Entering Link 1 = C:\G09W\l1.exe PID= 3812. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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=\\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\male ic\TS_optim2_unfrozen.chk --------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq am1 geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42359 -1.13909 -0.23748 C -0.30235 -0.69782 -1.11361 H 0.09627 -1.35864 -1.88603 C -1.42321 1.13937 -0.23753 C -0.30215 0.69756 -1.1136 H 0.09659 1.35793 -1.88636 O -1.87917 2.21997 0.09856 O -1.88014 -2.21954 0.09858 O -2.07286 0.00027 0.28071 C 1.38903 1.36063 0.14512 C 2.29275 0.7051 -0.66713 C 2.29259 -0.7053 -0.66724 C 1.38889 -1.36084 0.14505 H 1.21931 2.44498 0.04219 H 2.87774 1.2493 -1.42268 H 2.87734 -1.24947 -1.42299 H 1.21903 -2.44516 0.04202 C 0.96188 0.76077 1.43897 H 1.67793 1.12938 2.22672 H -0.05248 1.14545 1.73313 C 0.96239 -0.76102 1.43916 H -0.05113 -1.14676 1.73461 H 1.67954 -1.12883 2.22632 The following ModRedundant input section has been read: B 5 10 D B 2 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.2201 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.41 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.847 calculate D2E/DX2 analytically ! ! R5 R(1,22) 2.4027 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.0919 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.6331 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.21 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.5891 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.8496 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.5954 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.4075 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.2201 calculate D2E/DX2 analytically ! ! R16 R(4,9) 1.41 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.8468 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.4005 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.21 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.633 calculate D2E/DX2 analytically ! ! R22 R(5,14) 2.5892 calculate D2E/DX2 analytically ! ! R23 R(5,18) 2.8491 calculate D2E/DX2 analytically ! ! R24 R(6,10) 2.4078 calculate D2E/DX2 analytically ! ! R25 R(6,11) 2.5953 calculate D2E/DX2 analytically ! ! R26 R(7,20) 2.6764 calculate D2E/DX2 analytically ! ! R27 R(8,22) 2.6782 calculate D2E/DX2 analytically ! ! R28 R(9,20) 2.7391 calculate D2E/DX2 analytically ! ! R29 R(9,22) 2.7417 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3806 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.1024 calculate D2E/DX2 analytically ! ! R32 R(10,18) 1.4887 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.4104 calculate D2E/DX2 analytically ! ! R34 R(11,15) 1.0996 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.3807 calculate D2E/DX2 analytically ! ! R36 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! R37 R(13,17) 1.1024 calculate D2E/DX2 analytically ! ! R38 R(13,21) 1.4888 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.1266 calculate D2E/DX2 analytically ! ! R40 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R41 R(18,21) 1.5218 calculate D2E/DX2 analytically ! ! R42 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R43 R(21,23) 1.1266 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 134.8997 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.8648 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 93.0798 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 116.2321 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 105.2876 calculate D2E/DX2 analytically ! ! A6 A(9,1,13) 117.9324 calculate D2E/DX2 analytically ! ! A7 A(13,1,22) 47.5597 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 120.7654 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 107.2353 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 129.88 calculate D2E/DX2 analytically ! ! A11 A(1,2,17) 88.8459 calculate D2E/DX2 analytically ! ! A12 A(1,2,21) 78.5004 calculate D2E/DX2 analytically ! ! A13 A(3,2,5) 127.2404 calculate D2E/DX2 analytically ! ! A14 A(3,2,17) 72.1083 calculate D2E/DX2 analytically ! ! A15 A(3,2,21) 117.2761 calculate D2E/DX2 analytically ! ! A16 A(5,2,12) 90.1546 calculate D2E/DX2 analytically ! ! A17 A(5,2,13) 107.4514 calculate D2E/DX2 analytically ! ! A18 A(5,2,17) 132.4391 calculate D2E/DX2 analytically ! ! A19 A(5,2,21) 91.2669 calculate D2E/DX2 analytically ! ! A20 A(12,2,17) 48.952 calculate D2E/DX2 analytically ! ! A21 A(12,2,21) 53.8902 calculate D2E/DX2 analytically ! ! A22 A(17,2,21) 47.4973 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 134.9001 calculate D2E/DX2 analytically ! ! A24 A(5,4,9) 108.8602 calculate D2E/DX2 analytically ! ! A25 A(5,4,20) 93.085 calculate D2E/DX2 analytically ! ! A26 A(7,4,9) 116.2365 calculate D2E/DX2 analytically ! ! A27 A(7,4,10) 105.2675 calculate D2E/DX2 analytically ! ! A28 A(9,4,10) 117.9393 calculate D2E/DX2 analytically ! ! A29 A(10,4,20) 47.5742 calculate D2E/DX2 analytically ! ! A30 A(2,5,4) 107.2448 calculate D2E/DX2 analytically ! ! A31 A(2,5,6) 127.217 calculate D2E/DX2 analytically ! ! A32 A(2,5,10) 107.4659 calculate D2E/DX2 analytically ! ! A33 A(2,5,11) 90.172 calculate D2E/DX2 analytically ! ! A34 A(2,5,14) 132.4511 calculate D2E/DX2 analytically ! ! A35 A(2,5,18) 91.2751 calculate D2E/DX2 analytically ! ! A36 A(4,5,6) 120.7721 calculate D2E/DX2 analytically ! ! A37 A(4,5,11) 129.8689 calculate D2E/DX2 analytically ! ! A38 A(4,5,14) 88.8274 calculate D2E/DX2 analytically ! ! A39 A(4,5,18) 78.4878 calculate D2E/DX2 analytically ! ! A40 A(6,5,14) 72.1318 calculate D2E/DX2 analytically ! ! A41 A(6,5,18) 117.2985 calculate D2E/DX2 analytically ! ! A42 A(11,5,14) 48.9498 calculate D2E/DX2 analytically ! ! A43 A(11,5,18) 53.8988 calculate D2E/DX2 analytically ! ! A44 A(14,5,18) 47.4997 calculate D2E/DX2 analytically ! ! A45 A(1,9,4) 107.7914 calculate D2E/DX2 analytically ! ! A46 A(1,9,20) 101.1312 calculate D2E/DX2 analytically ! ! A47 A(4,9,22) 101.1356 calculate D2E/DX2 analytically ! ! A48 A(20,9,22) 49.4449 calculate D2E/DX2 analytically ! ! A49 A(4,10,6) 49.9269 calculate D2E/DX2 analytically ! ! A50 A(4,10,11) 122.049 calculate D2E/DX2 analytically ! ! A51 A(4,10,14) 84.9406 calculate D2E/DX2 analytically ! ! A52 A(4,10,18) 78.5835 calculate D2E/DX2 analytically ! ! A53 A(6,10,14) 80.7746 calculate D2E/DX2 analytically ! ! A54 A(6,10,18) 125.3668 calculate D2E/DX2 analytically ! ! A55 A(11,10,14) 120.8559 calculate D2E/DX2 analytically ! ! A56 A(11,10,18) 120.5173 calculate D2E/DX2 analytically ! ! A57 A(14,10,18) 115.6784 calculate D2E/DX2 analytically ! ! A58 A(5,11,12) 89.8289 calculate D2E/DX2 analytically ! ! A59 A(5,11,15) 114.154 calculate D2E/DX2 analytically ! ! A60 A(6,11,12) 104.5609 calculate D2E/DX2 analytically ! ! A61 A(6,11,15) 90.1663 calculate D2E/DX2 analytically ! ! A62 A(10,11,12) 118.3443 calculate D2E/DX2 analytically ! ! A63 A(10,11,15) 121.1627 calculate D2E/DX2 analytically ! ! A64 A(12,11,15) 119.6625 calculate D2E/DX2 analytically ! ! A65 A(2,12,11) 89.8444 calculate D2E/DX2 analytically ! ! A66 A(2,12,16) 114.1396 calculate D2E/DX2 analytically ! ! A67 A(3,12,11) 104.5877 calculate D2E/DX2 analytically ! ! A68 A(3,12,16) 90.154 calculate D2E/DX2 analytically ! ! A69 A(11,12,13) 118.3484 calculate D2E/DX2 analytically ! ! A70 A(11,12,16) 119.6603 calculate D2E/DX2 analytically ! ! A71 A(13,12,16) 121.1608 calculate D2E/DX2 analytically ! ! A72 A(1,13,3) 49.9228 calculate D2E/DX2 analytically ! ! A73 A(1,13,12) 122.044 calculate D2E/DX2 analytically ! ! A74 A(1,13,17) 84.9419 calculate D2E/DX2 analytically ! ! A75 A(1,13,21) 78.6037 calculate D2E/DX2 analytically ! ! A76 A(3,13,17) 80.7536 calculate D2E/DX2 analytically ! ! A77 A(3,13,21) 125.3909 calculate D2E/DX2 analytically ! ! A78 A(12,13,17) 120.8573 calculate D2E/DX2 analytically ! ! A79 A(12,13,21) 120.5059 calculate D2E/DX2 analytically ! ! A80 A(17,13,21) 115.6835 calculate D2E/DX2 analytically ! ! A81 A(5,18,19) 156.3088 