Entering Link 1 = C:\G09W\l1.exe PID= 4224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\exo1.chk -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 1/14=-1,18=20,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4251 -1.1398 -0.2384 C -0.2921 -0.7051 -1.0998 C -0.2921 0.7051 -1.0999 C -1.4251 1.1398 -0.2385 H 0.0661 -1.347 -1.9082 H 0.0661 1.3469 -1.9082 O -2.0772 0. 0.274 O -1.8859 2.2188 0.098 O -1.8859 -2.2188 0.098 C 1.3706 -1.3555 0.1343 C 2.3066 -0.6984 -0.6635 C 2.3066 0.6984 -0.6635 C 1.3706 1.3555 0.1342 H 1.2117 -2.4413 0.0308 H 2.915 -1.2547 -1.391 H 2.915 1.2546 -1.391 H 1.2118 2.4413 0.0307 C 0.9658 -0.761 1.4389 H -0.045 -1.1459 1.7449 H 1.6928 -1.1306 2.2156 C 0.9658 0.7611 1.4389 H 1.6928 1.1306 2.2156 H -0.045 1.146 1.7448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 estimate D2E/DX2 ! ! R2 R(1,7) 1.4096 estimate D2E/DX2 ! ! R3 R(1,9) 1.2206 estimate D2E/DX2 ! ! R4 R(1,19) 2.4162 estimate D2E/DX2 ! ! R5 R(2,3) 1.4102 estimate D2E/DX2 ! ! R6 R(2,5) 1.0926 estimate D2E/DX2 ! ! R7 R(2,10) 2.1704 estimate D2E/DX2 ! ! R8 R(2,11) 2.6351 estimate D2E/DX2 ! ! R9 R(2,14) 2.5601 estimate D2E/DX2 ! ! R10 R(3,4) 1.4882 estimate D2E/DX2 ! ! R11 R(3,6) 1.0925 estimate D2E/DX2 ! ! R12 R(3,12) 2.6351 estimate D2E/DX2 ! ! R13 R(3,13) 2.1704 estimate D2E/DX2 ! ! R14 R(3,17) 2.5601 estimate D2E/DX2 ! ! R15 R(4,7) 1.4096 estimate D2E/DX2 ! ! R16 R(4,8) 1.2206 estimate D2E/DX2 ! ! R17 R(4,23) 2.4162 estimate D2E/DX2 ! ! R18 R(5,10) 2.4236 estimate D2E/DX2 ! ! R19 R(5,11) 2.6438 estimate D2E/DX2 ! ! R20 R(6,12) 2.6438 estimate D2E/DX2 ! ! R21 R(6,13) 2.4235 estimate D2E/DX2 ! ! R22 R(7,19) 2.758 estimate D2E/DX2 ! ! R23 R(7,23) 2.758 estimate D2E/DX2 ! ! R24 R(8,23) 2.6929 estimate D2E/DX2 ! ! R25 R(9,19) 2.693 estimate D2E/DX2 ! ! R26 R(10,11) 1.3944 estimate D2E/DX2 ! ! R27 R(10,14) 1.1022 estimate D2E/DX2 ! ! R28 R(10,18) 1.4897 estimate D2E/DX2 ! ! R29 R(11,12) 1.3968 estimate D2E/DX2 ! ! R30 R(11,15) 1.0995 estimate D2E/DX2 ! ! R31 R(12,13) 1.3943 estimate D2E/DX2 ! ! R32 R(12,16) 1.0994 estimate D2E/DX2 ! ! R33 R(13,17) 1.1022 estimate D2E/DX2 ! ! R34 R(13,21) 1.4898 estimate D2E/DX2 ! ! R35 R(18,19) 1.1241 estimate D2E/DX2 ! ! R36 R(18,20) 1.1262 estimate D2E/DX2 ! ! R37 R(18,21) 1.5221 estimate D2E/DX2 ! ! R38 R(21,22) 1.1262 estimate D2E/DX2 ! ! R39 R(21,23) 1.124 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.0518 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.845 estimate D2E/DX2 ! ! A3 A(2,1,19) 92.3496 estimate D2E/DX2 ! ! A4 A(7,1,9) 116.1031 estimate D2E/DX2 ! ! A5 A(1,2,3) 106.9864 estimate D2E/DX2 ! ! A6 A(1,2,5) 120.4137 estimate D2E/DX2 ! ! A7 A(1,2,10) 99.5893 estimate D2E/DX2 ! ! A8 A(1,2,11) 130.9749 estimate D2E/DX2 ! ! A9 A(1,2,14) 89.6267 estimate D2E/DX2 ! ! A10 A(3,2,5) 125.9746 estimate D2E/DX2 ! ! A11 A(3,2,10) 107.4402 estimate D2E/DX2 ! ! A12 A(3,2,11) 89.855 estimate D2E/DX2 ! ! A13 A(3,2,14) 132.704 estimate D2E/DX2 ! ! A14 A(5,2,14) 74.6781 estimate D2E/DX2 ! ! A15 A(11,2,14) 49.4064 estimate D2E/DX2 ! ! A16 A(2,3,4) 106.9814 estimate D2E/DX2 ! ! A17 A(2,3,6) 125.9806 estimate D2E/DX2 ! ! A18 A(2,3,12) 89.8536 estimate D2E/DX2 ! ! A19 A(2,3,13) 107.4353 estimate D2E/DX2 ! ! A20 A(2,3,17) 132.6979 estimate D2E/DX2 ! ! A21 A(4,3,6) 120.416 estimate D2E/DX2 ! ! A22 A(4,3,12) 130.9729 estimate D2E/DX2 ! ! A23 A(4,3,13) 99.5893 estimate D2E/DX2 ! ! A24 A(4,3,17) 89.6285 estimate D2E/DX2 ! ! A25 A(6,3,17) 74.677 estimate D2E/DX2 ! ! A26 A(12,3,17) 49.4037 estimate D2E/DX2 ! ! A27 A(3,4,7) 109.0538 estimate D2E/DX2 ! ! A28 A(3,4,8) 134.8475 estimate D2E/DX2 ! ! A29 A(3,4,23) 92.3503 estimate D2E/DX2 ! ! A30 A(7,4,8) 116.0986 estimate D2E/DX2 ! ! A31 A(1,7,4) 107.9179 estimate D2E/DX2 ! ! A32 A(1,7,23) 100.8929 estimate D2E/DX2 ! ! A33 A(4,7,19) 100.8938 estimate D2E/DX2 ! ! A34 A(19,7,23) 49.1021 estimate D2E/DX2 ! ! A35 A(2,10,18) 99.7991 estimate D2E/DX2 ! ! A36 A(5,10,14) 81.1831 estimate D2E/DX2 ! ! A37 A(5,10,18) 126.1842 estimate D2E/DX2 ! ! A38 A(11,10,14) 120.4814 estimate D2E/DX2 ! ! A39 A(11,10,18) 119.6953 estimate D2E/DX2 ! ! A40 A(14,10,18) 115.8601 estimate D2E/DX2 ! ! A41 A(2,11,12) 90.1457 estimate D2E/DX2 ! ! A42 A(2,11,15) 115.7768 estimate D2E/DX2 ! ! A43 A(5,11,12) 104.2011 estimate D2E/DX2 ! ! A44 A(5,11,15) 91.908 estimate D2E/DX2 ! ! A45 A(10,11,12) 118.1149 estimate D2E/DX2 ! ! A46 A(10,11,15) 120.769 estimate D2E/DX2 ! ! A47 A(12,11,15) 120.3952 estimate D2E/DX2 ! ! A48 A(3,12,11) 90.1457 estimate D2E/DX2 ! ! A49 A(3,12,16) 115.7763 estimate D2E/DX2 ! ! A50 A(6,12,11) 104.199 estimate D2E/DX2 ! ! A51 A(6,12,16) 91.9105 estimate D2E/DX2 ! ! A52 A(11,12,13) 118.1161 estimate D2E/DX2 ! ! A53 A(11,12,16) 120.3908 estimate D2E/DX2 ! ! A54 A(13,12,16) 120.7717 estimate D2E/DX2 ! ! A55 A(3,13,21) 99.8021 estimate D2E/DX2 ! ! A56 A(6,13,17) 81.1881 estimate D2E/DX2 ! ! A57 A(6,13,21) 126.1846 estimate D2E/DX2 ! ! A58 A(12,13,17) 120.4796 estimate D2E/DX2 ! ! A59 A(12,13,21) 119.6961 estimate D2E/DX2 ! ! A60 A(17,13,21) 115.8574 estimate D2E/DX2 ! ! A61 A(10,18,19) 110.249 estimate D2E/DX2 ! ! A62 A(10,18,20) 107.3121 estimate D2E/DX2 ! ! A63 A(10,18,21) 113.5199 estimate D2E/DX2 ! ! A64 A(19,18,20) 106.2818 estimate D2E/DX2 ! ! A65 A(19,18,21) 110.0244 estimate D2E/DX2 ! ! A66 A(20,18,21) 109.158 estimate D2E/DX2 ! ! A67 A(1,19,18) 106.8168 estimate D2E/DX2 ! ! A68 A(7,19,9) 48.3701 estimate D2E/DX2 ! ! A69 A(7,19,18) 112.0332 estimate D2E/DX2 ! ! A70 A(9,19,18) 125.7783 estimate D2E/DX2 ! ! A71 A(13,21,18) 113.5149 estimate D2E/DX2 ! ! A72 A(13,21,22) 107.3183 estimate D2E/DX2 ! ! A73 A(13,21,23) 110.2466 estimate D2E/DX2 ! ! A74 A(18,21,22) 109.1532 estimate D2E/DX2 ! ! A75 A(18,21,23) 110.0249 estimate D2E/DX2 ! ! A76 A(22,21,23) 106.2881 estimate D2E/DX2 ! ! A77 A(4,23,21) 106.8207 estimate D2E/DX2 ! ! A78 A(7,23,8) 48.3711 estimate D2E/DX2 ! ! A79 A(7,23,21) 112.0367 estimate D2E/DX2 ! ! A80 A(8,23,21) 125.7845 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.5723 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -153.6405 estimate D2E/DX2 ! ! D3 D(7,1,2,10) 111.1082 estimate D2E/DX2 ! ! D4 D(7,1,2,11) 104.6046 estimate D2E/DX2 ! ! D5 D(7,1,2,14) 134.433 estimate D2E/DX2 ! ! D6 D(9,1,2,3) 179.262 estimate D2E/DX2 ! ! D7 D(9,1,2,5) 26.1938 estimate D2E/DX2 ! ! D8 D(9,1,2,10) -69.0575 estimate D2E/DX2 ! ! D9 D(9,1,2,11) -75.561 estimate D2E/DX2 ! ! D10 D(9,1,2,14) -45.7327 estimate D2E/DX2 ! ! D11 D(19,1,2,3) -89.4367 estimate D2E/DX2 ! ! D12 D(19,1,2,5) 117.4951 estimate D2E/DX2 ! ! D13 D(19,1,2,10) 22.2437 estimate D2E/DX2 ! ! D14 D(19,1,2,11) 15.7402 estimate D2E/DX2 ! ! D15 D(19,1,2,14) 45.5686 estimate D2E/DX2 ! ! D16 D(2,1,7,4) 0.9282 estimate D2E/DX2 ! ! D17 D(2,1,7,23) -62.0278 estimate D2E/DX2 ! ! D18 D(9,1,7,4) -178.941 estimate D2E/DX2 ! ! D19 D(9,1,7,23) 118.103 estimate D2E/DX2 ! ! D20 D(2,1,19,18) 4.0146 estimate D2E/DX2 ! ! D21 D(1,2,3,4) 0.002 estimate D2E/DX2 ! ! D22 D(1,2,3,6) -151.1459 estimate D2E/DX2 ! ! D23 D(1,2,3,12) 133.2232 estimate D2E/DX2 ! ! D24 D(1,2,3,13) 106.1711 estimate D2E/DX2 ! ! D25 D(1,2,3,17) 105.8178 estimate D2E/DX2 ! ! D26 D(5,2,3,4) 151.1429 estimate D2E/DX2 ! ! D27 D(5,2,3,6) -0.005 estimate D2E/DX2 ! ! D28 D(5,2,3,12) -75.6359 estimate D2E/DX2 ! ! D29 D(5,2,3,13) -102.688 estimate D2E/DX2 ! ! D30 D(5,2,3,17) -103.0412 estimate D2E/DX2 ! ! D31 D(10,2,3,4) -106.1712 estimate D2E/DX2 ! ! D32 D(10,2,3,6) 102.6809 estimate D2E/DX2 ! ! D33 D(10,2,3,12) 27.05 estimate D2E/DX2 ! ! D34 D(10,2,3,13) -0.002 estimate D2E/DX2 ! ! D35 D(10,2,3,17) -0.3553 estimate D2E/DX2 ! ! D36 D(11,2,3,4) -133.2233 estimate D2E/DX2 ! ! D37 D(11,2,3,6) 75.6288 estimate D2E/DX2 ! ! D38 D(11,2,3,12) -0.0021 estimate D2E/DX2 ! ! D39 D(11,2,3,13) -27.0542 estimate D2E/DX2 ! ! D40 D(11,2,3,17) -27.4075 estimate D2E/DX2 ! ! D41 D(14,2,3,4) -105.82 estimate D2E/DX2 ! ! D42 D(14,2,3,6) 103.0321 estimate D2E/DX2 ! ! D43 D(14,2,3,12) 27.4012 estimate D2E/DX2 ! ! D44 D(14,2,3,13) 0.3491 estimate D2E/DX2 ! ! D45 D(14,2,3,17) -0.0042 estimate D2E/DX2 ! ! D46 D(1,2,10,18) -49.9229 estimate D2E/DX2 ! ! D47 D(3,2,10,18) 61.4007 estimate D2E/DX2 ! ! D48 D(1,2,11,12) -112.6242 estimate D2E/DX2 ! ! D49 D(1,2,11,15) 123.1052 estimate D2E/DX2 ! ! D50 D(3,2,11,12) 0.004 estimate D2E/DX2 ! ! D51 D(3,2,11,15) -124.2665 estimate D2E/DX2 ! ! D52 D(14,2,11,12) -153.5461 estimate D2E/DX2 ! ! D53 D(14,2,11,15) 82.1834 estimate D2E/DX2 ! ! D54 D(2,3,4,7) 0.569 estimate D2E/DX2 ! ! D55 D(2,3,4,8) -179.274 estimate D2E/DX2 ! ! D56 D(2,3,4,23) 89.4322 estimate D2E/DX2 ! ! D57 D(6,3,4,7) 153.6451 estimate D2E/DX2 ! ! D58 D(6,3,4,8) -26.1979 estimate D2E/DX2 ! ! D59 D(6,3,4,23) -117.4916 estimate D2E/DX2 ! ! D60 D(12,3,4,7) -104.6001 estimate D2E/DX2 ! ! D61 D(12,3,4,8) 75.5569 estimate D2E/DX2 ! ! D62 D(12,3,4,23) -15.7369 estimate D2E/DX2 ! ! D63 D(13,3,4,7) -111.1047 estimate D2E/DX2 ! ! D64 D(13,3,4,8) 69.0523 estimate D2E/DX2 ! ! D65 D(13,3,4,23) -22.2415 estimate D2E/DX2 ! ! D66 D(17,3,4,7) -134.429 estimate D2E/DX2 ! ! D67 D(17,3,4,8) 45.728 estimate D2E/DX2 ! ! D68 D(17,3,4,23) -45.5657 estimate D2E/DX2 ! ! D69 D(2,3,12,11) 0.004 estimate D2E/DX2 ! ! D70 D(2,3,12,16) 124.2692 estimate D2E/DX2 ! ! D71 D(4,3,12,11) 112.6235 estimate D2E/DX2 ! ! D72 D(4,3,12,16) -123.1113 estimate D2E/DX2 ! ! D73 D(17,3,12,11) 153.5482 estimate D2E/DX2 ! ! D74 D(17,3,12,16) -82.1867 estimate D2E/DX2 ! ! D75 D(2,3,13,21) -61.398 estimate D2E/DX2 ! ! D76 D(4,3,13,21) 49.9188 estimate D2E/DX2 ! ! D77 D(3,4,7,1) -0.927 estimate D2E/DX2 ! ! D78 D(3,4,7,19) 62.0288 estimate D2E/DX2 ! ! D79 D(8,4,7,1) 178.949 estimate D2E/DX2 ! ! D80 D(8,4,7,19) -118.0951 estimate D2E/DX2 ! ! D81 D(3,4,23,21) -4.0165 estimate D2E/DX2 ! ! D82 D(2,5,10,11) -110.5509 estimate D2E/DX2 ! ! D83 D(3,6,12,13) -59.1543 estimate D2E/DX2 ! ! D84 D(4,7,19,9) -137.5499 estimate D2E/DX2 ! ! D85 D(4,7,19,18) -18.5944 estimate D2E/DX2 ! ! D86 D(23,7,19,9) -172.7273 estimate D2E/DX2 ! ! D87 D(23,7,19,18) -53.7719 estimate D2E/DX2 ! ! D88 D(1,7,23,8) 137.5533 estimate D2E/DX2 ! ! D89 D(1,7,23,21) 18.5923 estimate D2E/DX2 ! ! D90 D(19,7,23,8) 172.7317 estimate D2E/DX2 ! ! D91 D(19,7,23,21) 53.7707 estimate D2E/DX2 ! ! D92 D(14,10,11,12) 168.9634 estimate D2E/DX2 ! ! D93 D(14,10,11,15) -1.347 estimate D2E/DX2 ! ! D94 D(18,10,11,12) -34.3556 estimate D2E/DX2 ! ! D95 D(18,10,11,15) 155.334 estimate D2E/DX2 ! ! D96 D(2,10,18,19) 57.9649 estimate D2E/DX2 ! ! D97 D(2,10,18,20) 173.3053 estimate D2E/DX2 ! ! D98 D(2,10,18,21) -65.9942 estimate D2E/DX2 ! ! D99 D(5,10,18,19) 52.8091 estimate D2E/DX2 ! ! D100 D(5,10,18,20) 168.1495 estimate D2E/DX2 ! ! D101 D(5,10,18,21) -71.15 estimate D2E/DX2 ! ! D102 D(11,10,18,19) 156.8361 estimate D2E/DX2 ! ! D103 D(11,10,18,20) -87.8235 estimate D2E/DX2 ! ! D104 D(11,10,18,21) 32.877 estimate D2E/DX2 ! ! D105 D(14,10,18,19) -45.4421 estimate D2E/DX2 ! ! D106 D(14,10,18,20) 69.8983 estimate D2E/DX2 ! ! D107 D(14,10,18,21) -169.4012 estimate D2E/DX2 ! ! D108 D(2,11,12,3) -0.0021 estimate D2E/DX2 ! ! D109 D(2,11,12,6) -19.5236 estimate D2E/DX2 ! ! D110 D(2,11,12,13) 49.9697 estimate D2E/DX2 ! ! D111 D(2,11,12,16) -120.3748 estimate D2E/DX2 ! ! D112 D(5,11,12,3) 19.5214 estimate D2E/DX2 ! ! D113 D(5,11,12,6) 0.0 estimate D2E/DX2 ! ! D114 D(5,11,12,13) 69.4933 estimate D2E/DX2 ! ! D115 D(5,11,12,16) -100.8512 estimate D2E/DX2 ! ! D116 D(10,11,12,3) -49.9754 estimate D2E/DX2 ! ! D117 D(10,11,12,6) -69.4968 estimate D2E/DX2 ! ! D118 D(10,11,12,13) -0.0035 estimate D2E/DX2 ! ! D119 D(10,11,12,16) -170.348 estimate D2E/DX2 ! ! D120 D(15,11,12,3) 120.3726 estimate D2E/DX2 ! ! D121 D(15,11,12,6) 100.8512 estimate D2E/DX2 ! ! D122 D(15,11,12,13) 170.3444 estimate D2E/DX2 ! ! D123 D(15,11,12,16) 0.0 estimate D2E/DX2 ! ! D124 D(11,12,13,17) -168.9676 estimate D2E/DX2 ! ! D125 D(11,12,13,21) 34.3626 estimate D2E/DX2 ! ! D126 D(16,12,13,17) 1.3384 estimate D2E/DX2 ! ! D127 D(16,12,13,21) -155.3314 estimate D2E/DX2 ! ! D128 D(3,13,21,18) 65.9944 estimate D2E/DX2 ! ! D129 D(3,13,21,22) -173.3099 estimate D2E/DX2 ! ! D130 D(3,13,21,23) -57.9598 estimate D2E/DX2 ! ! D131 D(6,13,21,18) 71.1509 estimate D2E/DX2 ! ! D132 D(6,13,21,22) -168.1534 estimate D2E/DX2 ! ! D133 D(6,13,21,23) -52.8033 estimate D2E/DX2 ! ! D134 D(12,13,21,18) -32.8818 estimate D2E/DX2 ! ! D135 D(12,13,21,22) 87.8139 estimate D2E/DX2 ! ! D136 D(12,13,21,23) -156.836 estimate D2E/DX2 ! ! D137 D(17,13,21,18) 169.4069 estimate D2E/DX2 ! ! D138 D(17,13,21,22) -69.8974 estimate D2E/DX2 ! ! D139 D(17,13,21,23) 45.4527 estimate D2E/DX2 ! ! D140 D(10,18,19,1) -42.4424 estimate D2E/DX2 ! ! D141 D(10,18,19,7) -74.606 estimate D2E/DX2 ! ! D142 D(10,18,19,9) -20.8847 estimate D2E/DX2 ! ! D143 D(20,18,19,1) -158.4301 estimate D2E/DX2 ! ! D144 D(20,18,19,7) 169.4063 estimate D2E/DX2 ! ! D145 D(20,18,19,9) -136.8723 estimate D2E/DX2 ! ! D146 D(21,18,19,1) 83.5141 estimate D2E/DX2 ! ! D147 D(21,18,19,7) 51.3505 estimate D2E/DX2 ! ! D148 D(21,18,19,9) 105.0718 estimate D2E/DX2 ! ! D149 D(10,18,21,13) 0.0012 estimate D2E/DX2 ! ! D150 D(10,18,21,22) -119.6546 estimate D2E/DX2 ! ! D151 D(10,18,21,23) 124.0759 estimate D2E/DX2 ! ! D152 D(19,18,21,13) -124.0798 estimate D2E/DX2 ! ! D153 D(19,18,21,22) 116.2643 estimate D2E/DX2 ! ! D154 D(19,18,21,23) -0.0052 estimate D2E/DX2 ! ! D155 D(20,18,21,13) 119.6559 estimate D2E/DX2 ! ! D156 D(20,18,21,22) 0.0 estimate D2E/DX2 ! ! D157 D(20,18,21,23) -116.2695 estimate D2E/DX2 ! ! D158 D(13,21,23,4) 42.439 estimate D2E/DX2 ! ! D159 D(13,21,23,7) 74.6046 estimate D2E/DX2 ! ! D160 D(13,21,23,8) 20.8801 estimate D2E/DX2 ! ! D161 D(18,21,23,4) -83.5097 estimate D2E/DX2 ! ! D162 D(18,21,23,7) -51.3442 estimate D2E/DX2 ! ! D163 D(18,21,23,8) -105.0686 estimate D2E/DX2 ! ! D164 D(22,21,23,4) 158.4363 estimate D2E/DX2 ! ! D165 D(22,21,23,7) -169.3982 estimate D2E/DX2 ! ! D166 D(22,21,23,8) 136.8774 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425100 -1.139800 -0.238400 2 6 0 -0.292100 -0.705100 -1.099800 3 6 0 -0.292100 0.705100 -1.099900 4 6 0 -1.425100 1.139800 -0.238500 5 1 0 0.066100 -1.347000 -1.908200 6 1 0 0.066100 1.346900 -1.908200 7 8 0 -2.077200 0.000000 0.274000 8 8 0 -1.885900 2.218800 0.098000 9 8 0 -1.885900 -2.218800 0.098000 10 6 0 1.370600 -1.355500 0.134300 11 6 0 2.306600 -0.698400 -0.663500 12 6 0 2.306600 0.698400 -0.663500 13 6 0 1.370600 1.355500 0.134200 14 1 0 1.211700 -2.441300 0.030800 15 1 0 2.915000 -1.254700 -1.391000 16 1 0 2.915000 1.254600 -1.391000 17 1 0 1.211800 2.441300 0.030700 18 6 0 0.965800 -0.761000 1.438900 19 1 0 -0.045000 -1.145900 1.744900 20 1 0 1.692800 -1.130600 2.215600 21 6 0 0.965800 0.761100 1.438900 22 1 0 1.692800 1.130600 2.215600 23 1 0 -0.045000 1.146000 1.744800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488174 0.000000 3 C 2.330135 1.410200 0.000000 4 C 2.279600 2.330061 1.488174 0.000000 5 H 2.248297 1.092636 2.234451 3.346005 0.000000 6 H 3.345981 2.234395 1.092503 2.248214 2.693900 7 O 1.409586 2.360312 2.360371 1.409622 3.342176 8 O 3.406713 3.538943 2.503288 1.220578 4.533219 9 O 1.220550 2.503240 3.538976 3.406723 2.931753 10 C 2.828669 2.170390 2.921283 3.765825 2.423551 11 C 3.781683 2.635080 2.985548 4.181530 2.643823 12 C 4.181540 2.985534 2.635096 3.781672 3.279143 13 C 3.765806 2.921198 2.170390 2.828669 3.629962 14 H 2.952810 2.560090 3.666024 4.455279 2.503919 15 H 4.492010 3.266856 3.769754 5.089043 2.896937 16 H 5.089018 3.769710 3.266830 4.491982 3.892563 17 H 4.455326 3.666003 2.560149 2.952899 