,4,20,21) -123.1148 -DE/DX = 0.0 ! ! D77 D(3,4,20,22) 112.6148 -DE/DX = 0.0 ! ! D78 D(5,4,20,21) 124.2607 -DE/DX = 0.0 ! ! D79 D(5,4,20,22) -0.0097 -DE/DX = 0.0 ! ! D80 D(18,4,20,21) -82.1826 -DE/DX = 0.0 ! ! D81 D(18,4,20,22) 153.547 -DE/DX = 0.0 ! ! D82 D(1,5,11,10) -49.9294 -DE/DX = 0.0 ! ! D83 D(4,5,11,10) 61.391 -DE/DX = 0.0 ! ! D84 D(1,5,22,20) -112.6386 -DE/DX = 0.0 ! ! D85 D(1,5,22,23) 123.0917 -DE/DX = 0.0 ! ! D86 D(4,5,22,20) -0.0097 -DE/DX = 0.0 ! ! D87 D(4,5,22,23) -124.2795 -DE/DX = 0.0 ! ! D88 D(19,5,22,20) -153.5479 -DE/DX = 0.0 ! ! D89 D(19,5,22,23) 82.1824 -DE/DX = 0.0 ! ! D90 D(4,6,12,20) 110.5393 -DE/DX = 0.0 ! ! D91 D(5,7,11,22) -110.5557 -DE/DX = 0.0 ! ! D92 D(13,10,11,5) -66.0057 -DE/DX = 0.0 ! ! D93 D(13,10,11,7) -71.1594 -DE/DX = 0.0 ! ! D94 D(13,10,11,19) -169.4171 -DE/DX = 0.0 ! ! D95 D(13,10,11,22) 32.8659 -DE/DX = 0.0 ! ! D96 D(14,10,11,5) 57.9503 -DE/DX = 0.0 ! ! D97 D(14,10,11,7) 52.7966 -DE/DX = 0.0 ! ! D98 D(14,10,11,19) -45.4611 -DE/DX = 0.0 ! ! D99 D(14,10,11,22) 156.8219 -DE/DX = 0.0 ! ! D100 D(15,10,11,5) 173.2941 -DE/DX = 0.0 ! ! D101 D(15,10,11,7) 168.1404 -DE/DX = 0.0 ! ! D102 D(15,10,11,19) 69.8827 -DE/DX = 0.0 ! ! D103 D(15,10,11,22) -87.8343 -DE/DX = 0.0 ! ! D104 D(11,10,13,12) 0.0169 -DE/DX = 0.0 ! ! D105 D(11,10,13,16) 124.0928 -DE/DX = 0.0 ! ! D106 D(11,10,13,17) -119.6375 -DE/DX = 0.0 ! ! D107 D(14,10,13,12) -124.0577 -DE/DX = 0.0 ! ! D108 D(14,10,13,16) 0.0182 -DE/DX = 0.0 ! ! D109 D(14,10,13,17) 116.2879 -DE/DX = 0.0 ! ! D110 D(15,10,13,12) 119.674 -DE/DX = 0.0 ! ! D111 D(15,10,13,16) -116.2501 -DE/DX = 0.0 ! ! D112 D(15,10,13,17) 0.0196 -DE/DX = 0.0 ! ! D113 D(11,10,14,1) -42.4266 -DE/DX = 0.0 ! ! D114 D(11,10,14,2) -74.6024 -DE/DX = 0.0 ! ! D115 D(11,10,14,9) -20.8591 -DE/DX = 0.0 ! ! D116 D(13,10,14,1) 83.525 -DE/DX = 0.0 ! ! D117 D(13,10,14,2) 51.3492 -DE/DX = 0.0 ! ! D118 D(13,10,14,9) 105.0925 -DE/DX = 0.0 ! ! D119 D(15,10,14,1) -158.4181 -DE/DX = 0.0 ! ! D120 D(15,10,14,2) 169.4061 -DE/DX = 0.0 ! ! D121 D(15,10,14,9) -136.8506 -DE/DX = 0.0 ! ! D122 