calculate D2E/DX2 analytically ! ! A82 A(5,18,20) 80.891 calculate D2E/DX2 analytically ! ! A83 A(5,18,21) 88.7437 calculate D2E/DX2 analytically ! ! A84 A(10,18,19) 107.0682 calculate D2E/DX2 analytically ! ! A85 A(10,18,20) 110.3942 calculate D2E/DX2 analytically ! ! A86 A(10,18,21) 113.7624 calculate D2E/DX2 analytically ! ! A87 A(19,18,20) 106.1776 calculate D2E/DX2 analytically ! ! A88 A(19,18,21) 109.0803 calculate D2E/DX2 analytically ! ! A89 A(20,18,21) 110.0295 calculate D2E/DX2 analytically ! ! A90 A(4,20,18) 107.4332 calculate D2E/DX2 analytically ! ! A91 A(7,20,9) 48.7454 calculate D2E/DX2 analytically ! ! A92 A(7,20,18) 126.4051 calculate D2E/DX2 analytically ! ! A93 A(9,20,18) 112.5681 calculate D2E/DX2 analytically ! ! A94 A(2,21,18) 88.7143 calculate D2E/DX2 analytically ! ! A95 A(2,21,22) 80.9605 calculate D2E/DX2 analytically ! ! A96 A(2,21,23) 156.3049 calculate D2E/DX2 analytically ! ! A97 A(13,21,18) 113.7587 calculate D2E/DX2 analytically ! ! A98 A(13,21,22) 110.3991 calculate D2E/DX2 analytically ! ! A99 A(13,21,23) 107.0648 calculate D2E/DX2 analytically ! ! A100 A(18,21,22) 110.0554 calculate D2E/DX2 analytically ! ! A101 A(18,21,23) 109.0736 calculate D2E/DX2 analytically ! ! A102 A(22,21,23) 106.1582 calculate D2E/DX2 analytically ! ! A103 A(1,22,21) 107.3515 calculate D2E/DX2 analytically ! ! A104 A(8,22,9) 48.7037 calculate D2E/DX2 analytically ! ! A105 A(8,22,21) 126.3492 calculate D2E/DX2 analytically ! ! A106 A(9,22,21) 112.455 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 21.695 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 178.9247 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -75.8338 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,17) -46.614 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,21) -93.3385 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -157.5919 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) -0.3622 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,12) 104.8794 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,17) 134.0991 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,21) 87.3746 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,3) 113.5401 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,5) -89.2302 calculate D2E/DX2 analytically ! ! D13 D(22,1,2,12) 16.0113 calculate D2E/DX2 analytically ! ! D14 D(22,1,2,17) 45.231 calculate D2E/DX2 analytically ! ! D15 D(22,1,2,21) -1.4935 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,4) 0.5872 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,20) -62.4424 calculate D2E/DX2 analytically ! ! D18 D(8,1,9,4) -178.8497 calculate D2E/DX2 analytically ! ! D19 D(8,1,9,20) 118.1207 calculate D2E/DX2 analytically ! ! D20 D(13,1,9,4) 54.7122 calculate D2E/DX2 analytically ! ! D21 D(13,1,9,20) -8.3174 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,3) 105.8846 calculate D2E/DX2 analytically ! ! D23 D(8,1,13,12) 147.2289 calculate D2E/DX2 analytically ! ! D24 D(8,1,13,17) 23.7206 calculate D2E/DX2 analytically ! ! D25 D(8,1,13,21) -93.7753 calculate D2E/DX2 analytically ! ! D26 D(9,1,13,3) -122.5429 calculate D2E/DX2 analytically ! ! D27 D(9,1,13,12) -81.1986 calculate D2E/DX2 analytically ! ! D28 D(9,1,13,17) 155.2932 calculate D2E/DX2 analytically ! ! D29 D(9,1,13,21) 37.7973 calculate D2E/DX2 analytically ! ! D30 D(22,1,13,3) -179.8527 calculate D2E/DX2 analytically ! ! D31 D(22,1,13,12) -138.5085 calculate D2E/DX2 analytically ! ! D32 D(22,1,13,17) 97.9833 calculate D2E/DX2 analytically ! ! D33 D(22,1,13,21) -19.5126 calculate D2E/DX2 analytically ! ! D34 D(2,1,22,21) 3.8898 calculate D2E/DX2 analytically ! ! D35 D(13,1,22,21) 27.0246 calculate D2E/DX2 analytically ! ! D36 D(1,2,5,4) -0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,2,5,6) -155.2936 calculate D2E/DX2 analytically ! ! D38 D(1,2,5,10) 105.3335 calculate D2E/DX2 analytically ! ! D39 D(1,2,5,11) 132.2322 calculate D2E/DX2 analytically ! ! D40 D(1,2,5,14) 104.768 calculate D2E/DX2 analytically ! ! D41 D(1,2,5,18) 78.3392 calculate D2E/DX2 analytically ! ! D42 D(3,2,5,4) 155.3074 calculate D2E/DX2 analytically ! ! D43 D(3,2,5,6) 0.014 calculate D2E/DX2 analytically ! ! D44 D(3,2,5,10) -99.3589 calculate D2E/DX2 analytically ! ! D45 D(3,2,5,11) -72.4602 calculate D2E/DX2 analytically ! ! D46 D(3,2,5,14) -99.9244 calculate D2E/DX2 analytically ! ! D47 D(3,2,5,18) -126.3532 calculate D2E/DX2 analytically ! ! D48 D(12,2,5,4) -132.2347 calculate D2E/DX2 analytically ! ! D49 D(12,2,5,6) 72.4719 calculate D2E/DX2 analytically ! ! D50 D(12,2,5,10) -26.901 calculate D2E/DX2 analytically ! ! D51 D(12,2,5,11) -0.0023 calculate D2E/DX2 analytically ! ! D52 D(12,2,5,14) -27.4665 calculate D2E/DX2 analytically ! ! D53 D(12,2,5,18) -53.8953 calculate D2E/DX2 analytically ! ! D54 D(13,2,5,4) -105.339 calculate D2E/DX2 analytically ! ! D55 D(13,2,5,6) 99.3676 calculate D2E/DX2 analytically ! ! D56 D(13,2,5,10) -0.0053 calculate D2E/DX2 analytically ! ! D57 D(13,2,5,11) 26.8935 calculate D2E/DX2 analytically ! ! D58 D(13,2,5,14) -0.5707 calculate D2E/DX2 analytically ! ! D59 D(13,2,5,18) -26.9996 calculate D2E/DX2 analytically ! ! D60 D(17,2,5,4) -104.7791 calculate D2E/DX2 analytically ! ! D61 D(17,2,5,6) 99.9275 calculate D2E/DX2 analytically ! ! D62 D(17,2,5,10) 0.5546 calculate D2E/DX2 analytically ! ! D63 D(17,2,5,11) 27.4533 calculate D2E/DX2 analytically ! ! D64 D(17,2,5,14) -0.0109 calculate D2E/DX2 analytically ! ! D65 D(17,2,5,18) -26.4397 calculate D2E/DX2 analytically ! ! D66 D(21,2,5,4) -78.3507 calculate D2E/DX2 analytically ! ! D67 D(21,2,5,6) 126.3559 calculate D2E/DX2 analytically ! ! D68 D(21,2,5,10) 26.983 calculate D2E/DX2 analytically ! ! D69 D(21,2,5,11) 53.8818 calculate D2E/DX2 analytically ! ! D70 D(21,2,5,14) 26.4176 calculate D2E/DX2 analytically ! ! D71 D(21,2,5,18) -0.0112 calculate D2E/DX2 analytically ! ! D72 D(1,2,12,11) -112.8486 calculate D2E/DX2 analytically ! ! D73 D(1,2,12,16) 124.3953 calculate D2E/DX2 analytically ! ! D74 D(5,2,12,11) 0.0043 calculate D2E/DX2 analytically ! ! D75 D(5,2,12,16) -122.7518 calculate D2E/DX2 analytically ! ! D76 D(17,2,12,11) -153.1764 calculate D2E/DX2 analytically ! ! D77 D(17,2,12,16) 84.0676 calculate D2E/DX2 analytically ! ! D78 D(21,2,12,11) -91.4511 calculate D2E/DX2 analytically ! ! D79 D(21,2,12,16) 145.7928 calculate D2E/DX2 analytically ! ! D80 D(1,2,21,18) -107.3129 calculate D2E/DX2 analytically ! ! D81 D(1,2,21,22) 3.2294 calculate D2E/DX2 analytically ! ! D82 D(1,2,21,23) 113.0266 calculate D2E/DX2 analytically ! ! D83 D(3,2,21,18) 133.8443 calculate D2E/DX2 analytically ! ! D84 D(3,2,21,22) -115.6133 calculate D2E/DX2 analytically ! ! D85 D(3,2,21,23) -5.8161 calculate D2E/DX2 analytically ! ! D86 D(5,2,21,18) 0.021 calculate D2E/DX2 analytically ! ! D87 D(5,2,21,22) 110.5633 calculate D2E/DX2 analytically ! ! D88 D(5,2,21,23) -139.6394 calculate D2E/DX2 analytically ! ! D89 D(12,2,21,18) 89.2882 calculate D2E/DX2 analytically ! ! D90 D(12,2,21,22) -160.1695 calculate D2E/DX2 analytically ! ! D91 D(12,2,21,23) -50.3723 calculate D2E/DX2 analytically ! ! D92 D(17,2,21,18) 153.5637 calculate D2E/DX2 analytically ! ! D93 D(17,2,21,22) -95.894 calculate D2E/DX2 analytically ! ! D94 D(17,2,21,23) 13.9032 calculate D2E/DX2 analytically ! ! D95 D(2,3,12,13) 61.0349 calculate D2E/DX2 analytically ! ! D96 D(7,4,5,2) -178.9375 calculate D2E/DX2 analytically ! ! D97 D(7,4,5,6) -21.7299 calculate D2E/DX2 analytically ! ! D98 D(7,4,5,11) 75.7936 calculate D2E/DX2 analytically ! ! D99 D(7,4,5,14) 46.5934 calculate D2E/DX2 analytically ! ! D100 D(7,4,5,18) 93.3231 calculate D2E/DX2 analytically ! ! D101 D(9,4,5,2) 0.3625 calculate D2E/DX2 analytically ! ! D102 D(9,4,5,6) 157.5701 calculate D2E/DX2 analytically ! ! D103 D(9,4,5,11) -104.9064 calculate D2E/DX2 analytically ! ! D104 D(9,4,5,14) -134.1066 calculate D2E/DX2 analytically ! ! D105 D(9,4,5,18) -87.3769 calculate D2E/DX2 analytically ! ! D106 D(20,4,5,2) 89.1987 calculate D2E/DX2 analytically ! ! D107 