4.407174 18 C 2.945034 2.833802 3.190183 3.484697 3.515101 19 H 2.416235 2.889235 3.402961 3.326105 3.660317 20 H 3.967808 3.887513 4.278103 4.571501 4.438323 21 C 3.484704 3.190149 2.833894 2.945078 4.056676 22 H 4.571448 4.278025 3.887598 3.967870 5.078423 23 H 3.326055 3.402849 2.889251 2.416235 4.424003 6 7 8 9 10 6 H 0.000000 7 O 3.342136 0.000000 8 O 2.931783 2.233975 0.000000 9 O 4.533140 2.233975 4.437600 0.000000 10 C 3.629944 3.707320 4.835466 3.369183 0.000000 11 C 3.279081 4.537000 5.164010 4.524219 1.394404 12 C 2.643799 4.537000 4.524219 5.164010 2.393969 13 C 2.423467 3.707324 3.369182 4.835465 2.711000 14 H 4.407106 4.103164 5.596086 3.106308 1.102236 15 H 3.892563 5.410042 6.109907 5.118130 2.172987 16 H 2.896937 5.410019 5.118148 6.109850 3.394751 17 H 2.503932 4.103250 3.106410 5.596142 3.801531 18 C 4.056573 3.346037 4.336982 3.472087 1.489723 19 H 4.423973 2.757983 4.174015 2.693011 2.154504 20 H 5.078374 4.388732 5.339457 4.298314 2.118066 21 C 3.515068 3.346060 3.472045 4.337051 2.519095 22 H 4.438318 4.388732 4.298314 5.339457 3.258269 23 H 3.660207 2.757971 2.692910 4.174056 3.294713 11 12 13 14 15 11 C 0.000000 12 C 1.396800 0.000000 13 C 2.393935 1.394346 0.000000 14 H 2.172224 3.396848 3.801530 0.000000 15 H 1.099489 2.171176 3.394783 2.516101 0.000000 16 H 2.171086 1.099439 2.172921 4.310733 2.509300 17 H 3.396795 2.172142 1.102221 4.882600 4.310747 18 C 2.494343 2.889235 2.519063 2.206042 3.471520 19 H 3.395684 3.838210 3.294735 2.489075 4.313619 20 H 2.975359 3.465719 3.258333 2.592825 3.810084 21 C 2.889285 2.494346 1.489771 3.506933 3.983863 22 H 3.465719 2.975359 2.118164 4.214650 4.493439 23 H 3.838195 3.395626 2.154494 4.169630 4.935403 16 17 18 19 20 16 H 0.000000 17 H 2.516024 0.000000 18 C 3.983762 3.506889 0.000000 19 H 4.935369 4.169656 1.124055 0.000000 20 H 4.493386 4.214691 1.126231 1.800484 0.000000 21 C 3.471492 2.206041 1.522100 2.179909 2.170327 22 H 3.810080 2.592891 2.170240 2.902406 2.261200 23 H 4.313541 2.489074 2.179895 2.291900 2.902500 21 22 23 21 C 0.000000 22 H 1.126198 0.000000 23 H 1.124028 1.800511 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 1.425096 1.139796 -0.238402 2 6 0 0.292093 0.705103 -1.099802 3 6 0 0.292084 -0.705097 -1.099902 4 6 0 1.425081 -1.139804 -0.238502 5 1 0 -0.066103 1.347006 -1.908202 6 1 0 -0.066120 -1.346894 -1.908202 7 8 0 2.077188 -0.000008 0.273998 8 8 0 1.885874 -2.218807 0.097998 9 8 0 1.885903 2.218793 0.097998 10 6 0 -1.370603 1.355514 0.134298 11 6 0 -2.306607 0.698420 -0.663502 12 6 0 -2.306616 -0.698380 -0.663502 13 6 0 -1.370620 -1.355486 0.134198 14 1 0 -1.211696 2.441313 0.030798 15 1 0 -2.915004 1.254724 -1.391002 16 1 0 -2.915020 -1.254576 -1.391002 17 1 0 -1.211827 -2.441287 0.030698 18 6 0 -0.965807 0.761012 1.438898 19 1 0 0.044996 1.145905 1.744898 20 1 0 -1.692804 1.130616 2.215598 21 6 0 -0.965817 -0.761088 1.438898 22 1 0 -1.692819 -1.130584 2.215598 23 1 0 0.044981 -1.145995 1.744798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200635 0.8808792 0.6754251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5606476941 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=895364. SCF Done: E(RAM1) = -0.504198157927E-01 A.U. after 17 cycles Convg = 0.4092D-08 -V/T = 0.9989 ********************************************************************** 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 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03384 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205231 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205186 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677307 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829376 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 7 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 6.264497 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263281 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263278 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080685 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148972 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148965 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 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 4.080699 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861884 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151535 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892498 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897100 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151509 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897094 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892495 Mulliken atomic charges: 1 1 C 0.322709 2 C -0.205231 3 C -0.205186 4 C 0.322693 5 H 0.170624 6 H 0.170622 7 O -0.264497 8 O -0.263281 9 O -0.263278 10 C -0.080685 11 C -0.148972 12 C -0.148965 13 C -0.080699 14 H 0.138116 15 H 0.140082 16 H 0.140073 17 H 0.138106 18 C -0.151535 19 H 0.107502 20 H 0.102900 21 C -0.151509 22 H 0.102906 23 H 0.107505 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322709 2 C -0.034607 3 C -0.034564 4 C 0.322693 7 O -0.264497 8 O -0.263281 9 O -0.263278 10 C 0.057432 11 C -0.008890 12 C -0.008892 13 C 0.057407 18 C 0.058867 21 C 0.058901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0003 Z= -1.7788 Tot= 5.5639 N-N= 4.705606476941D+02 E-N=-8.432730136457D+02 KE=-4.715039648841D+01 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 0.000014516 -0.000051874 -0.000011229 2 6 0.000031151 0.000057533 -0.000043017 3 6 -0.000013675 -0.000120811 0.000047025 4 6 -0.000019195 0.000099660 0.000030633 5 1 -0.000014858 0.000020854 0.000033726 6 1 0.000012427 0.000028054 -0.000034694 7 8 -0.000027021 0.000017396 0.000013805 8 8 0.000025555 -0.000077905 -0.000026316 9 8 0.000002375 0.000024772 -0.000001446 10 6 0.000006946 0.000020511 -0.000050160 11 6 -0.000015218 0.000029816 0.000018854 12 6 0.000005230 -0.000089650 -0.000005958 13 6 -0.000020015 0.000006295 0.000027150 14 1 0.000002246 -0.000009832 0.000003280 15 1 -0.000002514 0.000002099 0.000004027 16 1 0.000017320 0.000021220 -0.000019460 17 1 -0.000006256 0.000020962 0.000000811 18 6 -0.000000066 -0.000005004 0.000058747 19 1 0.000020376 0.000007380 -0.000010062 20 1 -0.000023562 0.000018088 -0.000023217 21 6 0.000009721 -0.000017944 0.000006455 22 1 -0.000015693 -0.000000782 -0.000018202 23 1 0.000010212 -0.000000839 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120811 RMS 0.000032456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069507 RMS 0.000008956 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01184 0.01188 0.01402 0.01912 0.02039 Eigenvalues --- 0.02126 0.02199 0.02348 0.02550 0.02554 Eigenvalues --- 0.02670 0.02785 0.02893 0.02922 0.03402 Eigenvalues --- 0.03652 0.03726 0.04001 0.04227 0.04241 Eigenvalues --- 0.04402 0.04664 0.04833 0.05088 0.05416 Eigenvalues --- 0.06403 0.07227 0.07706 0.07836 0.08048 Eigenvalues --- 0.08543 0.08627 0.09212 0.10392 0.10903 Eigenvalues --- 0.11207 0.13085 0.15703 0.16481 0.17864 Eigenvalues --- 0.19581 0.21229 0.22289 0.23808 0.26479 Eigenvalues --- 0.26866 0.27530 0.28100 0.28320 0.28798 Eigenvalues --- 0.29321 0.30940 0.30943 0.32815 0.33023 Eigenvalues --- 0.33739 0.33744 0.33928 0.36013 0.37654 Eigenvalues --- 0.43337 0.79656 0.80003 RFO step: Lambda=-6.92387434D-08 EMin= 1.18403835D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81224 0.00001 0.00000 0.00001 0.00001 2.81225 R2 2.66373 0.00001 0.00000 0.00007 0.00007 2.66380 R3 2.30651 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R4 4.56602 0.00000 0.00000 0.00001 0.00001 4.56603 R5 2.66489 -0.00005 0.00000 -0.00016 -0.00016 2.66473 R6 2.06478 -0.00003 0.00000 -0.00011 -0.00011 2.06467 R7 4.10144 0.00000 0.00000 -0.00011 -0.00011 4.10134 R8 4.97958 -0.00001 0.00000 -0.00005 -0.00005 4.97953 R9 4.83787 0.00000 0.00000 0.00000 0.00000 4.83787 R10 2.81224 0.00002 0.00000 0.00002 0.00002 2.81226 R11 2.06453 0.00004 0.00000 0.00013 0.00013 2.06466 R12 4.97961 0.00000 0.00000 -0.00002 -0.00002 4.97959 R13 4.10144 0.00000 0.00000 -0.00004 -0.00004 4.10141 R14 4.83798 0.00001 0.00000 0.00003 0.00003 4.83801 R15 2.66380 -0.00001 0.00000 0.00001 0.00001 2.66381 R16 2.30656 -0.00007 0.00000 -0.00009 -0.00009 2.30647 R17 4.56602 0.00000 0.00000 -0.00009 -0.00009 4.56594 R18 4.57985 -0.00001 0.00000 -0.00013 -0.00013 4.57972 R19 4.99610 -0.00001 0.00000 -0.00002 -0.00002 4.99608 R20 4.99606 0.00001 0.00000 0.00001 0.00001 4.99606 R21 4.57969 0.00001 0.00000 0.00002 0.00002 4.57971 R22 5.21183 0.00000 0.00000 0.00004 0.00004 5.21187 R23 5.21181 0.00000 0.00000 -0.00001 -0.00001 5.21180 R24 5.08886 -0.00001 0.00000 0.00008 0.00008 5.08894 R25 5.08905 0.00000 0.00000 0.00001 0.00001 5.08907 R26 2.63504 -0.00002 0.00000 -0.00006 -0.00006 2.63498 R27 2.08292 0.00001 0.00000 0.00003 0.00003 2.08295 R28 2.81517 0.00002 0.00000 0.00007 0.00007 2.81524 R29 2.63957 -0.00005 0.00000 -0.00010 -0.00010 2.63947 R30 2.07773 -0.00001 0.00000 -0.00002 -0.00002 2.07772 R31 2.63493 0.00003 0.00000 0.00008 0.00008 2.63501 R32 2.07764 0.00003 0.00000 0.00010 0.00010 2.07774 R33 2.08290 0.00001 0.00000 0.00006 0.00006 2.08295 R34 2.81526 -0.00001 0.00000 -0.00003 -0.00003 2.81523 R35 2.12416 -0.00002 0.00000 -0.00007 -0.00007 2.12409 R36 2.12827 -0.00004 0.00000 -0.00012 -0.00012 2.12815 R37 2.87635 -0.00002 0.00000 -0.00005 -0.00005 2.87630 R38 2.12821 -0.00002 0.00000 -0.00007 -0.00007 2.12813 R39 2.12411 -0.00002 0.00000 -0.00003 -0.00003 2.12408 A1 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A2 2.35349 0.00001 0.00000 0.00004 0.00004 2.35353 A3 1.61180 0.00000 0.00000 0.00000 0.00000 1.61180 A4 2.02638 -0.00001 0.00000 -0.00004 -0.00004 2.02634 A5 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A6 2.10162 0.00000 0.00000 -0.00004 -0.00004 2.10158 A7 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A8 2.28594 -0.00001 0.00000 -0.00001 -0.00001 2.28593 A9 1.56428 0.00000 0.00000 -0.00001 -0.00001 1.56428 A10 2.19867 0.00000 0.00000 0.00004 0.00004 2.19871 A11 1.87518 0.00000 0.00000 0.00000 0.00000 1.87518 A12 1.56827 0.00000 0.00000 0.00001 0.00001 1.56828 A13 2.31612 0.00000 0.00000 0.00000 0.00000 2.31612 A14 1.30338 0.00000 0.00000 0.00000 0.00000 1.30338 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0.79330 0.00000 0.00000 -0.00004 -0.00004 0.79326 D140 -0.74076 0.00000 0.00000 0.00003 0.00003 -0.74073 D141 -1.30212 0.00000 0.00000 0.00001 0.00001 -1.30211 D142 -0.36451 0.00000 0.00000 0.00001 0.00001 -0.36450 D143 -2.76513 0.00000 0.00000 -0.00004 -0.00004 -2.76517 D144 2.95670 0.00000 0.00000 -0.00005 -0.00005 2.95665 D145 -2.38887 0.00000 0.00000 -0.00006 -0.00006 -2.38893 D146 1.45760 0.00000 0.00000 -0.00002 -0.00002 1.45758 D147 0.89624 0.00000 0.00000 -0.00003 -0.00003 0.89621 D148 1.83385 -0.00001 0.00000 -0.00004 -0.00004 1.83381 D149 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D150 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D151 2.16553 0.00000 0.00000 -0.00001 -0.00001 2.16552 D152 -2.16560 0.00000 0.00000 0.00000 0.00000 -2.16560 D153 2.02919 0.00000 0.00000 0.00002 0.00002 2.02921 D154 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D155 2.08839 0.00000 0.00000 -0.00002 -0.00002 2.08837 D156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D157 -2.02929 0.00000 0.00000 0.00000 0.00000 -2.02928 D158 0.74070 0.00000 0.00000 0.00002 0.00002 0.74073 D159 1.30210 0.00000 0.00000 0.00003 0.00003 1.30213 D160 0.36443 0.00001 0.00000 0.00006 0.00006 0.36448 D161 -1.45752 0.00000 0.00000 -0.00001 -0.00001 -1.45753 D162 -0.89612 0.00000 0.00000 0.00000 0.00000 -0.89613 D163 -1.83379 0.00001 0.00000 0.00002 0.00002 -1.83377 D164 2.76524 -0.00001 0.00000 -0.00006 -0.00006 2.76518 D165 -2.95656 -0.00001 0.00000 -0.00005 -0.00005 -2.95661 D166 2.38896 0.00001 0.00000 -0.00003 -0.00003 2.38894 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.461979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(1,19) 2.4162 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4102 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,11) 2.6351 -DE/DX = 0.0 ! ! R9 R(2,14) 2.5601 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R11 R(3,6) 1.0925 -DE/DX = 0.0 ! ! R12 R(3,12) 2.6351 -DE/DX = 0.0 ! ! R13 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R14 R(3,17) 2.5601 -DE/DX = 0.0 ! ! R15 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R16 R(4,8) 1.2206 -DE/DX = -0.0001 ! ! R17 R(4,23) 2.4162 -DE/DX = 0.0 ! ! R18 R(5,10) 2.4236 -DE/DX = 0.0 ! ! R19 R(5,11) 2.6438 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6438 -DE/DX = 0.0 ! ! R21 R(6,13) 2.4235 -DE/DX = 0.0 ! ! R22 R(7,19) 2.758 -DE/DX = 0.0 ! ! R23 R(7,23) 2.758 -DE/DX = 0.0 ! ! R24 R(8,23) 2.6929 -DE/DX = 0.0 ! ! R25 R(9,19) 2.693 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R28 R(10,18) 1.4897 -DE/DX = 0.0 ! ! R29 R(11,12) 1.3968 -DE/DX = -0.0001 ! ! R30 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R31 R(12,13) 1.3943 -DE/DX = 0.0 ! ! R32 R(12,16) 1.0994 -DE/DX = 0.0 ! ! R33 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R34 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R35 R(18,19) 1.1241 -DE/DX = 0.0 ! ! R36 R(18,20) 1.1262 -DE/DX = 0.0 ! ! R37 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R38 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R39 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0518 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.845 -DE/DX = 0.0 ! ! A3 A(2,1,19) 92.3496 -DE/DX = 0.0 ! ! A4 A(7,1,9) 116.1031 -DE/DX = 0.0 ! ! A5 A(1,2,3) 106.9864 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.4137 -DE/DX = 0.0 ! ! A7 A(1,2,10) 99.5893 -DE/DX = 0.0 ! ! A8 A(1,2,11) 130.9749 -DE/DX = 0.0 ! ! A9 A(1,2,14) 89.6267 -DE/DX = 0.0 ! ! A10 A(3,2,5) 125.9746 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.4402 -DE/DX = 0.0 ! ! A12 A(3,2,11) 89.855 -DE/DX = 0.0 ! ! A13 A(3,2,14) 132.704 -DE/DX = 0.0 ! ! A14 A(5,2,14) 74.6781 -DE/DX = 0.0 ! ! A15 A(11,2,14) 49.4064 -DE/DX = 0.0 ! ! A16 A(2,3,4) 106.9814 -DE/DX = 0.0 ! ! A17 A(2,3,6) 125.9806 -DE/DX = 0.0 ! ! A18 A(2,3,12) 89.8536 -DE/DX = 0.0 ! ! A19 A(2,3,13) 107.4353 -DE/DX = 0.0 ! ! A20 A(2,3,17) 132.6979 -DE/DX = 0.0 ! ! A21 A(4,3,6) 120.416 -DE/DX = 0.0 ! ! A22 A(4,3,12) 130.9729 -DE/DX = 0.0 ! ! A23 A(4,3,13) 99.5893 -DE/DX = 0.0 ! ! A24 A(4,3,17) 89.6285 -DE/DX = 0.0 ! ! A25 A(6,3,17) 74.677 -DE/DX = 0.0 ! ! A26 A(12,3,17) 49.4037 -DE/DX = 0.0 ! ! A27 A(3,4,7) 109.0538 -DE/DX = 0.0 ! ! A28 A(3,4,8) 134.8475 -DE/DX = 0.0 ! ! A29 A(3,4,23) 92.3503 -DE/DX = 0.0 ! ! A30 A(7,4,8) 116.0986 -DE/DX = 0.0 ! ! A31 A(1,7,4) 107.9179 -DE/DX = 0.0 ! ! A32 A(1,7,23) 100.8929 -DE/DX = 0.0 ! ! A33 A(4,7,19) 100.8938 -DE/DX = 0.0 ! ! A34 A(19,7,23) 49.1021 -DE/DX = 0.0 ! ! A35 A(2,10,18) 99.7991 -DE/DX = 0.0 ! ! A36 A(5,10,14) 81.1831 -DE/DX = 0.0 ! ! A37 A(5,10,18) 126.1842 -DE/DX = 0.0 ! ! A38 A(11,10,14) 120.4814 -DE/DX = 0.0 ! ! A39 A(11,10,18) 119.6953 -DE/DX = 0.0 ! ! A40 A(14,10,18) 115.8601 -DE/DX = 0.0 ! ! A41 A(2,11,12) 90.1457 -DE/DX = 0.0 ! ! A42 A(2,11,15) 115.7768 -DE/DX = 0.0 ! ! A43 A(5,11,12) 104.2011 -DE/DX = 0.0 ! ! A44 A(5,11,15) 91.908 -DE/DX = 0.0 ! ! A45 A(10,11,12) 118.1149 -DE/DX = 0.0 ! ! A46 A(10,11,15) 120.769 -DE/DX = 0.0 ! ! A47 A(12,11,15) 120.3952 -DE/DX = 0.0 ! ! A48 A(3,12,11) 90.1457 -DE/DX = 0.0 ! ! A49 A(3,12,16) 115.7763 -DE/DX = 0.0 ! ! A50 A(6,12,11) 104.199 -DE/DX = 0.0 ! ! A51 A(6,12,16) 91.9105 -DE/DX = 0.0 ! ! A52 A(11,12,13) 118.1161 -DE/DX = 0.0 ! ! A53 A(11,12,16) 120.3908 -DE/DX = 0.0 ! ! A54 A(13,12,16) 120.7717 -DE/DX = 0.0 ! ! A55 A(3,13,21) 99.8021 -DE/DX = 0.0 ! ! A56 A(6,13,17) 81.1881 -DE/DX = 0.0 ! ! A57 A(6,13,21) 126.1846 -DE/DX = 0.0 ! ! A58 A(12,13,17) 120.4796 -DE/DX = 0.0 ! ! A59 A(12,13,21) 119.6961 -DE/DX = 0.0 ! ! A60 A(17,13,21) 115.8574 -DE/DX = 0.0 ! ! A61 A(10,18,19) 110.249 -DE/DX = 0.0 ! ! A62 A(10,18,20) 107.3121 -DE/DX = 0.0 ! ! A63 A(10,18,21) 113.5199 -DE/DX = 0.0 ! ! A64 A(19,18,20) 106.2818 -DE/DX = 0.0 ! ! A65 A(19,18,21) 110.0244 -DE/DX = 0.0 ! ! A66 A(20,18,21) 109.158 -DE/DX = 0.0 ! ! A67 A(1,19,18) 106.8168 -DE/DX = 0.0 ! ! A68 A(7,19,9) 48.3701 -DE/DX = 0.0 ! ! A69 A(7,19,18) 112.0332 -DE/DX = 0.0 ! ! A70 A(9,19,18) 125.7783 -DE/DX = 0.0 ! ! A71 A(13,21,18) 113.5149 -DE/DX = 0.0 ! ! A72 A(13,21,22) 107.3183 -DE/DX = 0.0 ! ! A73 A(13,21,23) 110.2466 -DE/DX = 0.0 ! ! A74 A(18,21,22) 109.1532 -DE/DX = 0.0 ! ! A75 A(18,21,23) 110.0249 -DE/DX = 0.0 ! ! A76 A(22,21,23) 106.2881 -DE/DX = 0.0 ! ! A77 A(4,23,21) 106.8207 -DE/DX = 0.0 ! ! A78 A(7,23,8) 48.3711 -DE/DX = 0.0 ! ! A79 A(7,23,21) 112.0367 -DE/DX = 0.0 ! ! A80 A(8,23,21) 125.7845 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.5723 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6405 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 111.1082 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 104.6046 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) 134.433 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) 179.262 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 26.1938 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) -69.0575 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) -75.561 -DE/DX = 0.0 ! ! D10 D(9,1,2,14) -45.7327 -DE/DX = 0.0 ! ! D11 D(19,1,2,3) -89.4367 -DE/DX = 0.0 ! ! D12 D(19,1,2,5) 117.4951 -DE/DX = 0.0 ! ! D13 D(19,1,2,10) 22.2437 -DE/DX = 0.0 ! ! D14 D(19,1,2,11) 15.7402 -DE/DX = 0.0 ! ! D15 D(19,1,2,14) 45.5686 -DE/DX = 0.0 ! ! D16 D(2,1,7,4) 0.9282 -DE/DX = 0.0 ! ! D17 D(2,1,7,23) -62.0278 -DE/DX = 0.0 ! ! D18 D(9,1,7,4) -178.941 -DE/DX = 0.0 ! ! D19 D(9,1,7,23) 118.103 -DE/DX = 0.0 ! ! D20 D(2,1,19,18) 4.0146 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) -151.1459 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 133.2232 -DE/DX = 0.0 ! ! D24 D(1,2,3,13) 106.1711 -DE/DX = 0.0 ! ! D25 D(1,2,3,17) 105.8178 -DE/DX = 0.0 ! ! D26 D(5,2,3,4) 151.1429 -DE/DX = 0.0 ! ! D27 D(5,2,3,6) -0.005 -DE/DX = 0.0 ! ! D28 D(5,2,3,12) -75.6359 -DE/DX = 0.0 ! ! D29 D(5,2,3,13) -102.688 -DE/DX = 0.0 ! ! D30 D(5,2,3,17) -103.0412 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -106.1712 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) 102.6809 -DE/DX = 0.0 ! ! D33 D(10,2,3,12) 27.05 -DE/DX = 0.0 ! ! D34 D(10,2,3,13) -0.002 -DE/DX = 0.0 ! ! D35 D(10,2,3,17) -0.3553 -DE/DX = 0.0 ! ! D36 D(11,2,3,4) -133.2233 -DE/DX = 0.0 ! ! D37 D(11,2,3,6) 75.6288 -DE/DX = 0.0 ! ! D38 D(11,2,3,12) -0.0021 -DE/DX = 0.0 ! ! D39 D(11,2,3,13) -27.0542 -DE/DX = 0.0 ! ! D40 D(11,2,3,17) -27.4075 -DE/DX = 0.0 ! ! D41 D(14,2,3,4) -105.82 -DE/DX = 0.0 ! ! D42 D(14,2,3,6) 103.0321 -DE/DX = 0.0 ! ! D43 D(14,2,3,12) 27.4012 -DE/DX = 0.0 ! ! D44 D(14,2,3,13) 0.3491 -DE/DX = 0.0 ! ! D45 D(14,2,3,17) -0.0042 -DE/DX = 0.0 ! ! D46 D(1,2,10,18) -49.9229 -DE/DX = 0.0 ! ! D47 D(3,2,10,18) 61.4007 -DE/DX = 0.0 ! ! D48 D(1,2,11,12) -112.6242 -DE/DX = 0.0 ! ! D49 D(1,2,11,15) 123.1052 -DE/DX = 0.0 ! ! D50 D(3,2,11,12) 0.004 -DE/DX = 0.0 ! ! D51 D(3,2,11,15) -124.2665 -DE/DX = 0.0 ! ! D52 D(14,2,11,12) -153.5461 -DE/DX = 0.0 ! ! D53 D(14,2,11,15) 82.1834 -DE/DX = 0.0 ! ! D54 D(2,3,4,7) 0.569 -DE/DX = 0.0 ! ! D55 D(2,3,4,8) -179.274 -DE/DX = 0.0 ! ! D56 D(2,3,4,23) 89.4322 -DE/DX = 0.0 ! ! D57 D(6,3,4,7) 153.6451 -DE/DX = 0.0 ! ! D58 D(6,3,4,8) -26.1979 -DE/DX = 0.0 ! ! D59 D(6,3,4,23) -117.4916 -DE/DX = 0.0 ! ! D60 D(12,3,4,7) -104.6001 -DE/DX = 0.0 ! ! D61 D(12,3,4,8) 75.5569 -DE/DX = 0.0 ! ! D62 D(12,3,4,23) -15.7369 -DE/DX = 0.0 ! ! D63 D(13,3,4,7) -111.1047 -DE/DX = 0.0 ! ! D64 D(13,3,4,8) 69.0523 -DE/DX = 0.0 ! ! D65 D(13,3,4,23) -22.2415 -DE/DX = 0.0 ! ! D66 D(17,3,4,7) -134.429 -DE/DX = 0.0 ! ! D67 D(17,3,4,8) 45.728 -DE/DX = 0.0 ! ! D68 D(17,3,4,23) -45.5657 -DE/DX = 0.0 ! ! D69 D(2,3,12,11) 0.004 -DE/DX = 0.0 ! ! D70 D(2,3,12,16) 124.2692 -DE/DX = 0.0 ! ! D71 D(4,3,12,11) 112.6235 -DE/DX = 0.0 ! ! D72 D(4,3,12,16) -123.1113 -DE/DX = 0.0 ! ! D73 D(17,3,12,11) 153.5482 -DE/DX = 0.0 ! ! D74 D(17,3,12,16) -82.1867 -DE/DX = 0.0 ! ! D75 D(2,3,13,21) -61.398 -DE/DX = 0.0 ! ! D76 D(4,3,13,21) 49.9188 -DE/DX = 0.0 ! ! D77 D(3,4,7,1) -0.927 -DE/DX = 0.0 ! ! D78 D(3,4,7,19) 62.0288 -DE/DX = 0.0 ! ! D79 D(8,4,7,1) 178.949 -DE/DX = 0.0 ! ! D80 D(8,4,7,19) -118.0951 -DE/DX = 0.0 ! ! D81 D(3,4,23,21) -4.0165 -DE/DX = 0.0 ! ! D82 D(2,5,10,11) -110.5509 -DE/DX = 0.0 ! ! D83 D(3,6,12,13) -59.1543 -DE/DX = 0.0 ! ! D84 D(4,7,19,9) -137.5499 -DE/DX = 0.0 ! ! D85 D(4,7,19,18) -18.5944 -DE/DX = 0.0 ! ! D86 D(23,7,19,9) -172.7273 -DE/DX = 0.0 ! ! D87 D(23,7,19,18) -53.7719 -DE/DX = 0.0 ! ! D88 D(1,7,23,8) 137.5533 -DE/DX = 0.0 ! ! D89 D(1,7,23,21) 18.5923 -DE/DX = 0.0 ! ! D90 D(19,7,23,8) 172.7317 -DE/DX = 0.0 ! ! D91 D(19,7,23,21) 53.7707 -DE/DX = 0.0 ! ! D92 D(14,10,11,12) 168.9634 -DE/DX = 0.0 ! ! D93 D(14,10,11,15) -1.347 -DE/DX = 0.0 ! ! D94 D(18,10,11,12) -34.3556 -DE/DX = 0.0 ! ! D95 D(18,10,11,15) 155.334 -DE/DX = 0.0 ! ! D96 D(2,10,18,19) 57.9649 -DE/DX = 0.0 ! ! D97 D(2,10,18,20) 173.3053 -DE/DX = 0.0 ! ! D98 D(2,10,18,21) -65.9942 -DE/DX = 0.0 ! ! D99 D(5,10,18,19) 52.8091 -DE/DX = 0.0 ! ! D100 D(5,10,18,20) 168.1495 -DE/DX = 0.0 ! ! D101 D(5,10,18,21) -71.15 -DE/DX = 0.0 ! ! D102 D(11,10,18,19) 156.8361 -DE/DX = 0.0 ! ! D103 D(11,10,18,20) -87.8235 -DE/DX = 0.0 ! ! D104 D(11,10,18,21) 32.877 -DE/DX = 0.0 ! ! D105 D(14,10,18,19) -45.4421 -DE/DX = 0.0 ! ! D106 D(14,10,18,20) 69.8983 -DE/DX = 0.0 ! ! D107 D(14,10,18,21) -169.4012 -DE/DX = 0.0 ! ! D108 D(2,11,12,3) -0.0021 -DE/DX = 0.0 ! ! D109 D(2,11,12,6) -19.5236 -DE/DX = 0.0 ! ! D110 D(2,11,12,13) 49.9697 -DE/DX = 0.0 ! ! D111 D(2,11,12,16) -120.3748 -DE/DX = 0.0 ! ! D112 D(5,11,12,3) 19.5214 -DE/DX = 0.0 ! ! D113 D(5,11,12,6) 0.0 -DE/DX = 0.0 ! ! D114 D(5,11,12,13) 69.4933 -DE/DX = 0.0 ! ! D115 D(5,11,12,16) -100.8512 -DE/DX = 0.0 ! ! D116 D(10,11,12,3) -49.9754 -DE/DX = 0.0 ! ! D117 D(10,11,12,6) -69.4968 -DE/DX = 0.0 ! ! D118 D(10,11,12,13) -0.0035 -DE/DX = 0.0 ! ! D119 D(10,11,12,16) -170.348 -DE/DX = 0.0 ! ! D120 D(15,11,12,3) 120.3726 -DE/DX = 0.0 ! ! D121 D(15,11,12,6) 100.8512 -DE/DX = 0.0 ! ! D122 D(15,11,12,13) 170.3444 -DE/DX = 0.0 ! ! D123 D(15,11,12,16) 0.0 -DE/DX = 0.0 ! ! D124 D(11,12,13,17) -168.9676 -DE/DX = 0.0 ! ! D125 D(11,12,13,21) 34.3626 -DE/DX = 0.0 ! ! D126 D(16,12,13,17) 1.3384 -DE/DX = 0.0 ! ! D127 D(16,12,13,21) -155.3314 -DE/DX = 0.0 ! ! D128 D(3,13,21,18) 65.9944 -DE/DX = 0.0 ! ! D129 D(3,13,21,22) -173.3099 -DE/DX = 0.0 ! ! D130 D(3,13,21,23) -57.9598 -DE/DX = 0.0 ! ! D131 D(6,13,21,18) 71.1509 -DE/DX = 0.0 ! ! D132 D(6,13,21,22) -168.1534 -DE/DX = 0.0 ! ! D133 D(6,13,21,23) -52.8033 -DE/DX = 0.0 ! ! D134 D(12,13,21,18) -32.8818 -DE/DX = 0.0 ! ! D135 D(12,13,21,22) 87.8139 -DE/DX = 0.0 ! ! D136 D(12,13,21,23) -156.836 -DE/DX = 0.0 ! ! D137 D(17,13,21,18) 169.4069 -DE/DX = 0.0 ! ! D138 D(17,13,21,22) -69.8974 -DE/DX = 0.0 ! ! D139 D(17,13,21,23) 45.4527 -DE/DX = 0.0 ! ! D140 D(10,18,19,1) -42.4424 -DE/DX = 0.0 ! ! D141 D(10,18,19,7) -74.606 -DE/DX = 0.0 ! ! D142 D(10,18,19,9) -20.8847 -DE/DX = 0.0 ! ! D143 D(20,18,19,1) -158.4301 -DE/DX = 0.0 ! ! D144 D(20,18,19,7) 169.4063 -DE/DX = 0.0 ! ! D145 D(20,18,19,9) -136.8723 -DE/DX = 0.0 ! ! D146 D(21,18,19,1) 83.5141 -DE/DX = 0.0 ! ! D147 D(21,18,19,7) 51.3505 -DE/DX = 0.0 ! ! D148 D(21,18,19,9) 105.0718 -DE/DX = 0.0 ! ! D149 D(10,18,21,13) 0.0012 -DE/DX = 0.0 ! ! D150 D(10,18,21,22) -119.6546 -DE/DX = 0.0 ! ! D151 D(10,18,21,23) 124.0759 -DE/DX = 0.0 ! ! D152 D(19,18,21,13) -124.0798 -DE/DX = 0.0 ! ! D153 D(19,18,21,22) 116.2643 -DE/DX = 0.0 ! ! D154 D(19,18,21,23) -0.0052 -DE/DX = 0.0 ! ! D155 D(20,18,21,13) 119.6559 -DE/DX = 0.0 ! ! D156 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D157 D(20,18,21,23) -116.2695 -DE/DX = 0.0 ! ! D158 D(13,21,23,4) 42.439 -DE/DX = 0.0 ! ! D159 D(13,21,23,7) 74.6046 -DE/DX = 0.0 ! ! D160 D(13,21,23,8) 20.8801 -DE/DX = 0.0 ! ! D161 D(18,21,23,4) -83.5097 -DE/DX = 0.0 ! ! D162 D(18,21,23,7) -51.3442 -DE/DX = 0.0 ! ! D163 D(18,21,23,8) -105.0686 -DE/DX = 0.0 ! ! D164 D(22,21,23,4) 158.4363 -DE/DX = 0.0 ! ! D165 D(22,21,23,7) -169.3982 -DE/DX = 0.0 ! ! D166 D(22,21,23,8) 136.8774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425100 -1.139800 -0.238400 2 6 0 -0.292100 -0.705100 -1.099800 3 6 0 -0.292100 0.705100 -1.099900 4 6 0 -1.425100 1.139800 -0.238500 5 1 0 0.066100 -1.347000 -1.908200 6 1 0 0.066100 1.346900 -1.908200 7 8 0 -2.077200 0.000000 0.274000 8 8 0 -1.885900 2.218800 0.098000 9 8 0 -1.885900 -2.218800 0.098000 10 6 0 1.370600 -1.355500 0.134300 11 6 0 2.306600 -0.698400 -0.663500 12 6 0 2.306600 0.698400 -0.663500 13 6 0 1.370600 1.355500 0.134200 14 1 0 1.211700 -2.441300 0.030800 15 1 0 2.915000 -1.254700 -1.391000 16 1 0 2.915000 1.254600 -1.391000 17 1 0 1.211800 2.441300 0.030700 18 6 0 0.965800 -0.761000 1.438900 19 1 0 -0.045000 -1.145900 1.744900 20 1 0 1.692800 -1.130600 2.215600 21 6 0 0.965800 0.761100 1.438900 22 1 0 1.692800 1.130600 2.215600 23 1 0 -0.045000 1.146000 1.744800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488174 0.000000 3 C 2.330135 1.410200 0.000000 4 C 2.279600 2.330061 1.488174 0.000000 5 H 2.248297 1.092636 2.234451 3.346005 0.000000 6 H 3.345981 2.234395 1.092503 2.248214 2.693900 7 O 1.409586 2.360312 2.360371 1.409622 3.342176 8 O 3.406713 3.538943 2.503288 1.220578 4.533219 9 O 1.220550 2.503240 3.538976 3.406723 2.931753 10 C 2.828669 2.170390 2.921283 3.765825 2.423551 11 C 3.781683 2.635080 2.985548 4.181530 2.643823 12 C 4.181540 2.985534 2.635096 3.781672 3.279143 13 C 3.765806 2.921198 2.170390 2.828669 3.629962 14 H 2.952810 2.560090 3.666024 4.455279 2.503919 15 H 4.492010 3.266856 3.769754 5.089043 2.896937 16 H 5.089018 3.769710 3.266830 4.491982 3.892563 17 H 4.455326 3.666003 2.560149 2.952899 4.407174 18 C 2.945034 2.833802 3.190183 3.484697 3.515101 19 H 2.416235 2.889235 3.402961 3.326105 3.660317 20 H 3.967808 3.887513 4.278103 4.571501 4.438323 21 C 3.484704 3.190149 2.833894 2.945078 4.056676 22 H 4.571448 4.278025 3.887598 3.967870 5.078423 23 H 3.326055 3.402849 2.889251 2.416235 4.424003 6 7 8 9 10 6 H 0.000000 7 O 3.342136 0.000000 8 O 2.931783 2.233975 0.000000 9 O 4.533140 2.233975 4.437600 0.000000 10 C 3.629944 3.707320 4.835466 3.369183 0.000000 11 C 3.279081 4.537000 5.164010 4.524219 1.394404 12 C 2.643799 4.537000 4.524219 5.164010 2.393969 13 C 2.423467 3.707324 3.369182 4.835465 2.711000 14 H 4.407106 4.103164 5.596086 3.106308 1.102236 15 H 3.892563 5.410042 6.109907 5.118130 2.172987 16 H 2.896937 5.410019 5.118148 6.109850 3.394751 17 H 2.503932 4.103250 3.106410 5.596142 3.801531 18 C 4.056573 3.346037 4.336982 3.472087 1.489723 19 H 4.423973 2.757983 4.174015 2.693011 2.154504 20 H 5.078374 4.388732 5.339457 4.298314 2.118066 21 C 3.515068 3.346060 3.472045 4.337051 2.519095 22 H 4.438318 4.388732 4.298314 5.339457 3.258269 23 H 3.660207 2.757971 2.692910 4.174056 3.294713 11 12 13 14 15 11 C 0.000000 12 C 1.396800 0.000000 13 C 2.393935 1.394346 0.000000 14 H 2.172224 3.396848 3.801530 0.000000 15 H 1.099489 2.171176 3.394783 2.516101 0.000000 16 H 2.171086 1.099439 2.172921 4.310733 2.509300 17 H 3.396795 2.172142 1.102221 4.882600 4.310747 18 C 2.494343 2.889235 2.519063 2.206042 3.471520 19 H 3.395684 3.838210 3.294735 2.489075 4.313619 20 H 2.975359 3.465719 3.258333 2.592825 3.810084 21 C 2.889285 2.494346 1.489771 3.506933 3.983863 22 H 3.465719 2.975359 2.118164 4.214650 4.493439 23 H 3.838195 3.395626 2.154494 4.169630 4.935403 16 17 18 19 20 16 H 0.000000 17 H 2.516024 0.000000 18 C 3.983762 3.506889 0.000000 19 H 4.935369 4.169656 1.124055 0.000000 20 H 4.493386 4.214691 1.126231 1.800484 0.000000 21 C 3.471492 2.206041 1.522100 2.179909 2.170327 22 H 3.810080 2.592891 2.170240 2.902406 2.261200 23 H 4.313541 2.489074 2.179895 2.291900 2.902500 21 22 23 21 C 0.000000 22 H 1.126198 0.000000 23 H 1.124028 1.800511 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 1.425096 1.139796 -0.238402 2 6 0 0.292093 0.705103 -1.099802 3 6 0 0.292084 -0.705097 -1.099902 4 6 0 1.425081 -1.139804 -0.238502 5 1 0 -0.066103 1.347006 -1.908202 6 1 0 -0.066120 -1.346894 -1.908202 7 8 0 2.077188 -0.000008 0.273998 8 8 0 1.885874 -2.218807 0.097998 9 8 0 1.885903 2.218793 0.097998 10 6 0 -1.370603 1.355514 0.134298 11 6 0 -2.306607 0.698420 -0.663502 12 6 0 -2.306616 -0.698380 -0.663502 13 6 0 -1.370620 -1.355486 0.134198 14 1 0 -1.211696 2.441313 0.030798 15 1 0 -2.915004 1.254724 -1.391002 16 1 0 -2.915020 -1.254576 -1.391002 17 1 0 -1.211827 -2.441287 0.030698 18 6 0 -0.965807 0.761012 1.438898 19 1 0 0.044996 1.145905 1.744898 20 1 0 -1.692804 1.130616 2.215598 21 6 0 -0.965817 -0.761088 1.438898 22 1 0 -1.692819 -1.130584 2.215598 23 1 0 0.044981 -1.145995 1.744798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200635 0.8808792 0.6754251 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C10H10O3|JM3109|15-Dec-2011|0||# opt f req am1 geom=connectivity||Title Card Required||0,1|C,-1.4251,-1.1398, -0.2384|C,-0.2921,-0.7051,-1.0998|C,-0.2921,0.7051,-1.0999|C,-1.4251,1 .1398,-0.2385|H,0.0661,-1.347,-1.9082|H,0.0661,1.3469,-1.9082|O,-2.077 2,0.,0.274|O,-1.8859,2.2188,0.098|O,-1.8859,-2.2188,0.098|C,1.3706,-1. 