D(10,11,22,20) -34.3576 -DE/DX = 0.0 ! ! D123 D(10,11,22,23) 155.3336 -DE/DX = 0.0 ! ! D124 D(19,11,22,20) 168.9674 -DE/DX = 0.0 ! ! D125 D(19,11,22,23) -1.3414 -DE/DX = 0.0 ! ! D126 D(4,12,13,10) 65.9825 -DE/DX = 0.0 ! ! D127 D(4,12,13,16) -57.9759 -DE/DX = 0.0 ! ! D128 D(4,12,13,17) -173.3198 -DE/DX = 0.0 ! ! D129 D(6,12,13,10) 71.1454 -DE/DX = 0.0 ! ! D130 D(6,12,13,16) -52.813 -DE/DX = 0.0 ! ! D131 D(6,12,13,17) -168.157 -DE/DX = 0.0 ! ! D132 D(18,12,13,10) 169.3937 -DE/DX = 0.0 ! ! D133 D(18,12,13,16) 45.4353 -DE/DX = 0.0 ! ! D134 D(18,12,13,17) -69.9086 -DE/DX = 0.0 ! ! D135 D(20,12,13,10) -32.8906 -DE/DX = 0.0 ! ! D136 D(20,12,13,16) -156.849 -DE/DX = 0.0 ! ! D137 D(20,12,13,17) 87.8071 -DE/DX = 0.0 ! ! D138 D(13,12,20,21) -155.331 -DE/DX = 0.0 ! ! D139 D(13,12,20,22) 34.3589 -DE/DX = 0.0 ! ! D140 D(18,12,20,21) 1.3427 -DE/DX = 0.0 ! ! D141 D(18,12,20,22) -168.9674 -DE/DX = 0.0 ! ! D142 D(10,13,16,2) -51.3329 -DE/DX = 0.0 ! ! D143 D(10,13,16,3) -83.4927 -DE/DX = 0.0 ! ! D144 D(10,13,16,8) -105.0421 -DE/DX = 0.0 ! ! D145 D(12,13,16,2) 74.619 -DE/DX = 0.0 ! ! D146 D(12,13,16,3) 42.4592 -DE/DX = 0.0 ! ! D147 D(12,13,16,8) 20.9098 -DE/DX = 0.0 ! ! D148 D(17,13,16,2) -169.3903 -DE/DX = 0.0 ! ! D149 D(17,13,16,3) 158.4499 -DE/DX = 0.0 ! ! D150 D(17,13,16,8) 136.9004 -DE/DX = 0.0 ! ! D151 D(4,20,22,5) 0.0052 -DE/DX = 0.0 ! ! D152 D(4,20,22,7) 19.5298 -DE/DX = 0.0 ! ! D153 D(4,20,22,11) -49.9667 -DE/DX = 0.0 ! ! D154 D(4,20,22,23) 120.3796 -DE/DX = 0.0 ! ! D155 D(6,20,22,5) -19.5138 -DE/DX = 0.0 ! ! D156 D(6,20,22,7) 0.0109 -DE/DX = 0.0 ! ! D157 D(6,20,22,11) -69.4857 -DE/DX = 0.0 ! ! D158 D(6,20,22,23) 100.8606 -DE/DX = 0.0 ! ! D159 D(12,20,22,5) 49.977 -DE/DX = 0.0 ! ! D160 D(12,20,22,7) 69.5017 -DE/DX = 0.0 ! ! D161 D(12,20,22,11) 0.0051 -DE/DX = 0.0 ! ! D162 D(12,20,22,23) 170.3514 -DE/DX = 0.0 ! ! D163 D(21,20,22,5) -120.3706 -DE/DX = 0.0 ! ! D164 D(21,20,22,7) -100.846 -DE/DX = 0.0 ! ! D165 D(21,20,22,11) -170.3426 -DE/DX = 0.0 ! ! 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 20:32:33 2012.