D(20,4,5,6) -113.5937 calculate D2E/DX2 analytically ! ! D108 D(20,4,5,11) -16.0702 calculate D2E/DX2 analytically ! ! D109 D(20,4,5,14) -45.2704 calculate D2E/DX2 analytically ! ! D110 D(20,4,5,18) 1.4593 calculate D2E/DX2 analytically ! ! D111 D(5,4,9,1) -0.5873 calculate D2E/DX2 analytically ! ! D112 D(5,4,9,22) 62.4429 calculate D2E/DX2 analytically ! ! D113 D(7,4,9,1) 178.8599 calculate D2E/DX2 analytically ! ! D114 D(7,4,9,22) -118.1099 calculate D2E/DX2 analytically ! ! D115 D(10,4,9,1) -54.721 calculate D2E/DX2 analytically ! ! D116 D(10,4,9,22) 8.3092 calculate D2E/DX2 analytically ! ! D117 D(7,4,10,6) -105.9068 calculate D2E/DX2 analytically ! ! D118 D(7,4,10,11) -147.2213 calculate D2E/DX2 analytically ! ! D119 D(7,4,10,14) -23.7142 calculate D2E/DX2 analytically ! ! D120 D(7,4,10,18) 93.781 calculate D2E/DX2 analytically ! ! D121 D(9,4,10,6) 122.5279 calculate D2E/DX2 analytically ! ! D122 D(9,4,10,11) 81.2134 calculate D2E/DX2 analytically ! ! D123 D(9,4,10,14) -155.2795 calculate D2E/DX2 analytically ! ! D124 D(9,4,10,18) -37.7843 calculate D2E/DX2 analytically ! ! D125 D(20,4,10,6) 179.7881 calculate D2E/DX2 analytically ! ! D126 D(20,4,10,11) 138.4736 calculate D2E/DX2 analytically ! ! D127 D(20,4,10,14) -98.0193 calculate D2E/DX2 analytically ! ! D128 D(20,4,10,18) 19.4759 calculate D2E/DX2 analytically ! ! D129 D(5,4,20,18) -3.8014 calculate D2E/DX2 analytically ! ! D130 D(10,4,20,18) -26.9807 calculate D2E/DX2 analytically ! ! D131 D(2,5,11,12) 0.0043 calculate D2E/DX2 analytically ! ! D132 D(2,5,11,15) 122.7587 calculate D2E/DX2 analytically ! ! D133 D(4,5,11,12) 112.8817 calculate D2E/DX2 analytically ! ! D134 D(4,5,11,15) -124.3638 calculate D2E/DX2 analytically ! ! D135 D(14,5,11,12) 153.1812 calculate D2E/DX2 analytically ! ! D136 D(14,5,11,15) -84.0644 calculate D2E/DX2 analytically ! ! D137 D(18,5,11,12) 91.457 calculate D2E/DX2 analytically ! ! D138 D(18,5,11,15) -145.7886 calculate D2E/DX2 analytically ! ! D139 D(2,5,18,19) 139.819 calculate D2E/DX2 analytically ! ! D140 D(2,5,18,20) -110.4955 calculate D2E/DX2 analytically ! ! D141 D(2,5,18,21) 0.021 calculate D2E/DX2 analytically ! ! D142 D(4,5,18,19) -112.8385 calculate D2E/DX2 analytically ! ! D143 D(4,5,18,20) -3.153 calculate D2E/DX2 analytically ! ! D144 D(4,5,18,21) 107.3635 calculate D2E/DX2 analytically ! ! D145 D(6,5,18,19) 6.007 calculate D2E/DX2 analytically ! ! D146 D(6,5,18,20) 115.6925 calculate D2E/DX2 analytically ! ! D147 D(6,5,18,21) -133.791 calculate D2E/DX2 analytically ! ! D148 D(11,5,18,19) 50.5361 calculate D2E/DX2 analytically ! ! D149 D(11,5,18,20) 160.2216 calculate D2E/DX2 analytically ! ! D150 D(11,5,18,21) -89.2619 calculate D2E/DX2 analytically ! ! D151 D(14,5,18,19) -13.7298 calculate D2E/DX2 analytically ! ! D152 D(14,5,18,20) 95.9557 calculate D2E/DX2 analytically ! ! D153 D(14,5,18,21) -153.5277 calculate D2E/DX2 analytically ! ! D154 D(5,6,10,11) 109.9934 calculate D2E/DX2 analytically ! ! D155 D(1,9,20,7) 137.2347 calculate D2E/DX2 analytically ! ! D156 D(1,9,20,18) 17.8698 calculate D2E/DX2 analytically ! ! D157 D(22,9,20,7) 172.5595 calculate D2E/DX2 analytically ! ! D158 D(22,9,20,18) 53.1946 calculate D2E/DX2 analytically ! ! D159 D(4,9,22,8) -137.235 calculate D2E/DX2 analytically ! ! D160 D(4,9,22,21) -17.8563 calculate D2E/DX2 analytically ! ! D161 D(20,9,22,8) -172.5531 calculate D2E/DX2 analytically ! ! D162 D(20,9,22,21) -53.1744 calculate D2E/DX2 analytically ! ! D163 D(4,10,11,12) -63.7638 calculate D2E/DX2 analytically ! ! D164 D(4,10,11,15) 105.7645 calculate D2E/DX2 analytically ! ! D165 D(14,10,11,12) -168.409 calculate D2E/DX2 analytically ! ! D166 D(14,10,11,15) 1.1193 calculate D2E/DX2 analytically ! ! D167 D(18,10,11,12) 31.8573 calculate D2E/DX2 analytically ! ! D168 D(18,10,11,15) -158.6144 calculate D2E/DX2 analytically ! ! D169 D(4,10,18,19) -149.2636 calculate D2E/DX2 analytically ! ! D170 D(4,10,18,20) -34.1071 calculate D2E/DX2 analytically ! ! D171 D(4,10,18,21) 90.1522 calculate D2E/DX2 analytically ! ! D172 D(6,10,18,19) -167.6932 calculate D2E/DX2 analytically ! ! D173 D(6,10,18,20) -52.5367 calculate D2E/DX2 analytically ! ! D174 D(6,10,18,21) 71.7226 calculate D2E/DX2 analytically ! ! D175 D(11,10,18,19) 90.1143 calculate D2E/DX2 analytically ! ! D176 D(11,10,18,20) -154.7293 calculate D2E/DX2 analytically ! ! D177 D(11,10,18,21) -30.4699 calculate D2E/DX2 analytically ! ! D178 D(14,10,18,19) -70.6204 calculate D2E/DX2 analytically ! ! D179 D(14,10,18,20) 44.536 calculate D2E/DX2 analytically ! ! D180 D(14,10,18,21) 168.7954 calculate D2E/DX2 analytically ! ! D181 D(5,11,12,2) -0.0023 calculate D2E/DX2 analytically ! ! D182 D(5,11,12,3) 19.2642 calculate D2E/DX2 analytically ! ! D183 D(5,11,12,13) -51.7173 calculate D2E/DX2 analytically ! ! D184 D(5,11,12,16) 117.9723 calculate D2E/DX2 analytically ! ! D185 D(6,11,12,2) -19.2775 calculate D2E/DX2 analytically ! ! D186 D(6,11,12,3) -0.011 calculate D2E/DX2 analytically ! ! D187 D(6,11,12,13) -70.9925 calculate D2E/DX2 analytically ! ! D188 D(6,11,12,16) 98.6971 calculate D2E/DX2 analytically ! ! D189 D(10,11,12,2) 51.7051 calculate D2E/DX2 analytically ! ! D190 D(10,11,12,3) 70.9715 calculate D2E/DX2 analytically ! ! D191 D(10,11,12,13) -0.01 calculate D2E/DX2 analytically ! ! D192 D(10,11,12,16) 169.6797 calculate D2E/DX2 analytically ! ! D193 D(15,11,12,2) -117.9847 calculate D2E/DX2 analytically ! ! D194 D(15,11,12,3) -98.7183 calculate D2E/DX2 analytically ! ! D195 D(15,11,12,13) -169.6998 calculate D2E/DX2 analytically ! ! D196 D(15,11,12,16) -0.0102 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,1) 63.771 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,17) 168.4153 calculate D2E/DX2 analytically ! ! D199 D(11,12,13,21) -31.8663 calculate D2E/DX2 analytically ! ! D200 D(16,12,13,1) -105.7572 calculate D2E/DX2 analytically ! ! D201 D(16,12,13,17) -1.1128 calculate D2E/DX2 analytically ! ! D202 D(16,12,13,21) 158.6056 calculate D2E/DX2 analytically ! ! D203 D(1,13,21,18) -90.0878 calculate D2E/DX2 analytically ! ! D204 D(1,13,21,22) 34.2069 calculate D2E/DX2 analytically ! ! D205 D(1,13,21,23) 149.341 calculate D2E/DX2 analytically ! ! D206 D(3,13,21,18) -71.6797 calculate D2E/DX2 analytically ! ! D207 D(3,13,21,22) 52.615 calculate D2E/DX2 analytically ! ! D208 D(3,13,21,23) 167.7491 calculate D2E/DX2 analytically ! ! D209 D(12,13,21,18) 30.5386 calculate D2E/DX2 analytically ! ! D210 D(12,13,21,22) 154.8333 calculate D2E/DX2 analytically ! ! D211 D(12,13,21,23) -90.0326 calculate D2E/DX2 analytically ! ! D212 D(17,13,21,18) -168.7417 calculate D2E/DX2 analytically ! ! D213 D(17,13,21,22) -44.447 calculate D2E/DX2 analytically ! ! D214 D(17,13,21,23) 70.6871 calculate D2E/DX2 analytically ! ! D215 D(5,18,20,4) 2.0092 calculate D2E/DX2 analytically ! ! D216 D(5,18,20,7) -19.928 calculate D2E/DX2 analytically ! ! D217 D(5,18,20,9) 34.567 calculate D2E/DX2 analytically ! ! D218 D(10,18,20,4) 43.0949 calculate D2E/DX2 analytically ! ! D219 D(10,18,20,7) 21.1577 calculate D2E/DX2 analytically ! ! D220 D(10,18,20,9) 75.6528 calculate D2E/DX2 analytically ! ! D221 D(19,18,20,4) 158.8104 calculate D2E/DX2 analytically ! ! D222 D(19,18,20,7) 136.8732 calculate D2E/DX2 analytically ! ! D223 D(19,18,20,9) -168.6317 calculate D2E/DX2 analytically ! ! D224 D(21,18,20,4) -83.2825 calculate D2E/DX2 analytically ! ! D225 D(21,18,20,7) -105.2196 calculate D2E/DX2 analytically ! ! D226 D(21,18,20,9) -50.7246 calculate D2E/DX2 analytically ! ! D227 D(5,18,21,2) -0.0103 calculate D2E/DX2 analytically ! ! D228 D(5,18,21,13) 44.5768 calculate D2E/DX2 analytically ! ! D229 D(5,18,21,22) -79.9029 calculate D2E/DX2 analytically ! ! D230 D(5,18,21,23) 164.0129 calculate D2E/DX2 analytically ! ! D231 D(10,18,21,2) -44.6343 calculate D2E/DX2 analytically ! ! D232 D(10,18,21,13) -0.0472 calculate D2E/DX2 analytically ! ! D233 D(10,18,21,22) -124.5269 calculate D2E/DX2 analytically ! ! D234 D(10,18,21,23) 119.3889 calculate D2E/DX2 analytically ! ! D235 D(19,18,21,2) -164.0818 