3555,0.1343|C,2.3066,-0.6984,-0.6635|C,2.3066,0.6984,-0.6635|C,1.3706, 1.3555,0.1342|H,1.2117,-2.4413,0.0308|H,2.915,-1.2547,-1.391|H,2.915,1 .2546,-1.391|H,1.2118,2.4413,0.0307|C,0.9658,-0.761,1.4389|H,-0.045,-1 .1459,1.7449|H,1.6928,-1.1306,2.2156|C,0.9658,0.7611,1.4389|H,1.6928,1 .1306,2.2156|H,-0.045,1.146,1.7448||Version=IA32W-G09RevB.01|State=1-A |HF=-0.0504198|RMSD=4.092e-009|RMSF=3.246e-005|Dipole=2.0741453,-0.000 1048,-0.699825|PG=C01 [X(C10H10O3)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 14:42:10 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\exo1.chk Charge = 0 Multiplicity = 1 C,0,-1.4251,-1.1398,-0.2384 C,0,-0.2921,-0.7051,-1.0998 C,0,-0.2921,0.7051,-1.0999 C,0,-1.4251,1.1398,-0.2385 H,0,0.0661,-1.347,-1.9082 H,0,0.0661,1.3469,-1.9082 O,0,-2.0772,0.,0.274 O,0,-1.8859,2.2188,0.098 O,0,-1.8859,-2.2188,0.098 C,0,1.3706,-1.3555,0.1343 C,0,2.3066,-0.6984,-0.6635 C,0,2.3066,0.6984,-0.6635 C,0,1.3706,1.3555,0.1342 H,0,1.2117,-2.4413,0.0308 H,0,2.915,-1.2547,-1.391 H,0,2.915,1.2546,-1.391 H,0,1.2118,2.4413,0.0307 C,0,0.9658,-0.761,1.4389 H,0,-0.045,-1.1459,1.7449 H,0,1.6928,-1.1306,2.2156 C,0,0.9658,0.7611,1.4389 H,0,1.6928,1.1306,2.2156 H,0,-0.045,1.146,1.7448 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.4162 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4102 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.6351 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.5601 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.0925 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.6351 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.1704 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.5601 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.4096 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.2206 calculate D2E/DX2 analytically ! ! R17 R(4,23) 2.4162 calculate D2E/DX2 analytically ! ! R18 R(5,10) 2.4236 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.6438 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.6438 calculate D2E/DX2 analytically ! ! R21 R(6,13) 2.4235 calculate D2E/DX2 analytically ! ! R22 R(7,19) 2.758 calculate D2E/DX2 analytically ! ! R23 R(7,23) 2.758 calculate D2E/DX2 analytically ! ! R24 R(8,23) 2.6929 calculate D2E/DX2 analytically ! ! R25 R(9,19) 2.693 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1022 calculate D2E/DX2 analytically ! ! R28 R(10,18) 1.4897 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R30 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.3943 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.0994 calculate D2E/DX2 analytically ! ! R33 R(13,17) 1.1022 calculate D2E/DX2 analytically ! ! R34 R(13,21) 1.4898 calculate D2E/DX2 analytically ! ! R35 R(18,19) 1.1241 calculate D2E/DX2 analytically ! ! R36 R(18,20) 1.1262 calculate D2E/DX2 analytically ! ! R37 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R38 R(21,22) 1.1262 calculate D2E/DX2 analytically ! ! R39 R(21,23) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0518 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 134.845 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 92.3496 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 116.1031 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 106.9864 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.4137 calculate D2E/DX2 analytically ! ! A7 A(1,2,10) 99.5893 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 130.9749 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 89.6267 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 125.9746 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.4402 calculate D2E/DX2 analytically ! ! A12 A(3,2,11) 89.855 calculate D2E/DX2 analytically ! ! A13 A(3,2,14) 132.704 calculate D2E/DX2 analytically ! ! A14 A(5,2,14) 74.6781 calculate D2E/DX2 analytically ! ! A15 A(11,2,14) 49.4064 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 106.9814 calculate D2E/DX2 analytically ! ! A17 A(2,3,6) 125.9806 calculate D2E/DX2 analytically ! ! A18 A(2,3,12) 89.8536 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 107.4353 calculate D2E/DX2 analytically ! ! A20 A(2,3,17) 132.6979 calculate D2E/DX2 analytically ! ! A21 A(4,3,6) 120.416 calculate D2E/DX2 analytically ! ! A22 A(4,3,12) 130.9729 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 99.5893 calculate D2E/DX2 analytically ! ! A24 A(4,3,17) 89.6285 calculate D2E/DX2 analytically ! ! A25 A(6,3,17) 74.677 calculate D2E/DX2 analytically ! ! A26 A(12,3,17) 49.4037 calculate D2E/DX2 analytically ! ! A27 A(3,4,7) 109.0538 calculate D2E/DX2 analytically ! ! A28 A(3,4,8) 134.8475 calculate D2E/DX2 analytically ! ! A29 A(3,4,23) 92.3503 calculate D2E/DX2 analytically ! ! A30 A(7,4,8) 116.0986 calculate D2E/DX2 analytically ! ! A31 A(1,7,4) 107.9179 calculate D2E/DX2 analytically ! ! A32 A(1,7,23) 100.8929 calculate D2E/DX2 analytically ! ! A33 A(4,7,19) 100.8938 calculate D2E/DX2 analytically ! ! A34 A(19,7,23) 49.1021 calculate D2E/DX2 analytically ! ! A35 A(2,10,18) 99.7991 calculate D2E/DX2 analytically ! ! A36 A(5,10,14) 81.1831 calculate D2E/DX2 analytically ! ! A37 A(5,10,18) 126.1842 calculate D2E/DX2 analytically ! ! A38 A(11,10,14) 120.4814 calculate D2E/DX2 analytically ! ! A39 A(11,10,18) 119.6953 calculate D2E/DX2 analytically ! ! A40 A(14,10,18) 115.8601 calculate D2E/DX2 analytically ! ! A41 A(2,11,12) 90.1457 calculate D2E/DX2 analytically ! ! A42 A(2,11,15) 115.7768 calculate D2E/DX2 analytically ! ! A43 A(5,11,12) 104.2011 calculate D2E/DX2 analytically ! ! A44 A(5,11,15) 91.908 calculate D2E/DX2 analytically ! ! A45 A(10,11,12) 118.1149 calculate D2E/DX2 analytically ! ! A46 A(10,11,15) 120.769 calculate D2E/DX2 analytically ! ! A47 A(12,11,15) 120.3952 calculate D2E/DX2 analytically ! ! A48 A(3,12,11) 90.1457 calculate D2E/DX2 analytically ! ! A49 A(3,12,16) 115.7763 calculate D2E/DX2 analytically ! ! A50 A(6,12,11) 104.199 calculate D2E/DX2 analytically ! ! A51 A(6,12,16) 91.9105 calculate D2E/DX2 analytically ! ! A52 A(11,12,13) 118.1161 calculate D2E/DX2 analytically ! ! A53 A(11,12,16) 120.3908 calculate D2E/DX2 analytically ! ! A54 A(13,12,16) 120.7717 calculate D2E/DX2 analytically ! ! A55 A(3,13,21) 99.8021 calculate D2E/DX2 analytically ! ! A56 A(6,13,17) 81.1881 calculate D2E/DX2 analytically ! ! A57 A(6,13,21) 126.1846 calculate D2E/DX2 analytically ! ! A58 A(12,13,17) 120.4796 calculate D2E/DX2 analytically ! ! A59 A(12,13,21) 119.6961 calculate D2E/DX2 analytically ! ! A60 A(17,13,21) 115.8574 calculate D2E/DX2 analytically ! ! A61 A(10,18,19) 110.249 calculate D2E/DX2 analytically ! ! A62 A(10,18,20) 107.3121 calculate D2E/DX2 analytically ! ! A63 A(10,18,21) 113.5199 calculate D2E/DX2 analytically ! ! A64 A(19,18,20) 106.2818 calculate D2E/DX2 analytically ! ! A65 A(19,18,21) 110.0244 calculate D2E/DX2 analytically ! ! A66 A(20,18,21) 109.158 calculate D2E/DX2 analytically ! ! A67 A(1,19,18) 106.8168 calculate D2E/DX2 analytically ! ! A68 A(7,19,9) 48.3701 calculate D2E/DX2 analytically ! ! A69 A(7,19,18) 112.0332 calculate D2E/DX2 analytically ! ! A70 A(9,19,18) 125.7783 calculate D2E/DX2 analytically ! ! A71 A(13,21,18) 113.5149 calculate D2E/DX2 analytically ! ! A72 A(13,21,22) 107.3183 calculate D2E/DX2 analytically ! ! A73 A(13,21,23) 110.2466 calculate D2E/DX2 analytically ! ! A74 A(18,21,22) 109.1532 calculate D2E/DX2 analytically ! ! A75 A(18,21,23) 110.0249 calculate D2E/DX2 analytically ! ! A76 A(22,21,23) 106.2881 calculate D2E/DX2 analytically ! ! A77 A(4,23,21) 106.8207 calculate D2E/DX2 analytically ! ! A78 A(7,23,8) 48.3711 calculate D2E/DX2 analytically ! ! A79 A(7,23,21) 112.0367 calculate D2E/DX2 analytically ! ! A80 A(8,23,21) 125.7845 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.5723 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -153.6405 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 111.1082 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 104.6046 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,14) 134.433 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) 179.262 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) 26.1938 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,10) -69.0575 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,11) -75.561 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,14) -45.7327 calculate D2E/DX2 analytically ! ! D11 D(19,1,2,3) -89.4367 calculate D2E/DX2 analytically ! ! D12 D(19,1,2,5) 117.4951 calculate D2E/DX2 analytically ! ! D13 D(19,1,2,10) 22.2437 calculate D2E/DX2 analytically ! ! D14 D(19,1,2,11) 15.7402 calculate D2E/DX2 analytically ! ! D15 D(19,1,2,14) 45.5686 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,4) 0.9282 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,23) -62.0278 calculate D2E/DX2 analytically ! ! D18 D(9,1,7,4) -178.941 calculate D2E/DX2 analytically ! ! D19 D(9,1,7,23) 118.103 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,18) 4.0146 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) 0.002 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) -151.1459 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 133.2232 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,13) 106.1711 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,17) 105.8178 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,4) 151.1429 calculate D2E/DX2 analytically ! ! D27 D(5,2,3,6) -0.005 calculate D2E/DX2 analytically ! ! D28 D(5,2,3,12) -75.6359 calculate D2E/DX2 analytically ! ! D29 D(5,2,3,13) -102.688 calculate D2E/DX2 analytically ! ! D30 D(5,2,3,17) -103.0412 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) -106.1712 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,6) 102.6809 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,12) 27.05 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,13) -0.002 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,17) -0.3553 calculate D2E/DX2 analytically ! ! D36 D(11,2,3,4) -133.2233 calculate D2E/DX2 analytically ! ! D37 D(11,2,3,6) 75.6288 calculate D2E/DX2 analytically ! ! D38 D(11,2,3,12) -0.0021 calculate D2E/DX2 analytically ! ! D39 D(11,2,3,13) -27.0542 calculate D2E/DX2 analytically ! ! D40 D(11,2,3,17) -27.4075 calculate D2E/DX2 analytically ! ! D41 D(14,2,3,4) -105.82 calculate D2E/DX2 analytically ! ! D42 D(14,2,3,6) 103.0321 calculate D2E/DX2 analytically ! ! D43 D(14,2,3,12) 27.4012 calculate D2E/DX2 analytically ! ! D44 D(14,2,3,13) 0.3491 calculate D2E/DX2 analytically ! ! D45 D(14,2,3,17) -0.0042 calculate D2E/DX2 analytically ! ! D46 D(1,2,10,18) -49.9229 calculate D2E/DX2 analytically ! ! D47 D(3,2,10,18) 61.4007 calculate D2E/DX2 analytically ! ! D48 D(1,2,11,12) -112.6242 calculate D2E/DX2 analytically ! ! D49 D(1,2,11,15) 123.1052 calculate D2E/DX2 analytically ! ! D50 D(3,2,11,12) 0.004 calculate D2E/DX2 analytically ! ! D51 D(3,2,11,15) -124.2665 calculate D2E/DX2 analytically ! ! D52 D(14,2,11,12) -153.5461 calculate D2E/DX2 analytically ! ! D53 D(14,2,11,15) 82.1834 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,7) 0.569 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,8) -179.274 calculate D2E/DX2 analytically ! ! D56 D(2,3,4,23) 89.4322 calculate D2E/DX2 analytically ! ! D57 D(6,3,4,7) 153.6451 calculate D2E/DX2 analytically ! ! D58 D(6,3,4,8) -26.1979 calculate D2E/DX2 analytically ! ! D59 D(6,3,4,23) -117.4916 calculate D2E/DX2 analytically ! ! D60 D(12,3,4,7) -104.6001 calculate D2E/DX2 analytically ! ! D61 D(12,3,4,8) 75.5569 calculate D2E/DX2 analytically ! ! D62 D(12,3,4,23) -15.7369 calculate D2E/DX2 analytically ! ! D63 D(13,3,4,7) -111.1047 calculate D2E/DX2 analytically ! ! D64 D(13,3,4,8) 69.0523 calculate D2E/DX2 analytically ! ! D65 D(13,3,4,23) -22.2415 calculate D2E/DX2 analytically ! ! D66 D(17,3,4,7) -134.429 calculate D2E/DX2 analytically ! ! D67 D(17,3,4,8) 45.728 calculate D2E/DX2 analytically ! ! D68 D(17,3,4,23) -45.5657 calculate D2E/DX2 analytically ! ! D69 D(2,3,12,11) 0.004 calculate D2E/DX2 analytically ! ! D70 D(2,3,12,16) 124.2692 calculate D2E/DX2 analytically ! ! D71 D(4,3,12,11) 112.6235 calculate D2E/DX2 analytically ! ! D72 D(4,3,12,16) -123.1113 calculate D2E/DX2 analytically ! ! D73 D(17,3,12,11) 153.5482 calculate D2E/DX2 analytically ! ! D74 D(17,3,12,16) -82.1867 calculate D2E/DX2 analytically ! ! D75 D(2,3,13,21) -61.398 calculate D2E/DX2 analytically ! ! D76 D(4,3,13,21) 49.9188 calculate D2E/DX2 analytically ! ! D77 D(3,4,7,1) -0.927 calculate D2E/DX2 analytically ! ! D78 D(3,4,7,19) 62.0288 calculate D2E/DX2 analytically ! ! D79 D(8,4,7,1) 178.949 calculate D2E/DX2 analytically ! ! D80 D(8,4,7,19) -118.0951 calculate D2E/DX2 analytically ! ! D81 D(3,4,23,21) -4.0165 calculate D2E/DX2 analytically ! ! D82 D(2,5,10,11) -110.5509 calculate D2E/DX2 analytically ! ! D83 D(3,6,12,13) -59.1543 calculate D2E/DX2 analytically ! ! D84 D(4,7,19,9) -137.5499 calculate D2E/DX2 analytically ! ! D85 D(4,7,19,18) -18.5944 calculate D2E/DX2 analytically ! ! D86 D(23,7,19,9) -172.7273 calculate D2E/DX2 analytically ! ! D87 D(23,7,19,18) -53.7719 calculate D2E/DX2 analytically ! ! D88 D(1,7,23,8) 137.5533 calculate D2E/DX2 analytically ! ! D89 D(1,7,23,21) 18.5923 calculate D2E/DX2 analytically ! ! D90 D(19,7,23,8) 172.7317 calculate D2E/DX2 analytically ! ! D91 D(19,7,23,21) 53.7707 calculate D2E/DX2 analytically ! ! D92 D(14,10,11,12) 168.9634 calculate D2E/DX2 analytically ! ! D93 D(14,10,11,15) -1.347 calculate D2E/DX2 analytically ! ! D94 D(18,10,11,12) -34.3556 calculate D2E/DX2 analytically ! ! D95 D(18,10,11,15) 155.334 calculate D2E/DX2 analytically ! ! D96 D(2,10,18,19) 57.9649 calculate D2E/DX2 analytically ! ! D97 D(2,10,18,20) 173.3053 calculate D2E/DX2 analytically ! ! D98 D(2,10,18,21) -65.9942 calculate D2E/DX2 analytically ! ! D99 D(5,10,18,19) 52.8091 calculate D2E/DX2 analytically ! ! D100 D(5,10,18,20) 168.1495 calculate D2E/DX2 analytically ! ! D101 D(5,10,18,21) -71.15 calculate D2E/DX2 analytically ! ! D102 D(11,10,18,19) 156.8361 calculate D2E/DX2 analytically ! ! D103 D(11,10,18,20) -87.8235 calculate D2E/DX2 analytically ! ! D104 D(11,10,18,21) 32.877 calculate D2E/DX2 analytically ! ! D105 D(14,10,18,19) -45.4421 calculate D2E/DX2 analytically ! ! D106 D(14,10,18,20) 69.8983 calculate D2E/DX2 analytically ! ! D107 D(14,10,18,21) -169.4012 calculate D2E/DX2 analytically ! ! D108 D(2,11,12,3) -0.0021 calculate D2E/DX2 analytically ! ! D109 D(2,11,12,6) -19.5236 calculate D2E/DX2 analytically ! ! D110 D(2,11,12,13) 49.9697 calculate D2E/DX2 analytically ! ! D111 D(2,11,12,16) -120.3748 calculate D2E/DX2 analytically ! ! D112 D(5,11,12,3) 19.5214 calculate D2E/DX2 analytically ! ! D113 D(5,11,12,6) 0.0 calculate D2E/DX2 analytically ! ! D114 D(5,11,12,13) 69.4933 calculate D2E/DX2 analytically ! ! D115 D(5,11,12,16) -100.8512 calculate D2E/DX2 analytically ! ! D116 D(10,11,12,3) -49.9754 calculate D2E/DX2 analytically ! ! D117 D(10,11,12,6) -69.4968 calculate D2E/DX2 analytically ! ! D118 D(10,11,12,13) -0.0035 calculate D2E/DX2 analytically ! ! D119 D(10,11,12,16) -170.348 calculate D2E/DX2 analytically ! ! D120 D(15,11,12,3) 120.3726 calculate D2E/DX2 analytically ! ! D121 D(15,11,12,6) 100.8512 calculate D2E/DX2 analytically ! ! D122 D(15,11,12,13) 170.3444 calculate D2E/DX2 analytically ! ! D123 D(15,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D124 D(11,12,13,17) -168.9676 calculate D2E/DX2 analytically ! ! D125 D(11,12,13,21) 34.3626 calculate D2E/DX2 analytically ! ! D126 D(16,12,13,17) 1.3384 calculate D2E/DX2 analytically ! ! D127 D(16,12,13,21) -155.3314 calculate D2E/DX2 analytically ! ! D128 D(3,13,21,18) 65.9944 calculate D2E/DX2 analytically ! ! D129 D(3,13,21,22) -173.3099 calculate D2E/DX2 analytically ! ! D130 D(3,13,21,23) -57.9598 calculate D2E/DX2 analytically ! ! D131 D(6,13,21,18) 71.1509 calculate D2E/DX2 analytically ! ! D132 D(6,13,21,22) -168.1534 calculate D2E/DX2 analytically ! ! D133 D(6,13,21,23) -52.8033 calculate D2E/DX2 analytically ! ! D134 D(12,13,21,18) -32.8818 calculate D2E/DX2 analytically ! ! D135 D(12,13,21,22) 87.8139 calculate D2E/DX2 analytically ! ! D136 D(12,13,21,23) -156.836 calculate D2E/DX2 analytically ! ! D137 D(17,13,21,18) 169.4069 calculate D2E/DX2 analytically ! ! D138 D(17,13,21,22) -69.8974 calculate D2E/DX2 analytically ! ! D139 D(17,13,21,23) 45.4527 calculate D2E/DX2 analytically ! ! D140 D(10,18,19,1) -42.4424 calculate D2E/DX2 analytically ! ! D141 D(10,18,19,7) -74.606 calculate D2E/DX2 analytically ! ! D142 D(10,18,19,9) -20.8847 calculate D2E/DX2 analytically ! ! D143 D(20,18,19,1) -158.4301 calculate D2E/DX2 analytically ! ! D144 D(20,18,19,7) 169.4063 calculate D2E/DX2 analytically ! ! D145 D(20,18,19,9) -136.8723 calculate D2E/DX2 analytically ! ! D146 D(21,18,19,1) 83.5141 calculate D2E/DX2 analytically ! ! D147 D(21,18,19,7) 51.3505 calculate D2E/DX2 analytically ! ! D148 D(21,18,19,9) 105.0718 calculate D2E/DX2 analytically ! ! D149 D(10,18,21,13) 0.0012 calculate D2E/DX2 analytically ! ! D150 D(10,18,21,22) -119.6546 calculate D2E/DX2 analytically ! ! D151 D(10,18,21,23) 124.0759 calculate D2E/DX2 analytically ! ! D152 D(19,18,21,13) -124.0798 calculate D2E/DX2 analytically ! ! D153 D(19,18,21,22) 116.2643 calculate D2E/DX2 analytically ! ! D154 D(19,18,21,23) -0.0052 calculate D2E/DX2 analytically ! ! D155 D(20,18,21,13) 119.6559 calculate D2E/DX2 analytically ! ! D156 D(20,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D157 D(20,18,21,23) -116.2695 calculate D2E/DX2 analytically ! ! D158 D(13,21,23,4) 42.439 calculate D2E/DX2 analytically ! ! D159 D(13,21,23,7) 74.6046 calculate D2E/DX2 analytically ! ! D160 D(13,21,23,8) 20.8801 calculate D2E/DX2 analytically ! ! D161 D(18,21,23,4) -83.5097 calculate D2E/DX2 analytically ! ! D162 D(18,21,23,7) -51.3442 calculate D2E/DX2 analytically ! ! D163 D(18,21,23,8) -105.0686 calculate D2E/DX2 analytically ! ! D164 D(22,21,23,4) 158.4363 calculate D2E/DX2 analytically ! ! D165 D(22,21,23,7) -169.3982 calculate D2E/DX2 analytically ! ! D166 D(22,21,23,8) 136.8774 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425100 -1.139800 -0.238400 2 6 0 -0.292100 -0.705100 -1.099800 3 6 0 -0.292100 0.705100 -1.099900 4 6 0 -1.425100 1.139800 -0.238500 5 1 0 0.066100 -1.347000 -1.908200 6 1 0 0.066100 1.346900 -1.908200 7 8 0 -2.077200 0.000000 0.274000 8 8 0 -1.885900 2.218800 0.098000 9 8 0 -1.885900 -2.218800 0.098000 10 6 0 1.370600 -1.355500 0.134300 11 6 0 2.306600 -0.698400 -0.663500 12 6 0 2.306600 0.698400 -0.663500 13 6 0 1.370600 1.355500 0.134200 14 1 0 1.211700 -2.441300 0.030800 15 1 0 2.915000 -1.254700 -1.391000 16 1 0 2.915000 1.254600 -1.391000 17 1 0 1.211800 2.441300 0.030700 18 6 0 0.965800 -0.761000 1.438900 19 1 0 -0.045000 -1.145900 1.744900 20 1 0 1.692800 -1.130600 2.215600 21 6 0 0.965800 0.761100 1.438900 22 1 0 1.692800 1.130600 2.215600 23 1 0 -0.045000 1.146000 1.744800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488174 0.000000 3 C 2.330135 1.410200 0.000000 4 C 2.279600 2.330061 1.488174 0.000000 5 H 2.248297 1.092636 2.234451 3.346005 0.000000 6 H 3.345981 2.234395 1.092503 2.248214 2.693900 7 O 1.409586 2.360312 2.360371 1.409622 3.342176 8 O 3.406713 3.538943 2.503288 1.220578 4.533219 9 O 1.220550 2.503240 3.538976 3.406723 2.931753 10 C 2.828669 2.170390 2.921283 3.765825 2.423551 11 C 3.781683 2.635080 2.985548 4.181530 2.643823 12 C 4.181540 2.985534 2.635096 3.781672 3.279143 13 C 3.765806 2.921198 2.170390 2.828669 3.629962 14 H 2.952810 2.560090 3.666024 4.455279 2.503919 15 H 4.492010 3.266856 3.769754 5.089043 2.896937 16 H 5.089018 3.769710 3.266830 4.491982 3.892563 17 H 4.455326 3.666003 2.560149 2.952899 4.407174 18 C 2.945034 2.833802 3.190183 3.484697 3.515101 19 H 2.416235 2.889235 3.402961 3.326105 3.660317 20 H 3.967808 3.887513 4.278103 4.571501 4.438323 21 C 3.484704 3.190149 2.833894 2.945078 4.056676 22 H 4.571448 4.278025 3.887598 3.967870 5.078423 23 H 3.326055 3.402849 2.889251 2.416235 4.424003 6 7 8 9 10 6 H 0.000000 7 O 3.342136 0.000000 8 O 2.931783 2.233975 0.000000 9 O 4.533140 2.233975 4.437600 0.000000 10 C 3.629944 3.707320 4.835466 3.369183 0.000000 11 C 3.279081 4.537000 5.164010 4.524219 1.394404 12 C 2.643799 4.537000 4.524219 5.164010 2.393969 13 C 2.423467 3.707324 3.369182 4.835465 2.711000 14 H 4.407106 4.103164 5.596086 3.106308 1.102236 15 H 3.892563 5.410042 6.109907 5.118130 2.172987 16 H 2.896937 5.410019 5.118148 6.109850 3.394751 17 H 2.503932 4.103250 3.106410 5.596142 3.801531 18 C 4.056573 3.346037 4.336982 3.472087 1.489723 19 H 4.423973 2.757983 4.174015 2.693011 2.154504 20 H 5.078374 4.388732 5.339457 4.298314 2.118066 21 C 3.515068 3.346060 3.472045 4.337051 2.519095 22 H 4.438318 4.388732 4.298314 5.339457 3.258269 23 H 3.660207 2.757971 2.692910 4.174056 3.294713 11 12 13 14 15 11 C 0.000000 12 C 1.396800 0.000000 13 C 2.393935 1.394346 0.000000 14 H 2.172224 3.396848 3.801530 0.000000 15 H 1.099489 2.171176 3.394783 2.516101 0.000000 16 H 2.171086 1.099439 2.172921 4.310733 2.509300 17 H 3.396795 2.172142 1.102221 4.882600 4.310747 18 C 2.494343 2.889235 2.519063 2.206042 3.471520 19 H 3.395684 3.838210 3.294735 2.489075 4.313619 20 H 2.975359 3.465719 3.258333 2.592825 3.810084 21 C 2.889285 2.494346 1.489771 3.506933 3.983863 22 H 3.465719 2.975359 2.118164 4.214650 4.493439 23 H 3.838195 3.395626 2.154494 4.169630 4.935403 16 17 18 19 20 16 H 0.000000 17 H 2.516024 0.000000 18 C 3.983762 3.506889 0.000000 19 H 4.935369 4.169656 1.124055 0.000000 20 H 4.493386 4.214691 1.126231 1.800484 0.000000 21 C 3.471492 2.206041 1.522100 2.179909 2.170327 22 H 3.810080 2.592891 2.170240 2.902406 2.261200 23 H 4.313541 2.489074 2.179895 2.291900 2.902500 21 22 23 21 C 0.000000 22 H 1.126198 0.000000 23 H 1.124028 1.800511 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 1.425096 1.139796 -0.238402 2 6 0 0.292093 0.705103 -1.099802 3 6 0 0.292084 -0.705097 -1.099902 4 6 0 1.425081 -1.139804 -0.238502 5 1 0 -0.066103 1.347006 -1.908202 6 1 0 -0.066120 -1.346894 -1.908202 7 8 0 2.077188 -0.000008 0.273998 8 8 0 1.885874 -2.218807 0.097998 9 8 0 1.885903 2.218793 0.097998 10 6 0 -1.370603 1.355514 0.134298 11 6 0 -2.306607 0.698420 -0.663502 12 6 0 -2.306616 -0.698380 -0.663502 13 6 0 -1.370620 -1.355486 0.134198 14 1 0 -1.211696 2.441313 0.030798 15 1 0 -2.915004 1.254724 -1.391002 16 1 0 -2.915020 -1.254576 -1.391002 17 1 0 -1.211827 -2.441287 0.030698 18 6 0 -0.965807 0.761012 1.438898 19 1 0 0.044996 1.145905 1.744898 20 1 0 -1.692804 1.130616 2.215598 21 6 0 -0.965817 -0.761088 1.438898 22 1 0 -1.692819 -1.130584 2.215598 23 1 0 0.044981 -1.145995 1.744798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200635 0.8808792 0.6754251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5606476941 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: \\icfs7.cc.ic.ac.uk\jm3109\compmod3\DA\exo1.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=895364. SCF Done: E(RAM1) = -0.504198157929E-01 A.U. after 2 cycles Convg = 0.3586D-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=810656. 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=9.47D-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=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-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 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97166 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83228 -0.81028 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59049 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04046 -0.02012 0.03384 0.05259 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205231 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205186 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677307 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829376 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 7 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 6.264497 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263281 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263278 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080685 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148972 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148965 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 O 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 4.080699 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861884 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859918 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859927 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151535 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892498 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897100 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151509 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897094 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892495 Mulliken atomic charges: 1 1 C 0.322709 2 C -0.205231 3 C -0.205186 4 C 0.322693 5 H 0.170624 6 H 0.170622 7 O -0.264497 8 O -0.263281 9 O -0.263278 10 C -0.080685 11 C -0.148972 12 C -0.148965 13 C -0.080699 14 H 0.138116 15 H 0.140082 16 H 0.140073 17 H 0.138106 18 C -0.151535 19 H 0.107502 20 H 0.102900 21 C -0.151509 22 H 0.102906 23 H 0.107505 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322709 2 C -0.034607 3 C -0.034564 4 C 0.322693 7 O -0.264497 8 O -0.263281 9 O -0.263278 10 C 0.057432 11 C -0.008890 12 C -0.008892 13 C 0.057407 18 C 0.058867 21 C 0.058901 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154981 2 C -0.136079 3 C -0.136112 4 C 1.154956 5 H 0.094445 6 H 0.094454 7 O -0.819560 8 O -0.718138 9 O -0.718150 10 C -0.119415 11 C -0.157083 12 C -0.157100 13 C -0.119418 14 H 0.098366 15 H 0.140660 16 H 0.140653 17 H 0.098352 18 C -0.063191 19 H 0.057118 20 H 0.058140 21 C -0.063154 22 H 0.058143 23 H 0.057116 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154981 2 C -0.041634 3 C -0.041658 4 C 1.154956 5 H 0.000000 6 H 0.000000 7 O -0.819560 8 O -0.718138 9 O -0.718150 10 C -0.021050 11 C -0.016423 12 C -0.016447 13 C -0.021066 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.052067 19 H 0.000000 20 H 0.000000 21 C 0.052104 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0003 Z= -1.7788 Tot= 5.5639 N-N= 4.705606476941D+02 E-N=-8.432730136468D+02 KE=-4.715039648790D+01 Exact polarizability: 112.814 -0.002 122.738 7.066 0.001 70.269 Approx polarizability: 87.619 -0.002 117.868 8.105 0.001 51.679 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 --- -812.2717 -0.9791 -0.2029 -0.0047 1.4202 2.2344 Low frequencies --- 3.2639 60.9353 123.9221 ****** 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 -- -812.2717 60.9353 123.9221 Red. masses -- 7.0435 4.4903 7.1647 Frc consts -- 2.7381 0.0098 0.0648 IR Inten -- 96.9039 0.5529 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.04 -0.09 0.11 0.07 0.00 2 6 -0.25 0.13 0.23 -0.01 -0.03 -0.03 0.01 0.18 0.06 3 6 -0.25 -0.13 0.23 0.01 -0.03 0.03 -0.01 0.18 -0.06 4 6 -0.02 0.00 -0.01 0.00 0.04 0.09 -0.11 0.07 0.00 5 1 0.28 -0.12 -0.21 -0.07 -0.07 -0.04 0.00 0.26 0.13 6 1 0.28 0.12 -0.21 0.07 -0.07 0.04 0.00 0.26 -0.13 7 8 -0.01 0.00 -0.03 0.00 0.08 0.00 0.00 0.00 0.00 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 0.32 -0.07 -0.16 0.10 -0.04 0.12 -0.15 -0.06 0.03 11 6 -0.05 -0.09 -0.05 0.04 0.10 0.07 -0.08 -0.15 0.02 12 6 -0.05 0.09 -0.05 -0.04 0.10 -0.07 0.08 -0.15 -0.02 13 6 0.32 0.07 -0.16 -0.10 -0.04 -0.12 0.15 -0.06 -0.03 14 1 0.04 -0.02 -0.05 0.16 -0.04 0.22 -0.30 -0.04 0.05 15 1 -0.18 0.05 0.18 0.07 0.20 0.13 -0.15 -0.21 0.04 16 1 -0.18 -0.05 0.18 -0.07 0.20 -0.13 0.15 -0.21 -0.04 17 1 0.04 0.02 -0.05 -0.16 -0.04 -0.22 0.30 -0.04 -0.05 18 6 0.00 0.00 0.00 0.10 -0.18 0.05 -0.05 -0.04 0.00 19 1 -0.02 -0.01 0.08 0.16 -0.33 0.02 -0.05 0.02 -0.06 20 1 -0.07 0.03 -0.08 0.19 -0.15 0.12 -0.02 -0.09 0.05 21 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 0.04 -0.04 0.00 22 1 -0.07 -0.03 -0.08 -0.19 -0.15 -0.12 0.02 -0.09 -0.05 23 1 -0.02 0.01 0.08 -0.16 -0.33 -0.02 0.05 0.02 0.06 4 5 6 A A A Frequencies -- 139.2588 167.5243 218.9623 Red. masses -- 8.3621 14.4113 4.4406 Frc consts -- 0.0955 0.2383 0.1254 IR Inten -- 4.1473 0.3688 0.2175 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 2 6 -0.03 0.00 0.20 0.01 0.00 -0.08 0.01 0.10 0.00 3 6 -0.03 0.00 0.20 0.01 0.00 -0.08 -0.01 0.10 0.00 4 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 5 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 6 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 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 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 11 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 12 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 13 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 14 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 15 1 -0.04 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 16 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 18 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 19 1 -0.24 -0.01 0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 20 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 21 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 22 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 23 1 -0.24 0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 7 8 9 A A A Frequencies -- 234.7642 257.9991 359.4713 Red. masses -- 3.8326 1.9099 3.0029 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3488 0.1316 2.8041 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 2 6 0.04 0.00 0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 3 6 0.04 0.00 0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 4 6 0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 5 1 0.04 0.00 0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 6 1 0.04 0.00 0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 7 8 0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 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 -0.07 0.00 -0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 11 6 -0.22 0.00 0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 12 6 -0.22 0.00 0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 13 6 -0.07 0.00 -0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 14 1 -0.09 0.00 -0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 15 1 -0.39 0.00 0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 16 1 -0.39 0.00 0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 17 1 -0.09 0.00 -0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 18 6 0.13 0.00 -0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 19 1 0.15 0.01 -0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 20 1 0.23 -0.01 -0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 21 6 0.13 0.00 -0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 22 1 0.23 0.01 -0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 23 1 0.15 -0.01 -0.26 -0.27 -0.11 0.28 -0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6760 446.6668 500.8325 Red. masses -- 11.0379 7.0419 2.1237 Frc consts -- 0.9926 0.8278 0.3139 IR Inten -- 19.5854 0.0295 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 2 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 3 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 4 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 5 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 6 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 7 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 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 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 11 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 12 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 13 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 14 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 15 1 0.15 0.00 -0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 16 1 0.15 0.00 -0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 17 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 18 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 19 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 20 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 21 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 22 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 23 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 13 14 15 A A A Frequencies -- 554.9708 581.9350 601.5195 Red. masses -- 6.2300 5.5741 5.5641 Frc consts -- 1.1305 1.1122 1.1862 IR Inten -- 17.4422 0.4715 1.