calculate D2E/DX2 analytically ! ! D236 D(19,18,21,13) -119.4947 calculate D2E/DX2 analytically ! ! D237 D(19,18,21,22) 116.0256 calculate D2E/DX2 analytically ! ! D238 D(19,18,21,23) -0.0586 calculate D2E/DX2 analytically ! ! D239 D(20,18,21,2) 79.8214 calculate D2E/DX2 analytically ! ! D240 D(20,18,21,13) 124.4085 calculate D2E/DX2 analytically ! ! D241 D(20,18,21,22) -0.0712 calculate D2E/DX2 analytically ! ! D242 D(20,18,21,23) -116.1553 calculate D2E/DX2 analytically ! ! D243 D(2,21,22,1) -2.0551 calculate D2E/DX2 analytically ! ! D244 D(2,21,22,8) 19.8114 calculate D2E/DX2 analytically ! ! D245 D(2,21,22,9) -34.564 calculate D2E/DX2 analytically ! ! D246 D(13,21,22,1) -43.1689 calculate D2E/DX2 analytically ! ! D247 D(13,21,22,8) -21.3024 calculate D2E/DX2 analytically ! ! D248 D(13,21,22,9) -75.6779 calculate D2E/DX2 analytically ! ! D249 D(18,21,22,1) 83.2261 calculate D2E/DX2 analytically ! ! D250 D(18,21,22,8) 105.0926 calculate D2E/DX2 analytically ! ! D251 D(18,21,22,9) 50.7172 calculate D2E/DX2 analytically ! ! D252 D(23,21,22,1) -158.8721 calculate D2E/DX2 analytically ! ! D253 D(23,21,22,8) -137.0056 calculate D2E/DX2 analytically ! ! D254 D(23,21,22,9) 168.6189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423595 -1.139095 -0.237480 2 6 0 -0.302348 -0.697824 -1.113608 3 1 0 0.096273 -1.358641 -1.886026 4 6 0 -1.423207 1.139371 -0.237529 5 6 0 -0.302152 0.697565 -1.113601 6 1 0 0.096595 1.357931 -1.886360 7 8 0 -1.879175 2.219970 0.098561 8 8 0 -1.880144 -2.219538 0.098575 9 8 0 -2.072863 0.000266 0.280713 10 6 0 1.389027 1.360629 0.145122 11 6 0 2.292747 0.705103 -0.667131 12 6 0 2.292590 -0.705296 -0.667237 13 6 0 1.388892 -1.360837 0.145050 14 1 0 1.219308 2.444983 0.042192 15 1 0 2.877742 1.249300 -1.422678 16 1 0 2.877343 -1.249472 -1.422988 17 1 0 1.219029 -2.445161 0.042022 18 6 0 0.961878 0.760774 1.438966 19 1 0 1.677927 1.129378 2.226717 20 1 0 -0.052480 1.145455 1.733130 21 6 0 0.962387 -0.761017 1.439158 22 1 0 -0.051130 -1.146760 1.734615 23 1 0 1.679536 -1.128829 2.226322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 H 2.252976 1.091882 0.000000 4 C 2.278466 2.323602 3.356550 0.000000 5 C 2.323476 1.395389 2.232345 1.489786 0.000000 6 H 3.356325 2.232135 2.716571 2.253045 1.091897 7 O 3.406434 3.531184 4.543944 1.220064 2.504806 8 O 1.220135 2.504884 2.930189 3.406469 3.531136 9 O 1.410041 2.359277 3.353586 1.410031 2.359186 10 C 3.782306 2.946587 3.631969 2.846759 2.210005 11 C 4.170954 2.983632 3.251037 3.765828 2.633039 12 C 3.766019 2.633060 2.595402 4.170683 2.983278 13 C 2.847030 2.209999 2.407516 3.782236 2.946328 14 H 4.461924 3.678117 4.409851 2.960702 2.589241 15 H 5.060693 3.741628 3.840913 4.462603 3.242170 16 H 4.462699 3.241985 2.821467 5.060299 3.741105 17 H 2.960978 2.589064 2.481628 4.461887 3.677796 18 C 3.480007 3.200220 4.036924 2.939830 2.849099 19 H 4.564830 4.291611 5.060288 3.961016 3.907032 20 H 3.313974 3.400592 4.403511 2.400505 2.892545 21 C 2.940572 2.849589 3.487714 3.480490 3.200484 22 H 2.402681 2.894309 3.629829 3.316375 3.402481 23 H 3.962303 3.907526 4.412588 4.565337 4.291607 6 7 8 9 10 6 H 0.000000 7 O 2.930305 0.000000 8 O 4.543759 4.439508 0.000000 9 O 3.353507 2.235572 2.235586 0.000000 10 C 2.407760 3.379612 4.848427 3.722050 0.000000 11 C 2.595340 4.504002 5.152946 4.522583 1.380644 12 C 3.250471 5.152402 4.504565 4.522567 2.396748 13 C 3.631578 4.848154 3.380254 3.722198 2.721466 14 H 2.482234 3.107154 5.600673 4.107545 1.102371 15 H 2.821627 5.087693 6.081490 5.382390 2.164870 16 H 3.840029 6.080839 5.088209 5.382285 3.389201 17 H 4.409311 5.600492 3.107889 4.107754 3.810980 18 C 3.487564 3.463743 4.330819 3.336102 1.488729 19 H 4.412511 4.286189 5.329549 4.373815 2.114232 20 H 3.628784 2.676417 4.163568 2.739146 2.155461 21 C 4.037153 4.331045 3.464740 3.336808 2.521494 22 H 4.405310 4.165728 2.678203 2.741697 3.299627 23 H 5.060023 5.329750 4.288155 4.375014 3.257789 11 12 13 14 15 11 C 0.000000 12 C 1.410400 0.000000 13 C 2.396811 1.380658 0.000000 14 H 2.163929 3.402864 3.810985 0.000000 15 H 1.099646 2.175670 3.389286 2.515135 0.000000 16 H 2.175647 1.099647 2.164864 4.306371 2.498772 17 H 3.402930 2.163958 1.102373 4.890144 4.306474 18 C 2.491978 2.890717 2.521466 2.203136 3.478246 19 H 2.988707 3.481208 3.258535 2.591003 3.843439 20 H 3.384561 3.832283 3.298644 2.483040 4.307680 21 C 2.890643 2.491876 1.488760 3.506559 3.987488 22 H 3.832954 3.384791 2.155507 4.168804 4.928275 23 H 3.480144 2.987959 2.114236 4.213593 4.517344 16 17 18 19 20 16 H 0.000000 17 H 2.515141 0.000000 18 C 3.987590 3.506508 0.000000 19 H 4.518615 4.214357 1.126565 0.000000 20 H 4.927537 4.167625 1.124026 1.799499 0.000000 21 C 3.478150 2.203223 1.521791 2.169295 2.179681 22 H 4.307780 2.482744 2.179972 2.900449 2.292215 23 H 3.842755 2.591517 2.169231 2.258207 2.900946 21 22 23 21 C 0.000000 22 H 1.123970 0.000000 23 H 1.126595 1.799250 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 -1.423595 -1.139095 -0.237480 2 6 0 -0.302348 -0.697824 -1.113608 3 1 0 0.096273 -1.358641 -1.886026 4 6 0 -1.423207 1.139371 -0.237529 5 6 0 -0.302152 0.697565 -1.113601 6 1 0 0.096595 1.357931 -1.886360 7 8 0 -1.879175 2.219970 0.098561 8 8 0 -1.880144 -2.219538 0.098575 9 8 0 -2.072863 0.000266 0.280713 10 6 0 1.389027 1.360629 0.145122 11 6 0 2.292747 0.705103 -0.667131 12 6 0 2.292590 -0.705296 -0.667237 13 6 0 1.388892 -1.360837 0.145050 14 1 0 1.219308 2.444983 0.042192 15 1 0 2.877742 1.249300 -1.422678 16 1 0 2.877343 -1.249472 -1.422988 17 1 0 1.219029 -2.445161 0.042022 18 6 0 0.961878 0.760774 1.438966 19 1 0 1.677927 1.129378 2.226717 20 1 0 -0.052480 1.145455 1.733130 21 6 0 0.962387 -0.761017 1.439158 22 1 0 -0.051130 -1.146760 1.734615 23 1 0 1.679536 -1.128829 2.226322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156501 0.8823606 0.6767775 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 470.6020208585 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) = -0.513915716217E-01 A.U. after 17 cycles Convg = 0.3189D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.64D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.30D-04 Max=6.54D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.82D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.58D-05 Max=3.87D-04 LinEq1: Iter= 5 NonCon= 45 RMS=5.38D-06 Max=7.24D-05 LinEq1: Iter= 6 NonCon= 4 RMS=1.26D-06 Max=1.41D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.31D-07 Max=4.59D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55776 -1.45622 -1.44691 -1.37193 -1.23801 Alpha occ. eigenvalues -- -1.18766 -1.18324 -0.97264 -0.89454 -0.86552 Alpha occ. eigenvalues -- -0.83356 -0.81451 -0.68151 -0.66459 -0.65474 Alpha occ. eigenvalues -- -0.64443 -0.63354 -0.59267 -0.58293 -0.57144 Alpha occ. eigenvalues -- -0.55624 -0.55090 -0.54595 -0.53075 -0.52055 Alpha occ. eigenvalues -- -0.47846 -0.46824 -0.45668 -0.45529 -0.44412 Alpha occ. eigenvalues -- -0.43464 -0.42734 -0.36983 -0.34119 Alpha virt. eigenvalues -- -0.04222 -0.01874 0.03572 0.05044 0.06205 Alpha virt. eigenvalues -- 0.06458 0.08945 0.10301 0.11659 0.11970 Alpha virt. eigenvalues -- 0.12484 0.12938 0.13500 0.13827 0.14273 Alpha virt. eigenvalues -- 0.14513 0.14952 0.15305 0.15695 0.15963 Alpha virt. eigenvalues -- 0.15993 0.16581 0.17889 0.18350 0.19318 Alpha virt. eigenvalues -- 0.19336 0.22415 0.22753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.676921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195571 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.825016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.676865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.195630 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825043 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.259225 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.259254 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263827 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.098803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148476 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148501 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 4.098823 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862095 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861258 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861269 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862098 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149356 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.896966 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.894317 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.149372 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.894298 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897015 Mulliken atomic charges: 1 1 C 0.323079 2 C -0.195571 3 H 0.174984 4 C 0.323135 5 C -0.195630 6 H 0.174957 7 O -0.259225 8 O -0.259254 9 O -0.263827 10 C -0.098803 11 C -0.148476 12 C -0.148501 13 C -0.098823 14 H 0.137905 15 H 0.138742 16 H 0.138731 17 H 0.137902 18 C -0.149356 19 H 0.103034 20 H 0.105683 21 C -0.149372 22 H 0.105702 23 H 0.102985 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.323079 2 C -0.020587 4 C 0.323135 5 C -0.020673 7 O -0.259225 8 O -0.259254 9 O -0.263827 10 C 0.039102 11 C -0.009735 12 C -0.009770 13 C 0.039079 18 C 0.059361 21 C 0.059315 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.323079 2 C -0.195571 3 H 0.174984 4 C 0.323135 5 C -0.195630 6 H 0.174957 7 O -0.259225 8 O -0.259254 9 O -0.263827 10 C -0.098803 11 C -0.148476 12 C -0.148501 13 C -0.098823 14 H 0.137905 15 H 0.138742 16 H 0.138731 17 H 0.137902 18 C -0.149356 19 H 0.103034 20 H 0.105683 21 C -0.149372 22 H 0.105702 23 H 0.102985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.323079 2 C -0.020587 3 H 0.000000 4 C 0.323135 5 C -0.020673 6 H 0.000000 7 O -0.259225 8 O -0.259254 9 O -0.263827 10 C 0.039102 11 C -0.009735 12 C -0.009770 13 C 0.039079 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.059361 19 H 0.000000 20 H 0.000000 21 C 0.059315 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9807 Y= -0.0005 Z= -1.8786 Tot= 5.3232 N-N= 4.706020208585D+02 E-N=-8.432926839416D+02 KE=-4.715704893967D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.735 0.013 118.945 -12.842 0.004 51.537 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076462 -0.000149590 0.000058117 2 6 -0.009119877 0.003431987 -0.006644757 3 1 0.000011491 0.000010054 -0.000050069 4 6 -0.000018373 0.000012895 -0.000004101 5 6 -0.009088148 -0.003421304 -0.006743792 6 1 0.000013173 0.000009389 -0.000028802 7 8 0.000004829 -0.000059179 -0.000026133 8 8 0.000073320 0.000193788 -0.000061580 9 8 0.000031088 -0.000014779 0.000002727 10 6 0.009073772 0.003561868 0.006764541 11 6 -0.000018672 -0.000088187 0.000016558 12 6 -0.000012469 0.000068287 0.000006102 13 6 0.009085220 -0.003548437 0.006782463 14 1 0.000006415 0.000002700 -0.000006050 15 1 -0.000005925 -0.000000533 0.000015969 16 1 -0.000003764 -0.000000471 0.000016304 17 1 0.000008686 0.000002311 -0.000001862 18 6 -0.000046067 -0.000093486 -0.000024163 19 1 -0.000017577 -0.000004549 -0.000003110 20 1 0.000064208 0.000000994 0.000008123 21 6 0.000034023 0.000051409 -0.000031212 22 1 0.000008876 0.000031775 -0.000031118 23 1 -0.000007764 0.000003059 -0.000014154 ------------------------------------------------------------------- Cartesian Forces: Max 0.009119877 RMS 0.002851190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002682786 RMS 0.000396832 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01624 0.00031 0.00099 0.00235 0.00260 Eigenvalues --- 0.00289 0.00345 0.00430 0.00568 0.00665 Eigenvalues --- 0.00743 0.00756 0.00794 0.00869 0.00966 Eigenvalues --- 0.00989 0.01077 0.01105 0.01291 0.01367 Eigenvalues --- 0.01392 0.01464 0.01621 0.01745 0.01881 Eigenvalues --- 0.02021 0.02239 0.02679 0.02915 0.03008 Eigenvalues --- 0.03193 0.03489 0.03708 0.03992 0.05151 Eigenvalues --- 0.05266 0.05565 0.05847 0.07370 0.10478 Eigenvalues --- 0.11747 0.13460 0.14610 0.19787 0.21699 Eigenvalues --- 0.23080 0.23951 0.24630 0.25583 0.26145 Eigenvalues --- 0.27235 0.27737 0.29270 0.32576 0.33353 Eigenvalues --- 0.34745 0.35670 0.37726 0.38472 0.42226 Eigenvalues --- 0.60054 0.91261 0.92018 Eigenvectors required to have negative eigenvalues: R20 R9 R22 R10 R17 1 -0.30871 -0.30762 -0.20969 -0.20824 -0.17646 R4 R11 R23 R13 R24 1 -0.17532 -0.16537 -0.16522 -0.13542 -0.13351 RFO step: Lambda0=2.792746095D-03 Lambda=-6.95627874D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01059890 RMS(Int)= 0.00043005 Iteration 2 RMS(Cart)= 0.00025763 RMS(Int)= 0.00026404 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81532 -0.00054 0.00000 -0.00373 -0.00343 2.81189 R2 2.30572 -0.00016 0.00000 0.00084 0.00083 2.30655 R3 2.66459 -0.00020 0.00000 -0.00061 -0.00089 2.66370 R4 5.38011 0.00132 0.00000 -0.04697 -0.04731 5.33280 R5 4.54041 0.00038 0.00000 0.01974 0.01989 4.56030 R6 2.06336 -0.00048 0.00000 0.00081 0.00139 2.06475 R7 2.63690 -0.00072 0.00000 0.02718 0.02695 2.66385 R8 4.97576 0.00138 0.00000 -0.00425 -0.00441 4.97135 R9 4.17629 0.00268 0.00000 -0.08878 -0.08911 4.08719 R10 4.89262 0.00159 0.00000 -0.07017 -0.07046 4.82216 R11 5.38494 0.00136 0.00000 -0.03945 -0.03941 5.34553 R12 4.90460 0.00080 0.00000 0.09246 0.09301 4.99761 R13 4.54955 0.00167 0.00000 0.02718 0.02692 4.57647 R14 2.81529 -0.00054 0.00000 -0.00370 -0.00340 2.81189 R15 2.30559 -0.00004 0.00000 0.00097 0.00096 2.30654 R16 2.66457 -0.00019 0.00000 -0.00060 -0.00089 2.66368 R17 5.37960 0.00131 0.00000 -0.04703 -0.04737 5.33222 R18 4.53630 0.00039 0.00000 0.02242 0.02257 4.55887 R19 2.06339 -0.00051 0.00000 0.00077 0.00135 2.06474 R20 4.17631 0.00268 0.00000 -0.08882 -0.08914 4.08717 R21 4.97572 0.00137 0.00000 -0.00441 -0.00456 4.97116 R22 4.89296 0.00160 0.00000 -0.07053 -0.07082 4.82214 R23 5.38402 0.00137 0.00000 -0.03867 -0.03863 5.34539 R24 4.55001 0.00164 0.00000 0.02713 0.02685 4.57686 R25 4.90448 0.00081 0.00000 0.09229 0.09282 4.99731 R26 5.05770 -0.00005 0.00000 0.02605 0.02611 5.08381 R27 5.06107 -0.00009 0.00000 0.02289 0.02295 5.08402 R28 5.17624 0.00023 0.00000 0.02622 0.02633 5.20257 R29 5.18106 0.00022 0.00000 0.02464 0.02474 5.20580 R30 2.60904 -0.00025 0.00000 0.02512 0.02522 2.63426 R31 2.08318 -0.00052 0.00000 -0.00042 -0.00033 2.08285 R32 2.81329 -0.00031 0.00000 0.00191 0.00186 2.81514 R33 2.66527 0.00042 0.00000 -0.02602 -0.02559 2.63968 R34 2.07803 -0.00001 0.00000 -0.00025 -0.00025 2.07778 R35 2.60906 -0.00026 0.00000 0.02510 0.02519 2.63426 R36 2.07803 -0.00001 0.00000 -0.00025 -0.00025 2.07778 R37 2.08318 -0.00051 0.00000 -0.00042 -0.00033 2.08286 R38 2.81335 -0.00033 0.00000 0.00184 0.00177 2.81512 R39 2.12890 -0.00001 0.00000 -0.00076 -0.00076 2.12814 R40 2.12410 0.00016 0.00000 0.00002 0.00010 2.12420 R41 2.87577 0.00034 0.00000 0.00061 0.00064 2.87641 R42 2.12400 0.00015 0.00000 0.00011 0.00018 2.12417 R43 2.12896 -0.00002 0.00000 -0.00080 -0.00080 2.12815 A1 2.35444 0.00004 0.00000 -0.00060 -0.00077 2.35367 A2 1.90005 -0.00016 0.00000 0.00305 0.00323 1.90328 A3 1.62455 0.00028 0.00000 -0.01182 -0.01182 1.61273 A4 2.02863 0.00012 0.00000 -0.00236 -0.00241 2.02623 A5 1.83762 -0.00032 0.00000 0.00716 0.00719 1.84481 A6 2.05831 -0.00007 0.00000 0.00329 0.00325 2.06156 A7 0.83007 -0.00020 0.00000 0.00487 0.00484 0.83491 A8 2.10775 0.00004 0.00000 -0.00575 -0.00775 2.10001 A9 1.87161 0.00015 0.00000 -0.00413 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0.00011 0.00011 -0.00007 D197 1.11301 0.00026 0.00000 -0.01957 -0.01957 1.09345 D198 2.93940 -0.00040 0.00000 0.00735 0.00721 2.94661 D199 -0.55617 0.00077 0.00000 -0.04813 -0.04770 -0.60387 D200 -1.84581 -0.00004 0.00000 -0.03005 -0.02999 -1.87580 D201 -0.01942 -0.00070 0.00000 -0.00313 -0.00322 -0.02264 D202 2.76819 0.00046 0.00000 -0.05861 -0.05813 2.71006 D203 -1.57233 0.00001 0.00000 0.00537 0.00533 -1.56700 D204 0.59702 0.00007 0.00000 -0.00044 -0.00055 0.59647 D205 2.60649 0.00021 0.00000 0.00358 0.00376 2.61025 D206 -1.25105 0.00000 