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 2 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 3 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 4 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 5 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 6 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 7 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 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 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 11 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 12 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 13 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 15 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 16 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 17 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 18 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 19 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 20 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 21 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 22 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 23 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 16 17 18 A A A Frequencies -- 674.2559 698.0954 734.5418 Red. masses -- 6.7821 12.1765 6.0654 Frc consts -- 1.8166 3.4962 1.9282 IR Inten -- 9.2619 0.8746 4.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 2 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 3 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 4 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 5 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 6 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 7 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 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 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 11 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 12 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 13 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 14 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 15 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 16 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 17 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 18 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 19 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 21 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 22 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 23 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 771.5716 802.2634 819.8915 Red. masses -- 5.8242 1.1457 1.2138 Frc consts -- 2.0429 0.4345 0.4807 IR Inten -- 7.5675 72.1207 0.3621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 3 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 4 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 5 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 6 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 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 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 11 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 12 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 13 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 15 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 16 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 17 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 18 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 19 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 20 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 21 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 22 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 23 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 22 23 24 A A A Frequencies -- 877.5598 891.8731 971.0500 Red. masses -- 1.5088 1.1532 1.4856 Frc consts -- 0.6846 0.5405 0.8254 IR Inten -- 1.2869 13.6223 1.0207 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 2 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 4 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 5 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.40 0.16 0.32 6 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.33 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 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 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 11 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 12 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 13 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 14 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 15 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 16 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 17 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.17 0.01 0.14 18 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 19 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 20 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 21 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 22 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.19 23 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 25 26 27 A A A Frequencies -- 976.7220 984.7889 996.8478 Red. masses -- 1.3223 1.4604 2.0537 Frc consts -- 0.7432 0.8344 1.2024 IR Inten -- 0.0545 2.7328 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 3 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 4 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 5 1 0.27 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 6 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 7 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 11 6 0.02 0.01 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 12 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 13 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 14 1 0.36 -0.05 -0.27 0.15 -0.03 -0.07 0.34 0.05 -0.29 15 1 -0.21 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 16 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 17 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 18 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 19 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 20 1 -0.03 -0.15 0.07 0.03 0.01 0.04 0.08 -0.14 0.13 21 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 22 1 -0.03 0.15 0.06 -0.03 0.00 -0.04 -0.08 -0.14 -0.13 23 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 28 29 30 A A A Frequencies -- 1059.1829 1063.8222 1069.0186 Red. masses -- 1.6384 2.0728 2.1169 Frc consts -- 1.0830 1.3821 1.4254 IR Inten -- 0.0548 1.9148 18.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 2 6 0.00 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 3 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 4 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 5 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 6 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.39 -0.23 7 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 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 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 11 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 12 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 13 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 14 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 15 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 16 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 17 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 18 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 19 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 20 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 21 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 22 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 23 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 31 32 33 A A A Frequencies -- 1095.9585 1099.6180 1101.8490 Red. masses -- 1.1715 5.1768 1.6994 Frc consts -- 0.8290 3.6881 1.2156 IR Inten -- 3.2240 2.8413 9.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 2 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 3 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.03 0.02 -0.01 4 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 5 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.10 -0.14 6 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.12 -0.09 0.14 7 8 -0.02 0.00 -0.01 -0.24 0.00 -0.17 0.00 -0.03 0.00 8 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 0.01 0.00 9 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 0.01 0.00 10 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 11 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 13 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 14 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 15 1 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.15 0.36 0.20 16 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 17 1 0.13 0.01 0.04 -0.16 0.00 -0.09 -0.15 -0.11 -0.02 18 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 19 1 -0.02 0.03 -0.03 0.01 0.00 0.00 -0.07 0.26 -0.12 20 1 0.00 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 21 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 22 1 0.01 0.11 0.05 0.00 -0.10 -0.04 0.12 0.17 0.27 23 1 -0.02 -0.03 -0.03 0.01 0.01 0.01 0.07 0.26 0.12 34 35 36 A A A Frequencies -- 1160.6834 1167.5656 1182.3236 Red. masses -- 1.1605 1.1563 1.2244 Frc consts -- 0.9211 0.9287 1.0084 IR Inten -- 1.3434 3.2240 0.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 6 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 0.03 0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 11 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 12 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 13 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 14 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.05 0.38 15 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 16 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 17 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 18 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 19 1 0.09 -0.35 0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 20 1 -0.09 0.38 -0.29 0.02 -0.51 0.18 0.05 -0.10 0.12 21 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 22 1 -0.09 -0.39 -0.29 -0.01 -0.51 -0.17 0.05 0.10 0.12 23 1 0.09 0.35 0.30 0.07 0.41 0.07 -0.02 -0.08 0.01 37 38 39 A A A Frequencies -- 1198.7247 1203.0568 1208.3337 Red. masses -- 1.4647 1.5017 2.0520 Frc consts -- 1.2401 1.2806 1.7652 IR Inten -- 90.0664 0.8629 164.6918 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 2 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 3 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 4 6 -0.05 -0.06 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 5 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 6 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 7 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 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 0.00 0.00 0.00 -0.03 0.00 10 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 11 6 0.00 -0.01 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 12 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 13 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 14 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.41 15 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 16 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 17 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.02 0.42 18 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 19 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 20 1 0.00 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 21 6 -0.01 0.01 0.02 0.00 -0.04 0.03 0.01 -0.01 -0.01 22 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 23 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 40 41 42 A A A Frequencies -- 1242.7782 1304.0274 1335.8750 Red. masses -- 1.1075 2.6363 1.3209 Frc consts -- 1.0078 2.6413 1.3889 IR Inten -- 3.2065 0.0572 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 5 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 6 1 -0.05 0.00 0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 11 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 0.06 0.02 12 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 13 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 14 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 15 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 16 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 17 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 0.31 18 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 19 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 20 1 0.07 -0.36 0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 21 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 22 1 0.07 0.36 0.22 -0.02 0.03 0.00 0.02 0.22 0.12 23 1 0.06 0.40 0.28 0.01 0.05 0.02 0.05 0.23 0.16 43 44 45 A A A Frequencies -- 1391.6565 1401.5841 1409.4314 Red. masses -- 8.1488 1.1167 3.5018 Frc consts -- 9.2983 1.2924 4.0985 IR Inten -- 220.4684 5.3862 1.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 6 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 7 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 11 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 12 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 13 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 14 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 15 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 16 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 17 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 18 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 19 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 20 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.18 21 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 22 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 23 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 46 47 48 A A A Frequencies -- 1415.2438 1442.4563 1470.5263 Red. masses -- 1.1211 2.2874 6.0524 Frc consts -- 1.3230 2.8041 7.7112 IR Inten -- 3.2378 2.8743 95.5687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 5 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 6 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 7 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 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 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 11 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 12 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 13 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18 14 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 15 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 16 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 17 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 0.13 -0.01 -0.11 18 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 19 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 20 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 21 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 22 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 23 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 49 50 51 A A A Frequencies -- 1544.0848 1665.5453 1691.7768 Red. masses -- 4.5785 9.5866 8.3920 Frc consts -- 6.4316 15.6686 14.1515 IR Inten -- 1.9327 14.3785 17.