0.00000 0.01000 0.01004 -1.24100 D207 0.91831 0.00006 0.00000 0.00418 0.00416 0.92247 D208 2.92777 0.00020 0.00000 0.00820 0.00848 2.93625 D209 0.53300 -0.00073 0.00000 0.04560 0.04519 0.57819 D210 2.70235 -0.00067 0.00000 0.03978 0.03931 2.74166 D211 -1.57136 -0.00053 0.00000 0.04380 0.04363 -1.52774 D212 -2.94510 0.00037 0.00000 -0.00874 -0.00888 -2.95398 D213 -0.77575 0.00043 0.00000 -0.01455 -0.01477 -0.79051 D214 1.23372 0.00057 0.00000 -0.01054 -0.01045 1.22327 D215 0.03507 -0.00012 0.00000 0.00143 0.00151 0.03658 D216 -0.34781 -0.00021 0.00000 0.00795 0.00794 -0.33987 D217 0.60331 -0.00017 0.00000 -0.00490 -0.00485 0.59846 D218 0.75215 0.00028 0.00000 -0.01340 -0.01351 0.73864 D219 0.36927 0.00019 0.00000 -0.00689 -0.00707 0.36220 D220 1.32039 0.00023 0.00000 -0.01973 -0.01986 1.30053 D221 2.77176 0.00010 0.00000 -0.00858 -0.00844 2.76332 D222 2.38889 0.00001 0.00000 -0.00207 -0.00201 2.38688 D223 -2.94318 0.00005 0.00000 -0.01492 -0.01480 -2.95798 D224 -1.45355 0.00008 0.00000 -0.00566 -0.00559 -1.45915 D225 -1.83643 -0.00001 0.00000 0.00086 0.00084 -1.83559 D226 -0.88531 0.00003 0.00000 -0.01199 -0.01195 -0.89726 D227 -0.00018 0.00000 0.00000 -0.00002 -0.00002 -0.00020 D228 0.77801 0.00049 0.00000 -0.01963 -0.01972 0.75829 D229 -1.39457 0.00034 0.00000 -0.01320 -0.01330 -1.40787 D230 2.86257 0.00017 0.00000 -0.01666 -0.01687 2.84570 D231 -0.77902 -0.00050 0.00000 0.01993 0.02002 -0.75899 D232 -0.00082 0.00000 0.00000 0.00033 0.00033 -0.00050 D233 -2.17340 -0.00016 0.00000 0.00675 0.00675 -2.16665 D234 2.08373 -0.00032 0.00000 0.00330 0.00318 2.08691 D235 -2.86377 -0.00018 0.00000 0.01704 0.01726 -2.84650 D236 -2.08558 0.00032 0.00000 -0.00256 -0.00243 -2.08801 D237 2.02503 0.00016 0.00000 0.00386 0.00399 2.02902 D238 -0.00102 0.00000 0.00000 0.00041 0.00042 -0.00060 D239 1.39315 -0.00034 0.00000 0.01386 0.01395 1.40710 D240 2.17134 0.00016 0.00000 -0.00574 -0.00574 2.16560 D241 -0.00124 0.00000 0.00000 0.00068 0.00068 -0.00056 D242 -2.02729 -0.00016 0.00000 -0.00277 -0.00289 -2.03019 D243 -0.03587 0.00012 0.00000 -0.00126 -0.00133 -0.03720 D244 0.34577 0.00019 0.00000 -0.00710 -0.00711 0.33866 D245 -0.60326 0.00017 0.00000 0.00467 0.00462 -0.59863 D246 -0.75344 -0.00027 0.00000 0.01377 0.01388 -0.73956 D247 -0.37180 -0.00020 0.00000 0.00793 0.00810 -0.36370 D248 -1.32083 -0.00022 0.00000 0.01970 0.01983 -1.30099 D249 1.45257 -0.00007 0.00000 0.00576 0.00570 1.45827 D250 1.83421 0.00000 0.00000 -0.00008 -0.00008 1.83413 D251 0.88518 -0.00003 0.00000 0.01169 0.01165 0.89683 D252 -2.77284 -0.00009 0.00000 0.00878 0.00865 -2.76419 D253 -2.39120 -0.00002 0.00000 0.00293 0.00287 -2.38833 D254 2.94296 -0.00004 0.00000 0.01470 0.01460 2.95756 Item Value Threshold Converged? Maximum Force 0.002683 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.065165 0.001800 NO RMS Displacement 0.010659 0.001200 NO Predicted change in Energy= 1.226227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423433 -1.139489 -0.235512 2 6 0 -0.290644 -0.704931 -1.096940 3 1 0 0.062416 -1.345498 -1.908625 4 6 0 -1.423204 1.139882 -0.235973 5 6 0 -0.290492 0.704720 -1.097196 6 1 0 0.062792 1.344925 -1.909065 7 8 0 -1.884460 2.218983 0.099549 8 8 0 -1.884965 -2.218360 0.100392 9 8 0 -2.075184 0.000371 0.277152 10 6 0 1.366132 1.354188 0.132297 11 6 0 2.304123 0.698334 -0.663462 12 6 0 2.304136 -0.698524 -0.663583 13 6 0 1.366230 -1.354486 0.132188 14 1 0 1.205152 2.439523 0.027537 15 1 0 2.911860 1.254773 -1.391451 16 1 0 2.911827 -1.254836 -1.391702 17 1 0 1.205271 -2.439816 0.027329 18 6 0 0.963027 0.760833 1.437928 19 1 0 1.691515 1.130768 2.212976 20 1 0 -0.047413 1.145321 1.745716 21 6 0 0.963446 -0.761296 1.437979 22 1 0 -0.046571 -1.146389 1.746347 23 1 0 1.692619 -1.130742 2.212624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 H 2.247108 1.092616 0.000000 4 C 2.279371 2.329655 3.343942 0.000000 5 C 2.329627 1.409651 2.233015 1.487988 0.000000 6 H 3.343943 2.233019 2.690423 2.247101 1.092613 7 O 3.406486 3.538518 4.530852 1.220570 2.503183 8 O 1.220576 2.503184 2.930927 3.406487 3.538496 9 O 1.409569 2.360120 3.340407 1.409561 2.360099 10 C 3.759705 2.914773 3.626754 2.821692 2.162837 11 C 4.177968 2.981589 3.279166 3.777655 2.630626 12 C 3.777891 2.630726 2.644619 4.177996 2.981477 13 C 2.821994 2.162847 2.421762 3.760100 2.914865 14 H 4.448368 3.659159 4.402380 2.943936 2.551767 15 H 5.085613 3.766060 3.892070 4.487885 3.262546 16 H 4.488270 3.262683 2.897339 5.085556 3.765826 17 H 2.944490 2.551777 2.500314 4.448870 3.659231 18 C 3.479486 3.185233 4.055509 2.939340 2.828659 19 H 4.566406 4.272503 5.076756 3.962185 3.881637 20 H 3.322507 3.400483 4.423850 2.412451 2.887103 21 C 2.939523 2.828733 3.514670 3.480329 3.185698 22 H 2.413206 2.887687 3.662014 3.324417 3.401741 23 H 3.962730 3.881734 4.437159 4.567243 4.272769 6 7 8 9 10 6 H 0.000000 7 O 2.930921 0.000000 8 O 4.530857 4.437343 0.000000 9 O 3.340406 2.233867 2.233874 0.000000 10 C 2.421970 3.363821 4.830502 3.700873 0.000000 11 C 2.644460 4.520928 5.161302 4.533238 1.393989 12 C 3.278800 5.161255 4.521296 4.533418 2.393095 13 C 3.626635 4.830914 3.364158 3.701349 2.708674 14 H 2.500711 3.098311 5.590170 4.095410 1.102198 15 H 2.897110 5.114438 6.107191 5.406327 2.172778 16 H 3.891455 6.107015 5.115070 5.406561 3.393930 17 H 4.402174 5.590712 3.099023 4.096133 3.798863 18 C 3.514818 3.467801 4.333088 3.340125 1.489710 19 H 4.437321 4.293994 5.335811 4.383291 2.117786 20 H 3.661886 2.690234 4.171095 2.753080 2.155193 21 C 4.055865 4.334055 3.467797 3.340797 2.518380 22 H 4.425002 4.173190 2.690349 2.754789 3.294507 23 H 5.076769 5.336782 4.294594 4.384268 3.257182 11 12 13 14 15 11 C 0.000000 12 C 1.396859 0.000000 13 C 2.393068 1.393988 0.000000 14 H 2.171855 3.395990 3.798868 0.000000 15 H 1.099516 2.171288 3.393918 2.515951 0.000000 16 H 2.171293 1.099514 2.172796 4.309903 2.509609 17 H 3.395976 2.171856 1.102200 4.879338 4.309915 18 C 2.493650 2.888710 2.518354 2.205862 3.470924 19 H 2.972572 3.463554 3.257603 2.593363 3.807428 20 H 3.396124 3.838524 3.294069 2.489180 4.314057 21 C 2.888597 2.493582 1.489698 3.506139 3.983281 22 H 3.838744 3.396199 2.155185 4.168919 4.935957 23 H 3.462850 2.972092 2.117736 4.214145 4.490722 16 17 18 19 20 16 H 0.000000 17 H 2.515981 0.000000 18 C 3.983410 3.506084 0.000000 19 H 4.491545 4.214564 1.126164 0.000000 20 H 4.935712 4.168366 1.124078 1.800670 0.000000 21 C 3.470860 2.205865 1.522130 2.170395 2.179845 22 H 4.314075 2.488993 2.179888 2.902436 2.291710 23 H 3.806972 2.593587 2.170372 2.261510 2.902787 21 22 23 21 C 0.000000 22 H 1.124065 0.000000 23 H 1.126170 1.800678 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 1.421994 1.139806 -0.238918 2 6 0 0.287897 0.704760 -1.098377 3 1 0 -0.066660 1.345048 -1.909630 4 6 0 1.422339 -1.139565 -0.238843 5 6 0 0.288100 -0.704891 -1.098302 6 1 0 -0.066358 -1.345375 -1.909437 7 8 0 1.884419 -2.218471 0.096172 8 8 0 1.883807 2.218872 0.095973 9 8 0 2.074876 0.000231 0.272940 10 6 0 -1.366333 -1.354487 0.134070 11 6 0 -2.305798 -0.699056 -0.660297 12 6 0 -2.306163 0.697803 -0.660746 13 6 0 -1.367114 1.354187 0.133325 14 1 0 -1.205252 -2.439805 0.029299 15 1 0 -2.914593 -1.255818 -1.387153 16 1 0 -2.915193 1.253791 -1.387994 17 1 0 -1.206601 2.439533 0.027947 18 6 0 -0.961228 -0.760723 1.438896 19 1 0 -1.688345 -1.130659 2.215230 20 1 0 0.049815 -1.144884 1.745110 21 6 0 -0.962030 0.761406 1.438591 22 1 0 0.048397 1.146826 1.745205 23 1 0 -1.690019 1.130850 2.214349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211004 0.8830534 0.6766238 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 470.7885614541 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504247944103E-01 A.U. after 19 cycles Convg = 0.2965D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000430391 -0.000189804 -0.000036468 2 6 0.000773852 -0.002461376 0.000432747 3 1 -0.000047268 -0.000067318 -0.000189724 4 6 -0.000424514 0.000176802 -0.000041712 5 6 0.000774110 0.002464388 0.000435308 6 1 -0.000043131 0.000067801 -0.000189310 7 8 0.000031350 0.000010587 0.000033902 8 8 0.000038425 0.000002190 0.000034589 9 8 -0.000079606 -0.000005976 0.000103264 10 6 -0.002118295 0.000707591 0.000237649 11 6 0.001329842 -0.002008826 -0.001196002 12 6 0.001327440 0.002014633 -0.001192674 13 6 -0.002115622 -0.000718516 0.000234419 14 1 0.000155377 0.000192194 0.000110326 15 1 0.000123539 -0.000002852 0.000121032 16 1 0.000123216 0.000002746 0.000121202 17 1 0.000154400 -0.000189981 0.000109717 18 6 0.000171684 -0.000057588 0.000403292 19 1 -0.000044064 -0.000025698 0.000061300 20 1 0.000088344 0.000027327 -0.000028380 21 6 0.000179821 0.000060889 0.000406447 22 1 0.000078573 -0.000022366 -0.000034626 23 1 -0.000047084 0.000023154 0.000063700 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464388 RMS 0.000756138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001447421 RMS 0.000165426 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02163 0.00031 0.00099 0.00242 0.00261 Eigenvalues --- 0.00289 0.00354 0.00430 0.00568 0.00665 Eigenvalues --- 0.00743 0.00759 0.00869 0.00886 0.00986 Eigenvalues --- 0.00989 0.01078 0.01105 0.01299 0.01367 Eigenvalues --- 0.01390 0.01464 0.01621 0.01746 0.01881 Eigenvalues --- 0.02018 0.02235 0.02678 0.02913 0.03007 Eigenvalues --- 0.03192 0.03488 0.03706 0.03990 0.05148 Eigenvalues --- 0.05265 0.05563 0.05846 0.07367 0.10471 Eigenvalues --- 0.11745 0.13452 0.14604 0.19783 0.21679 Eigenvalues --- 0.23074 0.23947 0.24629 0.25578 0.26119 Eigenvalues --- 0.27206 0.27696 0.29234 0.32574 0.33348 Eigenvalues --- 0.34738 0.35669 0.37718 0.38376 0.42215 Eigenvalues --- 0.60008 0.91258 0.92016 Eigenvectors required to have negative eigenvalues: R20 R9 R22 R10 R17 1 -0.30832 -0.30719 -0.20546 -0.20399 -0.17525 R4 R11 R23 R13 R24 1 -0.17416 -0.16022 -0.16005 -0.13290 -0.13100 RFO step: Lambda0=5.817978780D-05 Lambda=-4.33273809D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168570 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81189 0.00023 0.00000 0.00053 0.00053 2.81242 R2 2.30655 -0.00006 0.00000 -0.00011 -0.00011 2.30644 R3 2.66370 0.00045 0.00000 0.00013 0.00013 2.66383 R4 5.33280 -0.00013 0.00000 0.01506 0.01506 5.34786 R5 4.56030 0.00005 0.00000 0.00567 0.00568 4.56598 R6 2.06475 0.00016 0.00000 -0.00011 -0.00010 2.06465 R7 2.66385 0.00137 0.00000 0.00044 0.00044 2.66429 R8 4.97135 0.00027 0.00000 0.00900 0.00900 4.98035 R9 4.08719 -0.00036 0.00000 0.01590 0.01590 4.10308 R10 4.82216 -0.00010 0.00000 0.01820 0.01821 4.84037 R11 5.34553 0.00005 0.00000 0.00972 0.00972 5.35525 R12 4.99761 0.00020 0.00000 -0.00270 -0.00270 4.99491 R13 4.57647 -0.00014 0.00000 0.00255 0.00255 4.57902 R14 2.81189 0.00023 0.00000 0.00054 0.00053 2.81242 R15 2.30654 -0.00005 0.00000 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0.00001 0.00001 -3.01466 D162 -0.93977 0.00003 0.00000 0.00176 0.00176 -0.93801 D163 -1.09371 -0.00006 0.00000 -0.00214 -0.00214 -1.09585 D164 1.87550 -0.00001 0.00000 0.00136 0.00136 1.87686 D165 -2.94655 -0.00013 0.00000 -0.00302 -0.00302 -2.94957 D166 0.02266 -0.00008 0.00000 0.00048 0.00048 0.02314 D167 0.60378 -0.00008 0.00000 -0.00503 -0.00503 0.59875 D168 -2.71020 -0.00002 0.00000 -0.00153 -0.00153 -2.71173 D169 -2.60930 0.00002 0.00000 0.00045 0.00044 -2.60886 D170 -0.59552 0.00002 0.00000 -0.00025 -0.00025 -0.59577 D171 1.56786 0.00001 0.00000 -0.00017 -0.00017 1.56769 D172 -2.93578 -0.00005 0.00000 0.00153 0.00152 -2.93427 D173 -0.92200 -0.00006 0.00000 0.00082 0.00083 -0.92117 D174 1.24138 -0.00006 0.00000 0.00090 0.00091 1.24228 D175 1.52858 0.00006 0.00000 0.00515 0.00514 1.53372 D176 -2.74082 0.00006 0.00000 0.00445 0.00445 -2.73637 D177 -0.57745 0.00006 0.00000 0.00453 0.00453 -0.57291 D178 -1.22259 0.00014 0.00000 0.00326 0.00325 -1.21933 D179 0.79120 0.00014 0.00000 0.00256 0.00256 0.79376 D180 2.95457 0.00014 0.00000 0.00264 0.00264 2.95721 D181 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D182 0.34132 0.00001 0.00000 -0.00071 -0.00072 0.34060 D183 -0.86926 0.00011 0.00000 -0.00325 -0.00326 -0.87252 D184 2.10068 0.00016 0.00000 0.00020 0.00020 2.10088 D185 -0.34178 -0.00001 0.00000 0.00118 0.00119 -0.34059 D186 -0.00030 0.00000 0.00000 0.00031 0.00032 0.00001 D187 -1.21089 0.00010 0.00000 -0.00223 -0.00222 -1.21311 D188 1.75905 0.00015 0.00000 0.00123 0.00123 1.76029 D189 0.86900 -0.00011 0.00000 0.00352 0.00352 0.87252 D190 1.21047 -0.00010 0.00000 0.00265 0.00265 1.21312 D191 -0.00012 0.00000 0.00000 0.00011 0.00011 0.00000 D192 2.96982 0.00005 0.00000 0.00357 0.00357 2.97340 D193 -2.10090 -0.00016 0.00000 0.00003 0.00003 -2.10087 D194 -1.75942 -0.00015 0.00000 -0.00084 -0.00084 -1.76027 D195 -2.97001 -0.00005 0.00000 -0.00338 -0.00338 -2.97339 D196 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D197 1.09345 0.00006 0.00000 0.00242 0.00242 1.09587 D198 2.94661 0.00013 0.00000 0.00296 0.00296 2.94957 D199 -0.60387 0.00008 0.00000 0.00510 0.00510 -0.59877 D200 -1.87580 0.00001 0.00000 -0.00105 -0.00105 -1.87685 D201 -0.02264 0.00008 0.00000 -0.00051 -0.00051 -0.02315 D202 2.71006 0.00003 0.00000 0.00163 0.00163 2.71169 D203 -1.56700 -0.00001 0.00000 -0.00063 -0.00063 -1.56763 D204 0.59647 -0.00002 0.00000 -0.00064 -0.00064 0.59583 D205 2.61025 -0.00002 0.00000 -0.00135 -0.00134 2.60892 D206 -1.24100 0.00006 0.00000 -0.00119 -0.00119 -1.24219 D207 0.92247 0.00005 0.00000 -0.00120 -0.00120 0.92127 D208 2.93625 0.00005 0.00000 -0.00191 -0.00190 2.93435 D209 0.57819 -0.00006 0.00000 -0.00519 -0.00519 0.57300 D210 2.74166 -0.00007 0.00000 -0.00520 -0.00520 2.73646 D211 -1.52774 -0.00007 0.00000 -0.00591 -0.00590 -1.53364 D212 -2.95398 -0.00013 0.00000 -0.00317 -0.00317 -2.95715 D213 -0.79051 -0.00014 0.00000 -0.00318 -0.00318 -0.79370 D214 1.22327 -0.00014 0.00000 -0.00389 -0.00388 1.21939 D215 0.03658 0.00005 0.00000 0.00059 0.00059 0.03717 D216 -0.33987 0.00007 0.00000 0.00064 0.00064 -0.33923 D217 0.59846 0.00015 0.00000 0.00019 0.00019 0.59865 D218 0.73864 -0.00004 0.00000 0.00243 0.00243 0.74107 D219 0.36220 -0.00002 0.00000 0.00248 0.00248 0.36468 D220 1.30053 0.00006 0.00000 0.00203 0.00203 1.30256 D221 2.76332 -0.00001 0.00000 0.00210 0.00210 2.76542 D222 2.38688 0.00001 0.00000 0.00215 0.00215 2.38903 D223 -2.95798 0.00009 0.00000 0.00170 0.00170 -2.95628 D224 -1.45915 -0.00007 0.00000 0.00188 0.00189 -1.45726 D225 -1.83559 -0.00005 0.00000 0.00193 0.00193 -1.83366 D226 -0.89726 0.00003 0.00000 0.00148 0.00148 -0.89578 D227 -0.00020 0.00000 0.00000 0.00020 0.00020 -0.00001 D228 0.75829 -0.00013 0.00000 0.00319 0.00319 0.76148 D229 -1.40787 -0.00005 0.00000 0.00384 0.00383 -1.40403 D230 2.84570 -0.00004 0.00000 0.00418 0.00417 2.84986 D231 -0.75899 0.00013 0.00000 -0.00255 -0.00255 -0.76154 D232 -0.00050 0.00000 0.00000 0.00044 0.00044 -0.00006 D233 -2.16665 0.00008 0.00000 0.00109 0.00108 -2.16557 D234 2.08691 0.00009 0.00000 0.00143 0.00142 2.08832 D235 -2.84650 0.00004 0.00000 -0.00344 -0.00343 -2.84994 D236 -2.08801 -0.00009 0.00000 -0.00045 -0.00044 -2.08845 D237 2.02902 -0.00001 0.00000 0.00020 0.00020 2.02922 D238 -0.00060 0.00000 0.00000 0.00054 0.00054 -0.00007 D239 1.40710 0.00005 0.00000 -0.00314 -0.00314 1.40396 D240 2.16560 -0.00008 0.00000 -0.00015 -0.00015 2.16545 D241 -0.00056 0.00000 0.00000 0.00050 0.00049 -0.00007 D242 -2.03019 0.00001 0.00000 0.00084 0.00083 -2.02936 D243 -0.03720 -0.00005 0.00000 0.00003 0.00003 -0.03717 D244 0.33866 -0.00007 0.00000 0.00052 0.00053 0.33919 D245 -0.59863 -0.00015 0.00000 0.00002 0.00001 -0.59862 D246 -0.73956 0.00004 0.00000 -0.00153 -0.00153 -0.74109 D247 -0.36370 0.00001 0.00000 -0.00104 -0.00103 -0.36473 D248 -1.30099 -0.00006 0.00000 -0.00155 -0.00155 -1.30254 D249 1.45827 0.00007 0.00000 -0.00102 -0.00102 1.45725 D250 1.83413 0.00005 0.00000 -0.00052 -0.00052 1.83361 D251 0.89683 -0.00003 0.00000 -0.00103 -0.00103 0.89580 D252 -2.76419 0.00001 0.00000 -0.00123 -0.00123 -2.76543 D253 -2.38833 -0.00002 0.00000 -0.00073 -0.00073 -2.38907 D254 2.95756 -0.00009 0.00000 -0.00124 -0.00125 2.95631 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.011456 