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 3 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 -0.01 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 6 1 0.06 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 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 0.17 0.01 0.22 -0.11 -0.13 -0.17 0.26 0.13 0.31 11 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 12 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 13 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 14 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 15 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 16 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 17 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 18 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 19 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 20 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 21 6 -0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 0.01 0.08 22 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 23 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 52 53 54 A A A Frequencies -- 2098.5151 2175.9068 2980.4692 Red. masses -- 13.1565 12.8708 1.0869 Frc consts -- 34.1362 35.9035 5.6888 IR Inten -- 632.3685 202.3389 0.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 4 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 0.07 -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 8 0.00 0.01 0.00 0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 19 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 20 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.33 -0.18 0.38 23 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 55 56 57 A A A Frequencies -- 3003.1420 3071.7077 3072.9524 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8127 5.8255 5.8511 IR Inten -- 17.0991 11.6761 4.7419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.00 -0.02 -0.02 -0.02 -0.04 -0.01 -0.03 -0.03 19 1 -0.38 -0.16 -0.13 0.54 0.19 0.14 0.46 0.16 0.12 20 1 -0.34 0.19 0.39 -0.32 0.14 0.32 -0.28 0.13 0.28 21 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.02 -0.03 0.03 22 1 -0.34 -0.19 0.39 -0.28 -0.12 0.27 0.33 0.15 -0.33 23 1 -0.38 0.16 -0.14 0.47 -0.17 0.13 -0.53 0.19 -0.14 58 59 60 A A A Frequencies -- 3165.3505 3166.5232 3186.8170 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3690 6.3687 6.4464 IR Inten -- 57.5673 4.7971 32.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 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 8 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 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.03 0.04 13 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 14 1 0.11 0.72 -0.07 -0.10 -0.64 0.06 -0.02 -0.11 0.01 15 1 0.06 -0.06 0.08 -0.08 0.07 -0.09 0.40 -0.36 0.47 16 1 -0.06 -0.05 -0.07 -0.08 -0.08 -0.10 -0.38 -0.35 -0.45 17 1 -0.10 0.65 0.06 -0.11 0.71 0.07 0.02 -0.10 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3197.0211 3224.5196 3230.6837 Red. masses -- 1.0863 1.0806 1.0870 Frc consts -- 6.5417 6.6200 6.6848 IR Inten -- 59.2382 46.5414 82.6270 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.03 -0.04 3 6 0.00 0.00 0.00 0.02 0.03 0.04 -0.02 -0.04 -0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 -0.02 0.25 -0.44 0.56 0.22 -0.38 0.48 6 1 -0.01 -0.02 -0.02 -0.22 -0.38 -0.48 0.25 0.44 0.56 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 15 1 0.38 -0.34 0.44 0.00 0.00 0.00 0.01 -0.01 0.01 16 1 0.39 0.36 0.46 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.219022048.795262672.00772 X 1.00000 0.00000 0.00254 Y 0.00000 1.00000 -0.00001 Z -0.00254 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): 1.22006 0.88088 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.1 (Joules/Mol) 116.27798 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.67 178.30 200.36 241.03 315.04 (Kelvin) 337.77 371.20 517.20 562.09 642.65 720.59 798.48 837.27 865.45 970.10 1004.40 1056.84 1110.12 1154.28 1179.64 1262.61 1283.20 1397.12 1405.28 1416.89 1434.24 1523.93 1530.60 1538.08 1576.84 1582.10 1585.31 1669.96 1679.86 1701.10 1724.70 1730.93 1738.52 1788.08 1876.20 1922.02 2002.28 2016.56 2027.85 2036.22 2075.37 2115.76 2221.59 2396.35 2434.09 3019.29 3130.64 4288.23 4320.85 4419.50 4421.29 4554.23 4555.91 4585.11 4599.79 4639.36 4648.23 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149540 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.240 98.299 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 26.389 Vibration 1 0.597 1.973 4.427 Vibration 2 0.610 1.929 3.038 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 1.675 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 0.164670D-68 -68.783385 -158.379597 Total V=0 0.281102D+17 16.448864 37.874910 Vib (Bot) 0.173089D-82 -82.761731 -190.565929 Vib (Bot) 1 0.338852D+01 0.530010 1.220392 Vib (Bot) 2 0.164756D+01 0.216841 0.499295 Vib (Bot) 3 0.146042D+01 0.164478 0.378724 Vib (Bot) 4 0.120393D+01 0.080602 0.185592 Vib (Bot) 5 0.903761D+00 -0.043946 -0.101190 Vib (Bot) 6 0.837199D+00 -0.077171 -0.177694 Vib (Bot) 7 0.753577D+00 -0.122872 -0.282924 Vib (Bot) 8 0.510069D+00 -0.292371 -0.673210 Vib (Bot) 9 0.459317D+00 -0.337887 -0.778014 Vib (Bot) 10 0.384963D+00 -0.414581 -0.954607 Vib (Bot) 11 0.327917D+00 -0.484236 -1.114994 Vib (Bot) 12 0.281425D+00 -0.550637 -1.267888 Vib (Bot) 13 0.261347D+00 -0.582783 -1.341908 Vib (Bot) 14 0.247850D+00 -0.605812 -1.394933 Vib (V=0) 0.295473D+03 2.470518 5.688578 Vib (V=0) 1 0.392521D+01 0.593863 1.367419 Vib (V=0) 2 0.222176D+01 0.346697 0.798299 Vib (V=0) 3 0.204364D+01 0.310404 0.714733 Vib (V=0) 4 0.180363D+01 0.256147 0.589801 Vib (V=0) 5 0.153285D+01 0.185500 0.427130 Vib (V=0) 6 0.147514D+01 0.168834 0.388754 Vib (V=0) 7 0.140437D+01 0.147480 0.339586 Vib (V=0) 8 0.121426D+01 0.084312 0.194137 Vib (V=0) 9 0.117895D+01 0.071495 0.164624 Vib (V=0) 10 0.113103D+01 0.053473 0.123127 Vib (V=0) 11 0.109794D+01 0.040578 0.093434 Vib (V=0) 12 0.107376D+01 0.030907 0.071166 Vib (V=0) 13 0.106418D+01 0.027016 0.062207 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008031 13.834002 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014516 -0.000051873 -0.000011229 2 6 0.000031152 0.000057533 -0.000043017 3 6 -0.000013675 -0.000120811 0.000047026 4 6 -0.000019196 0.000099658 0.000030633 5 1 -0.000014858 0.000020854 0.000033727 6 1 0.000012426 0.000028054 -0.000034694 7 8 -0.000027021 0.000017397 0.000013805 8 8 0.000025554 -0.000077904 -0.000026316 9 8 0.000002375 0.000024771 -0.000001447 10 6 0.000006946 0.000020510 -0.000050160 11 6 -0.000015218 0.000029816 0.000018854 12 6 0.000005229 -0.000089650 -0.000005958 13 6 -0.000020014 0.000006295 0.000027150 14 1 0.000002246 -0.000009831 0.000003280 15 1 -0.000002514 0.000002099 0.000004027 16 1 0.000017320 0.000021220 -0.000019460 17 1 -0.000006256 0.000020962 0.000000811 18 6 -0.000000066 -0.000005004 0.000058747 19 1 0.000020376 0.000007380 -0.000010062 20 1 -0.000023562 0.000018088 -0.000023217 21 6 0.000009721 -0.000017944 0.000006455 22 1 -0.000015693 -0.000000782 -0.000018202 23 1 0.000010212 -0.000000839 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120811 RMS 0.000032456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069506 RMS 0.000008956 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03603 0.00050 0.00164 0.00277 0.00355 Eigenvalues --- 0.00392 0.00424 0.00699 0.00775 0.00783 Eigenvalues --- 0.00866 0.00910 0.01025 0.01218 0.01311 Eigenvalues --- 0.01372 0.01562 0.01608 0.01806 0.01808 Eigenvalues --- 0.01949 0.02344 0.02681 0.02960 0.03104 Eigenvalues --- 0.03690 0.03748 0.03801 0.03853 0.03961 Eigenvalues --- 0.04123 0.05223 0.05556 0.06112 0.07267 Eigenvalues --- 0.08010 0.09758 0.09783 0.10478 0.14762 Eigenvalues --- 0.17867 0.19870 0.21820 0.24367 0.25220 Eigenvalues --- 0.26073 0.27491 0.27696 0.29037 0.29190 Eigenvalues --- 0.32170 0.32425 0.33767 0.33978 0.34454 Eigenvalues --- 0.36147 0.36407 0.41446 0.44976 0.48398 Eigenvalues --- 0.62715 0.94764 0.95472 Eigenvalue 1 is -3.60D-02 should be greater than 0.000000 Eigenvector: R7 R13 R9 R14 R21 1 0.36301 0.36087 0.21795 0.21523 0.16573 R18 R8 R12 D26 D22 1 0.16283 0.13926 0.13881 0.13186 -0.13143 Angle between quadratic step and forces= 60.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81224 0.00001 0.00000 0.00003 0.00003 2.81227 R2 2.66373 0.00001 0.00000 0.00009 0.00009 2.66382 R3 2.30651 -0.00002 0.00000 -0.00003 -0.00003 2.30648 R4 4.56602 0.00000 0.00000 0.00000 0.00000 4.56602 R5 2.66489 -0.00005 0.00000 -0.00015 -0.00015 2.66474 R6 2.06478 -0.00003 0.00000 -0.00011 -0.00011 2.06468 R7 4.10144 0.00000 0.00000 -0.00005 -0.00005 4.10139 R8 4.97958 -0.00001 0.00000 -0.00002 -0.00002 4.97956 R9 4.83787 0.00000 0.00000 0.00014 0.00014 4.83801 R10 2.81224 0.00002 0.00000 0.00003 0.00003 2.81227 R11 2.06453 0.00004 0.00000 0.00014 0.00014 2.06468 R12 4.97961 0.00000 0.00000 -0.00005 -0.00005 4.97956 R13 4.10144 0.00000 0.00000 -0.00005 -0.00005 4.10139 R14 4.83798 0.00001 0.00000 0.00003 0.00003 4.83801 R15 2.66380 -0.00001 0.00000 0.00002 0.00002 2.66382 R16 2.30656 -0.00007 0.00000 -0.00008 -0.00008 2.30648 R17 4.56602 0.00000 0.00000 0.00000 0.00000 4.56602 R18 4.57985 -0.00001 0.00000 -0.00019 -0.00019 4.57966 R19 4.99610 -0.00001 0.00000 -0.00006 -0.00006 4.99604 R20 4.99606 0.00001 0.00000 -0.00001 -0.00001 4.99604 R21 4.57969 0.00001 0.00000 -0.00003 -0.00003 4.57966 R22 5.21183 0.00000 0.00000 0.00012 0.00012 5.21195 R23 5.21181 0.00000 0.00000 0.00014 0.00014 5.21195 R24 5.08886 -0.00001 0.00000 0.00022 0.00022 5.08908 R25 5.08905 0.00000 0.00000 0.00003 0.00003 5.08908 R26 2.63504 -0.00002 0.00000 -0.00003 -0.00003 2.63501 R27 2.08292 0.00001 0.00000 0.00003 0.00003 2.08295 R28 2.81517 0.00002 0.00000 0.00008 0.00008 2.81525 R29 2.63957 -0.00005 0.00000 -0.00009 -0.00009 2.63948 R30 2.07773 -0.00001 0.00000 0.00000 0.00000 2.07773 R31 2.63493 0.00003 0.00000 0.00007 0.00007 2.63501 R32 2.07764 0.00003 0.00000 0.00009 0.00009 2.07773 R33 2.08290 0.00001 0.00000 0.00005 0.00005 2.08295 R34 2.81526 -0.00001 0.00000 -0.00001 -0.00001 2.81525 R35 2.12416 -0.00002 0.00000 -0.00007 -0.00007 2.12409 R36 2.12827 -0.00004 0.00000 -0.00012 -0.00012 2.12815 R37 2.87635 -0.00002 0.00000 -0.00004 -0.00004 2.87631 R38 2.12821 -0.00002 0.00000 -0.00006 -0.00006 2.12815 R39 2.12411 -0.00002 0.00000 -0.00002 -0.00002 2.12409 A1 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A2 2.35349 0.00001 0.00000 0.00008 0.00008 2.35357 A3 1.61180 0.00000 0.00000 -0.00003 -0.00003 1.61177 A4 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02631 A5 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86726 A6 2.10162 0.00000 0.00000 -0.00006 -0.00006 2.10155 A7 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A8 2.28594 -0.00001 0.00000 0.00000 0.00000 2.28594 A9 1.56428 0.00000 0.00000 -0.00001 -0.00001 1.56427 A10 2.19867 0.00000 0.00000 0.00010 0.00010 2.19877 A11 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A12 1.56827 0.00000 0.00000 -0.00001 -0.00001 1.56826 A13 2.31612 0.00000 0.00000 -0.00004 -0.00004 2.31609 A14 1.30338 0.00000 0.00000 -0.00005 -0.00005 1.30333 A15 0.86231 0.00000 0.00000 -0.00001 -0.00001 0.86230 A16 1.86718 0.00001 0.00000 0.00008 0.00008 1.86726 A17 2.19878 -0.00001 0.00000 0.00000 0.00000 2.19877 A18 1.56824 0.00000 0.00000 0.00002 0.00002 1.56826 A19 1.87510 0.00000 0.00000 0.00006 0.00006 1.87516 A20 2.31601 0.00001 0.00000 0.00007 0.00007 2.31609 A21 2.10166 -0.00001 0.00000 -0.00010 -0.00010 2.10155 A22 2.28591 0.00000 0.00000 0.00003 0.00003 2.28594 A23 1.73816 -0.00001 0.00000 0.00000 0.00000 1.73816 A24 1.56431 -0.00001 0.00000 -0.00004 -0.00004 1.56427 A25 1.30336 0.00000 0.00000 -0.00003 -0.00003 1.30333 A26 0.86226 0.00001 0.00000 0.00004 0.00004 0.86230 A27 1.90335 -0.00001 0.00000 -0.00005 -0.00005 1.90330 A28 2.35353 0.00001 0.00000 0.00004 0.00004 2.35357 A29 1.61182 -0.00001 0.00000 -0.00004 -0.00004 1.61177 A30 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A31 1.88352 -0.00001 0.00000 -0.00001 -0.00001 1.88351 A32 1.76091 -0.00001 0.00000 -0.00005 -0.00005 1.76086 A33 1.76093 0.00000 0.00000 -0.00007 -0.00007 1.76086 A34 0.85699 -0.00001 0.00000 -0.00002 -0.00002 0.85697 A35 1.74182 0.00000 0.00000 0.00002 0.00002 1.74184 A36 1.41691 0.00000 0.00000 0.00008 0.00008 1.41700 A37 2.20233 -0.00001 0.00000 0.00001 0.00001 2.20234 A38 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A39 2.08908 0.00000 0.00000 -0.00002 -0.00002 2.08906 A40 2.02214 0.00000 0.00000 -0.00005 -0.00005 2.02209 A41 1.57334 0.00000 0.00000 -0.00001 -0.00001 1.57333 A42 2.02069 0.00000 0.00000 0.00002 0.00002 2.02070 A43 1.81865 0.00000 0.00000 0.00000 0.00000 1.81865 A44 1.60410 0.00001 0.00000 0.00004 0.00004 1.60413 A45 2.06149 0.00000 0.00000 0.00002 0.00002 2.06152 A46 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10779 A47 2.10129 -0.00001 0.00000 0.00000 0.00000 2.10129 A48 1.57334 0.00000 0.00000 -0.00001 -0.00001 1.57333 A49 2.02068 0.00000 0.00000 0.00002 0.00002 2.02070 A50 1.81862 0.00000 0.00000 0.00003 0.00003 1.81865 A51 1.60414 -0.00001 0.00000 -0.00001 -0.00001 1.60413 A52 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A53 2.10122 0.00000 0.00000 0.00008 0.00008 2.10129 A54 2.10786 0.00000 0.00000 -0.00007 -0.00007 2.10779 A55 1.74188 0.00000 0.00000 -0.00003 -0.00003 1.74184 A56 1.41700 0.00000 0.00000 0.00000 0.00000 1.41699 A57 2.20234 0.00001 0.00000 0.00000 0.00000 2.20234 A58 2.10277 0.00001 0.00000 0.00004 0.00004 2.10281 A59 2.08909 0.00000 0.00000 -0.00003 -0.00003 2.08906 A60 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A61 1.92421 0.00000 0.00000 -0.00005 -0.00005 1.92415 A62 1.87295 0.00000 0.00000 0.00005 0.00005 1.87300 A63 1.98130 -0.00001 0.00000 -0.00004 -0.00004 1.98125 A64 1.85497 0.00000 0.00000 0.00006 0.00006 1.85503 A65 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A66 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A67 1.86430 0.00000 0.00000 0.00007 0.00007 1.86437 A68 0.84422 0.00000 0.00000 -0.00002 -0.00002 0.84420 A69 1.95535 0.00000 0.00000 0.00005 0.00005 1.95540 A70 2.19524 0.00000 0.00000 0.00008 0.00008 2.19533 A71 1.98121 0.00000 0.00000 0.00004 0.00004 1.98125 A72 1.87306 0.00000 0.00000 -0.00006 -0.00006 1.87300 A73 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92415 A74 1.90508 0.00000 0.00000 0.00006 0.00006 1.90514 A75 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A76 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A77 1.86437 0.00000 0.00000 0.00000 0.00000 1.86437 A78 0.84423 -0.00001 0.00000 -0.00004 -0.00004 0.84420 A79 1.95541 0.00000 0.00000 -0.00001 -0.00001 1.95540 A80 2.19535 -0.00001 0.00000 -0.00003 -0.00003 2.19533 D1 -0.00999 0.00000 0.00000 0.00006 0.00006 -0.00993 D2 -2.68153 0.00000 0.00000 -0.00003 -0.00003 -2.68157 D3 1.93920 0.00000 0.00000 0.00004 0.00004 1.93924 D4 1.82570 0.00000 0.00000 0.00005 0.00005 1.82574 D5 2.34630 0.00000 0.00000 0.00002 0.00002 2.34632 D6 3.12871 0.00000 0.00000 0.00003 0.00003 3.12875 D7 0.45717 0.00000 0.00000 -0.00006 -0.00006 0.45711 D8 -1.20528 0.00000 0.00000 0.00001 0.00001 -1.20527 D9 -1.31879 0.00000 0.00000 0.00002 0.00002 -1.31877 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2.10095 D121 1.76019 0.00000 0.00000 0.00004 0.00004 1.76023 D122 2.97307 0.00000 0.00000 0.00004 0.00004 2.97311 D123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D124 -2.94904 0.00000 0.00000 -0.00001 -0.00001 -2.94905 D125 0.59974 0.00000 0.00000 -0.00004 -0.00004 0.59970 D126 0.02336 0.00000 0.00000 0.00005 0.00005 0.02341 D127 -2.71104 0.00000 0.00000 0.00002 0.00002 -2.71103 D128 1.15182 0.00000 0.00000 -0.00002 -0.00002 1.15180 D129 -3.02483 0.00000 0.00000 0.00003 0.00003 -3.02479 D130 -1.01159 0.00000 0.00000 -0.00006 -0.00006 -1.01165 D131 1.24182 0.00000 0.00000 0.00000 0.00000 1.24181 D132 -2.93483 0.00000 0.00000 0.00005 0.00005 -2.93478 D133 -0.92159 0.00000 0.00000 -0.00004 -0.00004 -0.92163 D134 -0.57389 0.00000 0.00000 0.00003 0.00003 -0.57387 D135 1.53264 0.00000 0.00000 0.00009 0.00009 1.53273 D136 -2.73730 0.00000 0.00000 -0.00001 -0.00001 -2.73731 D137 2.95671 0.00000 0.00000 -0.00001 -0.00001 2.95670 D138 -1.21994 0.00000 0.00000 0.00005 0.00005 -1.21989 D139 0.79330 0.00000 0.00000 -0.00005 -0.00005 0.79325 D140 -0.74076 0.00000 0.00000 0.00003 0.00003 -0.74073 D141 -1.30212 0.00000 0.00000 0.00001 0.00001 -1.30211 D142 -0.36451 0.00000 0.00000 0.00001 0.00001 -0.36449 D143 -2.76513 0.00000 0.00000 -0.00003 -0.00003 -2.76516 D144 2.95670 0.00000 0.00000 -0.00006 -0.00006 2.95664 D145 -2.38887 0.00000 0.00000 -0.00005 -0.00005 -2.38893 D146 1.45760 0.00000 0.00000 -0.00005 -0.00005 1.45755 D147 0.89624 0.00000 0.00000 -0.00007 -0.00007 0.89617 D148 1.83385 -0.00001 0.00000 -0.00007 -0.00007 1.83378 D149 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D150 -2.08837 0.00000 0.00000 -0.00002 -0.00002 -2.08838 D151 2.16553 0.00000 0.00000 0.00000 0.00000 2.16554 D152 -2.16560 0.00000 0.00000 0.00007 0.00007 -2.16554 D153 2.02919 0.00000 0.00000 0.00007 0.00007 2.02927 D154 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D155 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D156 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D157 -2.02929 0.00000 0.00000 0.00002 0.00002 -2.02927 D158 0.74070 0.00000 0.00000 0.00003 0.00003 0.74073 D159 1.30210 0.00000 0.00000 0.00001 0.00001 1.30211 D160 0.36443 0.00001 0.00000 0.00007 0.00007 0.36449 D161 -1.45752 0.00000 0.00000 -0.00003 -0.00003 -1.45755 D162 -0.89612 0.00000 0.00000 -0.00004 -0.00004 -0.89617 D163 -1.83379 0.00001 0.00000 0.00001 0.00001 -1.83378 D164 2.76524 -0.00001 0.00000 -0.00008 -0.00008 2.76516 D165 -2.95656 -0.00001 0.00000 -0.00009 -0.00009 -2.95664 D166 2.38896 0.00001 0.00000 -0.00003 -0.00003 2.38893 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-3.613679D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2206 -DE/DX = 0.0 ! ! R4 R(1,19) 2.4162 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4102 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,11) 2.6351 -DE/DX = 0.0 ! ! R9 R(2,14) 2.5601 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R11 R(3,6) 1.0925 -DE/DX = 0.0 ! ! R12 R(3,12) 2.6351 -DE/DX = 0.0 ! ! R13 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R14 R(3,17) 2.5601 -DE/DX = 0.0 ! ! R15 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R16 R(4,8) 1.2206 -DE/DX = -0.0001 ! ! R17 R(4,23) 2.4162 -DE/DX = 0.0 ! ! R18 R(5,10) 2.4236 -DE/DX = 0.0 ! ! R19 R(5,11) 2.6438 -DE/DX = 0.0 ! ! R20 R(6,12) 2.6438 -DE/DX = 0.0 ! ! R21 R(6,13) 2.4235 -DE/DX = 0.0 ! ! R22 R(7,19) 2.758 -DE/DX = 0.0 ! ! R23 R(7,23) 2.758 -DE/DX = 0.0 ! ! R24 R(8,23) 2.6929 -DE/DX = 0.0 ! ! R25 R(9,19) 2.693 -DE/DX = 0.0 ! ! R26 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R28 R(10,18) 1.4897 -DE/DX = 0.0 ! ! R29 R(11,12) 1.3968 -DE/DX = -0.0001 ! ! R30 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R31 R(12,13) 1.3943 -DE/DX = 0.0 ! ! R32 R(12,16) 1.0994 -DE/DX = 0.0 ! ! R33 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R34 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R35 R(18,19) 1.1241 -DE/DX = 0.0 ! ! R36 R(18,20) 1.1262 -DE/DX = 0.0 ! ! R37 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R38 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R39 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0518 -DE/DX = 0.0 ! ! A2 A(2,1,9) 134.845 -DE/DX = 0.0 ! ! A3 A(2,1,19) 92.3496 -DE/DX = 0.0 ! ! A4 A(7,1,9) 116.1031 -DE/DX = 0.0 ! ! A5 A(1,2,3) 106.9864 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.4137 -DE/DX = 0.0 ! ! A7 A(1,2,10) 99.5893 -DE/DX = 0.0 ! ! A8 A(1,2,11) 130.9749 -DE/DX = 0.0 ! ! A9 A(1,2,14) 89.6267 -DE/DX = 0.0 ! ! A10 A(3,2,5) 125.9746 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.4402 -DE/DX = 0.0 ! ! A12 A(3,2,11) 89.855 -DE/DX = 0.0 ! ! A13 A(3,2,14) 132.704 -DE/DX = 0.0 ! ! A14 A(5,2,14) 74.6781 -DE/DX = 0.0 ! ! A15 A(11,2,14) 49.4064 -DE/DX = 0.0 ! ! A16 A(2,3,4) 106.9814 -DE/DX = 0.0 ! ! A17 A(2,3,6) 125.9806 -DE/DX = 0.0 ! ! A18 A(2,3,12) 89.8536 -DE/DX = 0.0 ! ! A19 A(2,3,13) 107.4353 -DE/DX = 0.0 ! ! A20 A(2,3,17) 132.6979 -DE/DX = 0.0 ! ! A21 A(4,3,6) 120.416 -DE/DX = 0.0 ! ! A22 A(4,3,12) 130.9729 -DE/DX = 0.0 ! ! A23 A(4,3,13) 99.5893 -DE/DX = 0.0 ! ! A24 A(4,3,17) 89.6285 -DE/DX = 0.0 ! ! A25 A(6,3,17) 74.677 -DE/DX = 0.0 ! ! A26 A(12,3,17) 49.4037 -DE/DX = 0.0 ! ! A27 A(3,4,7) 109.0538 -DE/DX = 0.0 ! ! A28 A(3,4,8) 134.8475 -DE/DX = 0.0 ! ! A29 A(3,4,23) 92.3503 -DE/DX = 0.0 ! ! A30 A(7,4,8) 116.0986 -DE/DX = 0.0 ! ! A31 A(1,7,4) 107.9179 -DE/DX = 0.0 ! ! A32 A(1,7,23) 100.8929 -DE/DX = 0.0 ! ! A33 A(4,7,19) 100.8938 -DE/DX = 0.0 ! ! A34 A(19,7,23) 49.1021 -DE/DX = 0.0 ! ! A35 A(2,10,18) 99.7991 -DE/DX = 0.0 ! ! A36 A(5,10,14) 81.1831 -DE/DX = 0.0 ! ! A37 A(5,10,18) 126.1842 -DE/DX = 0.0 ! ! A38 A(11,10,14) 120.4814 -DE/DX = 0.0 ! ! A39 A(11,10,18) 119.6953 -DE/DX = 0.0 ! ! A40 A(14,10,18) 115.8601 -DE/DX = 0.0 ! ! A41 A(2,11,12) 90.1457 -DE/DX = 0.0 ! ! A42 A(2,11,15) 115.7768 -DE/DX = 0.0 ! ! A43 A(5,11,12) 104.2011 -DE/DX = 0.0 ! ! A44 A(5,11,15) 91.908 -DE/DX = 0.0 ! ! A45 A(10,11,12) 118.1149 -DE/DX = 0.0 ! ! A46 A(10,11,15) 120.769 -DE/DX = 0.0 ! ! A47 A(12,11,15) 120.3952 -DE/DX = 0.0 ! ! A48 A(3,12,11) 90.1457 -DE/DX = 0.0 ! ! A49 A(3,12,16) 115.7763 -DE/DX = 0.0 ! ! A50 A(6,12,11) 104.199 -DE/DX = 0.0 ! ! A51 A(6,12,16) 91.9105 -DE/DX = 0.0 ! ! A52 A(11,12,13) 118.1161 -DE/DX = 0.0 ! ! A53 A(11,12,16) 120.3908 -DE/DX = 0.0 ! ! A54 A(13,12,16) 120.7717 -DE/DX = 0.0 ! ! A55 A(3,13,21) 99.8021 -DE/DX = 0.0 ! ! A56 A(6,13,17) 81.1881 -DE/DX = 0.0 ! ! A57 A(6,13,21) 126.1846 -DE/DX = 0.0 ! ! A58 A(12,13,17) 120.4796 -DE/DX = 0.0 ! ! A59 A(12,13,21) 119.6961 -DE/DX = 0.0 ! ! A60 A(17,13,21) 115.8574 -DE/DX = 0.0 ! ! A61 A(10,18,19) 110.249 -DE/DX = 0.0 ! ! A62 A(10,18,20) 107.3121 -DE/DX = 0.0 ! ! A63 A(10,18,21) 113.5199 -DE/DX = 0.0 ! ! A64 A(19,18,20) 106.2818 -DE/DX = 0.0 ! ! A65 A(19,18,21) 110.0244 -DE/DX = 0.0 ! ! A66 A(20,18,21) 109.158 -DE/DX = 0.0 ! ! A67 A(1,19,18) 106.8168 -DE/DX = 0.0 ! ! A68 A(7,19,9) 48.3701 -DE/DX = 0.0 ! ! A69 A(7,19,18) 112.0332 -DE/DX = 0.0 ! ! A70 A(9,19,18) 125.7783 -DE/DX = 0.0 ! ! A71 A(13,21,18) 113.5149 -DE/DX = 0.0 ! ! A72 A(13,21,22) 107.3183 -DE/DX = 0.0 ! ! A73 A(13,21,23) 110.2466 -DE/DX = 0.0 ! ! A74 A(18,21,22) 109.1532 -DE/DX = 0.0 ! ! A75 A(18,21,23) 110.0249 -DE/DX = 0.0 ! ! A76 A(22,21,23) 106.2881 -DE/DX = 0.0 ! ! A77 A(4,23,21) 106.8207 -DE/DX = 0.0 ! ! A78 A(7,23,8) 48.3711 -DE/DX = 0.0 ! ! A79 A(7,23,21) 112.0367 -DE/DX = 0.0 ! ! A80 A(8,23,21) 125.7845 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.5723 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6405 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 111.1082 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 104.6046 -DE/DX = 0.0 ! ! D5 D(7,1,2,14) 134.433 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) 179.262 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) 26.1938 -DE/DX = 0.0 ! ! D8 D(9,1,2,10) -69.0575 -DE/DX = 0.0 ! ! D9 D(9,1,2,11) -75.561 -DE/DX = 0.0 ! ! D10 D(9,1,2,14) -45.7327 -DE/DX = 0.0 ! ! D11 D(19,1,2,3) -89.4367 -DE/DX = 0.0 ! ! D12 D(19,1,2,5) 117.4951 -DE/DX = 0.0 ! ! D13 D(19,1,2,10) 22.2437 -DE/DX = 0.0 ! ! D14 D(19,1,2,11) 15.7402 -DE/DX = 0.0 ! ! D15 D(19,1,2,14) 45.5686 -DE/DX = 0.0 ! ! D16 D(2,1,7,4) 0.9282 -DE/DX = 0.0 ! ! D17 D(2,1,7,23) -62.0278 -DE/DX = 0.0 ! ! D18 D(9,1,7,4) -178.941 -DE/DX = 0.0 ! ! D19 D(9,1,7,23) 118.103 -DE/DX = 0.0 ! ! D20 D(2,1,19,18) 4.0146 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) 0.002 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) -151.1459 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 133.2232 -DE/DX = 0.0 ! ! D24 D(1,2,3,13) 106.1711 -DE/DX = 0.0 ! ! D25 D(1,2,3,17) 105.8178 -DE/DX = 0.0 ! ! D26 D(5,2,3,4) 151.1429 -DE/DX = 0.0 ! ! D27 D(5,2,3,6) -0.005 -DE/DX = 0.0 ! ! D28 D(5,2,3,12) -75.6359 -DE/DX = 0.0 ! ! D29 D(5,2,3,13) -102.688 -DE/DX = 0.0 ! ! D30 D(5,2,3,17) -103.0412 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -106.1712 -DE/DX = 0.0 ! ! D32 D(10,2,3,6) 102.6809 -DE/DX = 0.0 ! ! D33 D(10,2,3,12) 27.05 -DE/DX = 0.0 ! ! D34 D(10,2,3,13) -0.002 -DE/DX = 0.0 ! ! D35 D(10,2,3,17) -0.3553 -DE/DX = 0.0 ! ! D36 D(11,2,3,4) -133.2233 -DE/DX = 0.0 ! ! D37 D(11,2,3,6) 75.6288 -DE/DX = 0.0 ! ! D38 D(11,2,3,12) -0.0021 -DE/DX = 0.0 ! ! D39 D(11,2,3,13) -27.0542 -DE/DX = 0.0 ! ! D40 D(11,2,3,17) -27.4075 -DE/DX = 0.0 ! ! D41 D(14,2,3,4) -105.82 -DE/DX = 0.0 ! ! D42 D(14,2,3,6) 103.0321 -DE/DX = 0.0 ! ! D43 D(14,2,3,12) 27.4012 -DE/DX = 0.0 ! ! D44 D(14,2,3,13) 0.3491 -DE/DX = 0.0 ! ! D45 D(14,2,3,17) -0.0042 -DE/DX = 0.0 ! ! D46 D(1,2,10,18) -49.9229 -DE/DX = 0.0 ! ! D47 D(3,2,10,18) 61.4007 -DE/DX = 0.0 ! ! D48 D(1,2,11,12) -112.6242 -DE/DX = 0.0 ! ! D49 D(1,2,11,15) 123.1052 -DE/DX = 0.0 ! ! D50 D(3,2,11,12) 0.004 -DE/DX = 0.0 ! ! D51 D(3,2,11,15) -124.2665 -DE/DX = 0.0 ! ! D52 D(14,2,11,12) -153.5461 -DE/DX = 0.0 ! ! D53 D(14,2,11,15) 82.1834 -DE/DX = 0.0 ! ! D54 D(2,3,4,7) 0.569 -DE/DX = 0.0 ! ! D55 D(2,3,4,8) -179.274 -DE/DX = 0.0 ! ! D56 D(2,3,4,23) 89.4322 -DE/DX = 0.0 ! ! D57 D(6,3,4,7) 153.6451 -DE/DX = 0.0 ! ! D58 D(6,3,4,8) -26.1979 -DE/DX = 0.0 ! ! D59 D(6,3,4,23) -117.4916 -DE/DX = 0.0 ! ! D60 D(12,3,4,7) -104.6001 -DE/DX = 0.0 ! ! D61 D(12,3,4,8) 75.5569 -DE/DX = 0.0 ! ! D62 D(12,3,4,23) -15.7369 -DE/DX = 0.0 ! ! D63 D(13,3,4,7) -111.1047 -DE/DX = 0.0 ! ! D64 D(13,3,4,8) 69.0523 -DE/DX = 0.0 ! ! D65 D(13,3,4,23) -22.2415 -DE/DX = 0.0 ! ! D66 D(17,3,4,7) -134.429 -DE/DX = 0.0 ! ! D67 D(17,3,4,8) 45.728 -DE/DX = 0.0 ! ! D68 D(17,3,4,23) -45.5657 -DE/DX = 0.0 ! ! D69 D(2,3,12,11) 0.004 -DE/DX = 0.0 ! ! D70 D(2,3,12,16) 124.2692 -DE/DX = 0.0 ! ! D71 D(4,3,12,11) 112.6235 -DE/DX = 0.0 ! ! D72 D(4,3,12,16) -123.1113 -DE/DX = 0.0 ! ! D73 D(17,3,12,11) 153.5482 -DE/DX = 0.0 ! ! D74 D(17,3,12,16) -82.1867 -DE/DX = 0.0 ! ! D75 D(2,3,13,21) -61.398 -DE/DX = 0.0 ! ! D76 D(4,3,13,21) 49.9188 -DE/DX = 0.0 ! ! D77 D(3,4,7,1) -0.927 -DE/DX = 0.0 ! ! D78 D(3,4,7,19) 62.0288 -DE/DX = 0.0 ! ! D79 D(8,4,7,1) 178.949 -DE/DX = 0.0 ! ! D80 D(8,4,7,19) -118.0951 -DE/DX = 0.0 ! ! D81 D(3,4,23,21) -4.0165 -DE/DX = 0.0 ! ! D82 D(2,5,10,11) -110.5509 -DE/DX = 0.0 ! ! D83 D(3,6,12,13) -59.1543 -DE/DX = 0.0 ! ! D84 D(4,7,19,9) -137.5499 -DE/DX = 0.0 ! ! D85 D(4,7,19,18) -18.5944 -DE/DX = 0.0 ! ! D86 D(23,7,19,9) -172.7273 -DE/DX = 0.0 ! ! D87 D(23,7,19,18) -53.7719 -DE/DX = 0.0 ! ! D88 D(1,7,23,8) 137.5533 -DE/DX = 0.0 ! ! D89 D(1,7,23,21) 18.5923 -DE/DX = 0.0 ! ! D90 D(19,7,23,8) 172.7317 -DE/DX = 0.0 ! ! D91 D(19,7,23,21) 53.7707 -DE/DX = 0.0 ! ! D92 D(14,10,11,12) 168.9634 -DE/DX = 0.0 ! ! D93 D(14,10,11,15) -1.347 -DE/DX = 0.0 ! ! D94 D(18,10,11,12) -34.3556 -DE/DX = 0.0 ! ! D95 D(18,10,11,15) 155.334 -DE/DX = 0.0 ! ! D96 D(2,10,18,19) 57.9649 -DE/DX = 0.0 ! ! D97 D(2,10,18,20) 173.3053 -DE/DX = 0.0 ! ! D98 D(2,10,18,21) -65.9942 -DE/DX = 0.0 ! ! D99 D(5,10,18,19) 52.8091 -DE/DX = 0.0 ! ! D100 D(5,10,18,20) 168.1495 -DE/DX = 0.0 ! ! D101 D(5,10,18,21) -71.15 -DE/DX = 0.0 ! ! D102 D(11,10,18,19) 156.8361 -DE/DX = 0.0 ! ! D103 D(11,10,18,20) -87.8235 -DE/DX = 0.0 ! ! D104 D(11,10,18,21) 32.877 -DE/DX = 0.0 ! ! D105 D(14,10,18,19) -45.4421 -DE/DX = 0.0 ! ! D106 D(14,10,18,20) 69.8983 -DE/DX = 0.0 ! ! D107 D(14,10,18,21) -169.4012 -DE/DX = 0.0 ! ! D108 D(2,11,12,3) -0.0021 -DE/DX = 0.0 ! ! D109 D(2,11,12,6) -19.5236 -DE/DX = 0.0 ! ! D110 D(2,11,12,13) 49.9697 -DE/DX = 0.0 ! ! D111 D(2,11,12,16) -120.3748 -DE/DX = 0.0 ! ! D112 D(5,11,12,3) 19.5214 -DE/DX = 0.0 ! ! D113 D(5,11,12,6) 0.0 -DE/DX = 0.0 ! ! D114 D(5,11,12,13) 69.4933 -DE/DX = 0.0 ! ! D115 D(5,11,12,16) -100.8512 -DE/DX = 0.0 ! ! D116 D(10,11,12,3) -49.9754 -DE/DX = 0.0 ! ! D117 D(10,11,12,6) -69.4968 -DE/DX = 0.0 ! ! D118 D(10,11,12,13) -0.0035 -DE/DX = 0.0 ! ! D119 D(10,11,12,16) -170.348 -DE/DX = 0.0 ! ! D120 D(15,11,12,3) 120.3726 -DE/DX = 0.0 ! ! D121 D(15,11,12,6) 100.8512 -DE/DX = 0.0 ! ! D122 D(15,11,12,13) 170.3444 -DE/DX = 0.0 ! ! D123 D(15,11,12,16) 0.0 -DE/DX = 0.0 ! ! D124 D(11,12,13,17) -168.9676 -DE/DX = 0.0 ! ! D125 D(11,12,13,21) 34.3626 -DE/DX = 0.0 ! ! D126 D(16,12,13,17) 1.3384 -DE/DX = 0.0 ! ! D127 D(16,12,13,21) -155.3314 -DE/DX = 0.0 ! ! D128 D(3,13,21,18) 65.9944 -DE/DX = 0.0 ! ! D129 D(3,13,21,22) -173.3099 -DE/DX = 0.0 ! ! D130 D(3,13,21,23) -57.9598 -DE/DX = 0.0 ! ! D131 D(6,13,21,18) 71.1509 -DE/DX = 0.0 ! ! D132 D(6,13,21,22) -168.1534 -DE/DX = 0.0 ! ! D133 D(6,13,21,23) -52.8033 -DE/DX = 0.0 ! ! D134 D(12,13,21,18) -32.8818 -DE/DX = 0.0 ! ! D135 D(12,13,21,22) 87.8139 -DE/DX = 0.0 ! ! D136 D(12,13,21,23) -156.836 -DE/DX = 0.0 ! ! D137 D(17,13,21,18) 169.4069 -DE/DX = 0.0 ! ! D138 D(17,13,21,22) -69.8974 -DE/DX = 0.0 ! ! D139 D(17,13,21,23) 45.4527 -DE/DX = 0.0 ! ! D140 D(10,18,19,1) -42.4424 -DE/DX = 0.0 ! ! D141 D(10,18,19,7) -74.606 -DE/DX = 0.0 ! ! D142 D(10,18,19,9) -20.8847 -DE/DX = 0.0 ! ! D143 D(20,18,19,1) -158.4301 -DE/DX = 0.0 ! ! D144 D(20,18,19,7) 169.4063 -DE/DX = 0.0 ! ! D145 D(20,18,19,9) -136.8723 -DE/DX = 0.0 ! ! D146 D(21,18,19,1) 83.5141 -DE/DX = 0.0 ! ! D147 D(21,18,19,7) 51.3505 -DE/DX = 0.0 ! ! D148 D(21,18,19,9) 105.0718 -DE/DX = 0.0 ! ! D149 D(10,18,21,13) 0.0012 -DE/DX = 0.0 ! ! D150 D(10,18,21,22) -119.6546 -DE/DX = 0.0 ! ! D151 D(10,18,21,23) 124.0759 -DE/DX = 0.0 ! ! D152 D(19,18,21,13) -124.0798 -DE/DX = 0.0 ! ! D153 D(19,18,21,22) 116.2643 -DE/DX = 0.0 ! ! D154 D(19,18,21,23) -0.0052 -DE/DX = 0.0 ! ! D155 D(20,18,21,13) 119.6559 -DE/DX = 0.0 ! ! D156 D(20,18,21,22) 0.0 -DE/DX = 0.0 ! ! D157 D(20,18,21,23) -116.2695 -DE/DX = 0.0 ! ! D158 D(13,21,23,4) 42.439 -DE/DX = 0.0 ! ! D159 D(13,21,23,7) 74.6046 -DE/DX = 0.0 ! ! D160 D(13,21,23,8) 20.8801 -DE/DX = 0.0 ! ! D161 D(18,21,23,4) -83.5097 -DE/DX = 0.0 ! ! D162 D(18,21,23,7) -51.3442 -DE/DX = 0.0 ! ! D163 D(18,21,23,8) -105.0686 -DE/DX = 0.0 ! ! D164 D(22,21,23,4) 158.4363 -DE/DX = 0.0 ! ! D165 D(22,21,23,7) -169.3982 -DE/DX = 0.0 ! ! D166 D(22,21,23,8) 136.8774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-132|Freq|RAM1|ZDO|C10H10O3|JM3109|15-Dec-2011|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Req uired||0,1|C,-1.4251,-1.1398,-0.2384|C,-0.2921,-0.7051,-1.0998|C,-0.29 21,0.7051,-1.0999|C,-1.4251,1.1398,-0.2385|H,0.0661,-1.347,-1.9082|H,0 .0661,1.3469,-1.9082|O,-2.0772,0.,0.274|O,-1.8859,2.2188,0.098|O,-1.88 59,-2.2188,0.098|C,1.3706,-1.3555,0.1343|C,2.3066,-0.6984,-0.6635|C,2. 3066,0.6984,-0.6635|C,1.3706,1.3555,0.1342|H,1.2117,-2.4413,0.0308|H,2 .915,-1.2547,-1.391|H,2.915,1.2546,-1.391|H,1.2118,2.4413,0.0307|C,0.9 658,-0.761,1.4389|H,-0.045,-1.1459,1.7449|H,1.6928,-1.1306,2.2156|C,0. 9658,0.7611,1.4389|H,1.6928,1.1306,2.2156|H,-0.045,1.146,1.7448||Versi on=IA32W-G09RevB.01|State=1-A|HF=-0.0504198|RMSD=3.586e-010|RMSF=3.246 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 14:42:13 2011.