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy= 7.459306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427656 -1.139852 -0.237202 2 6 0 -0.295004 -0.705015 -1.099155 3 1 0 0.063347 -1.347286 -1.907096 4 6 0 -1.427614 1.139787 -0.237257 5 6 0 -0.294970 0.704869 -1.099180 6 1 0 0.063436 1.347109 -1.907116 7 8 0 -1.888225 2.218778 0.099293 8 8 0 -1.888303 -2.218816 0.099400 9 8 0 -2.079594 -0.000006 0.275440 10 6 0 1.369667 1.355534 0.133734 11 6 0 2.304500 0.698295 -0.664899 12 6 0 2.304449 -0.698585 -0.664875 13 6 0 1.369569 -1.355729 0.133783 14 1 0 1.211215 2.441473 0.030677 15 1 0 2.912354 1.254379 -1.393018 16 1 0 2.912268 -1.254739 -1.392969 17 1 0 1.211040 -2.441661 0.030766 18 6 0 0.965144 0.760987 1.438473 19 1 0 1.692262 1.130567 2.214975 20 1 0 -0.045568 1.145904 1.744553 21 6 0 0.965132 -0.761099 1.438514 22 1 0 -0.045564 -1.145981 1.744681 23 1 0 1.692294 -1.130659 2.214984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488270 0.000000 3 H 2.248258 1.092564 0.000000 4 C 2.279639 2.330015 3.346171 0.000000 5 C 2.330017 1.409884 2.234381 1.488270 0.000000 6 H 3.346183 2.234388 2.694395 2.248253 1.092560 7 O 3.406721 3.538813 4.533327 1.220513 2.503343 8 O 1.220517 2.503344 2.931643 3.406727 3.538819 9 O 1.409636 2.360362 3.342278 1.409633 2.360363 10 C 3.766903 2.921815 3.629971 2.830010 2.171280 11 C 4.182188 2.985846 3.278753 3.782389 2.635505 12 C 3.782358 2.635488 2.643192 4.182196 2.985847 13 C 2.829965 2.171259 2.423112 3.766895 2.921806 14 H 4.456600 3.666824 4.407637 2.954588 2.561438 15 H 5.089591 3.769976 3.892271 4.492687 3.267296 16 H 4.492654 3.267279 2.896419 5.089597 3.769980 17 H 2.954527 2.561411 2.504029 4.456580 3.666810 18 C 3.485193 3.190092 4.055969 2.945650 2.833853 19 H 4.571856 4.278089 5.077853 3.968268 3.887664 20 H 3.325989 3.402175 4.422940 2.416125 2.888518 21 C 2.945660 2.833875 3.514248 3.485227 3.190111 22 H 2.416211 2.888611 3.658942 3.326090 3.402263 23 H 3.968299 3.887679 4.437560 4.571897 4.278092 6 7 8 9 10 6 H 0.000000 7 O 2.931633 0.000000 8 O 4.533345 4.437595 0.000000 9 O 3.342282 2.233978 2.233987 0.000000 10 C 2.423092 3.370495 4.836479 3.708769 0.000000 11 C 2.643186 4.524910 5.164619 4.537857 1.394164 12 C 3.278744 5.164637 4.524864 4.537845 2.393950 13 C 3.629956 4.836477 3.370435 3.708743 2.711263 14 H 2.504011 3.108187 5.597323 4.104894 1.102267 15 H 2.896416 5.118849 6.110377 5.410802 2.172806 16 H 3.892275 6.110393 5.118798 5.410788 3.394697 17 H 4.407625 5.597306 3.108102 4.104852 3.801901 18 C 3.514198 3.472791 4.337569 3.346967 1.489788 19 H 4.437522 4.298860 5.339894 4.389406 2.118075 20 H 3.658833 2.693200 4.174152 2.758381 2.154431 21 C 4.055963 4.337606 3.472788 3.346992 2.519173 22 H 4.423008 4.174243 2.693253 2.758478 3.294785 23 H 5.077817 5.339944 4.298891 4.389459 3.258350 11 12 13 14 15 11 C 0.000000 12 C 1.396879 0.000000 13 C 2.393951 1.394164 0.000000 14 H 2.172043 3.396898 3.801900 0.000000 15 H 1.099487 2.171130 3.394697 2.515944 0.000000 16 H 2.171131 1.099487 2.172807 4.310723 2.509118 17 H 3.396900 2.172044 1.102267 4.883134 4.310724 18 C 2.494390 2.889318 2.519178 2.206009 3.471657 19 H 2.975798 3.466137 3.258398 2.592497 3.810718 20 H 3.395385 3.837977 3.294747 2.489051 4.313401 21 C 2.889305 2.494379 1.489791 3.506997 3.983892 22 H 3.837999 3.395392 2.154435 4.169788 4.935196 23 H 3.466064 2.975737 2.118067 4.214589 4.493844 16 17 18 19 20 16 H 0.000000 17 H 2.515945 0.000000 18 C 3.983906 3.507001 0.000000 19 H 4.493925 4.214636 1.126164 0.000000 20 H 4.935172 4.169742 1.124005 1.800440 0.000000 21 C 3.471644 2.206018 1.522085 2.170256 2.179870 22 H 4.313403 2.489045 2.179867 2.902393 2.291885 23 H 3.810651 2.592517 2.170262 2.261226 2.902448 21 22 23 21 C 0.000000 22 H 1.124001 0.000000 23 H 1.126164 1.800437 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 1.425533 1.139829 -0.238352 2 6 0 0.292377 0.704934 -1.099614 3 1 0 -0.066481 1.347175 -1.907355 4 6 0 1.425567 -1.139810 -0.238354 5 6 0 0.292390 -0.704949 -1.099607 6 1 0 -0.066479 -1.347220 -1.907312 7 8 0 1.886416 -2.218778 0.097944 8 8 0 1.886345 2.218817 0.097948 9 8 0 2.077816 0.000018 0.273925 10 6 0 -1.371483 -1.355642 0.134322 11 6 0 -2.306818 -0.698452 -0.663764 12 6 0 -2.306814 0.698427 -0.663773 13 6 0 -1.371476 1.355621 0.134308 14 1 0 -1.213057 -2.441578 0.031195 15 1 0 -2.915091 -1.254574 -1.391505 16 1 0 -2.915089 1.254544 -1.391514 17 1 0 -1.213046 2.441556 0.031171 18 6 0 -0.966197 -0.761050 1.438804 19 1 0 -1.692835 -1.130637 2.215752 20 1 0 0.044712 -1.145927 1.744286 21 6 0 -0.966236 0.761035 1.438810 22 1 0 0.044631 1.145958 1.744361 23 1 0 -1.692944 1.130589 2.215709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200931 0.8805352 0.6751985 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 470.5348771768 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504201498400E-01 A.U. after 13 cycles Convg = 0.3211D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067644 0.000031841 0.000009665 2 6 -0.000189718 0.000115432 -0.000132217 3 1 0.000013614 0.000000917 0.000003960 4 6 0.000072689 -0.000037123 0.000007646 5 6 -0.000191155 -0.000115987 -0.000129764 6 1 0.000013540 -0.000000592 0.000000794 7 8 -0.000010894 0.000016677 -0.000000028 8 8 -0.000007717 -0.000007598 -0.000001850 9 8 -0.000005094 -0.000003424 -0.000004650 10 6 0.000204242 0.000037023 0.000147350 11 6 -0.000043341 0.000143129 0.000044349 12 6 -0.000041870 -0.000143028 0.000043438 13 6 0.000204525 -0.000036349 0.000148164 14 1 -0.000028611 -0.000021525 -0.000017229 15 1 -0.000010562 0.000004055 -0.000014645 16 1 -0.000010828 -0.000003979 -0.000015258 17 1 -0.000028612 0.000022124 -0.000016524 18 6 0.000000711 -0.000007180 -0.000044393 19 1 0.000002027 -0.000001192 -0.000000122 20 1 -0.000005399 0.000001378 0.000008845 21 6 0.000000342 0.000005159 -0.000045844 22 1 -0.000007576 -0.000001779 0.000008029 23 1 0.000002043 0.000002021 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204525 RMS 0.000069532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087145 RMS 0.000011350 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02467 0.00031 0.00099 0.00242 0.00289 Eigenvalues --- 0.00290 0.00380 0.00430 0.00573 0.00665 Eigenvalues --- 0.00743 0.00759 0.00869 0.00889 0.00986 Eigenvalues --- 0.00989 0.01095 0.01105 0.01298 0.01367 Eigenvalues --- 0.01402 0.01464 0.01621 0.01753 0.01881 Eigenvalues --- 0.02016 0.02235 0.02678 0.02912 0.03007 Eigenvalues --- 0.03194 0.03489 0.03706 0.03990 0.05149 Eigenvalues --- 0.05265 0.05564 0.05846 0.07368 0.10475 Eigenvalues --- 0.11745 0.13457 0.14605 0.19785 0.21680 Eigenvalues --- 0.23075 0.23947 0.24629 0.25579 0.26125 Eigenvalues --- 0.27210 0.27705 0.29239 0.32574 0.33349 Eigenvalues --- 0.34740 0.35669 0.37719 0.38376 0.42215 Eigenvalues --- 0.60009 0.91259 0.92016 Eigenvectors required to have negative eigenvalues: R20 R9 R22 R10 R17 1 -0.30964 -0.30849 -0.20639 -0.20493 -0.17749 R4 R23 R11 R13 R24 1 -0.17601 -0.16181 -0.16179 -0.13534 -0.13330 RFO step: Lambda0=1.065472467D-06 Lambda=-4.51228468D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029220 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81242 -0.00003 0.00000 -0.00014 -0.00014 2.81228 R2 2.30644 0.00001 0.00000 0.00003 0.00003 2.30647 R3 2.66383 -0.00002 0.00000 0.00000 0.00000 2.66382 R4 5.34786 0.00001 0.00000 -0.00254 -0.00254 5.34532 R5 4.56598 0.00000 0.00000 0.00005 0.00005 4.56602 R6 2.06465 -0.00001 0.00000 0.00003 0.00003 2.06468 R7 2.66429 -0.00004 0.00000 0.00040 0.00040 2.66470 R8 4.98035 0.00001 0.00000 -0.00087 -0.00087 4.97948 R9 4.10308 0.00006 0.00000 -0.00170 -0.00170 4.10138 R10 4.84037 0.00002 0.00000 -0.00236 -0.00236 4.83801 R11 5.35525 0.00002 0.00000 -0.00002 -0.00002 5.35522 R12 4.99491 0.00000 0.00000 0.00108 0.00108 4.99599 R13 4.57902 0.00003 0.00000 0.00068 0.00068 4.57970 R14 2.81242 -0.00003 0.00000 -0.00014 -0.00014 2.81228 R15 2.30643 0.00002 0.00000 0.00004 0.00004 2.30647 R16 2.66382 -0.00002 0.00000 0.00000 0.00000 2.66382 R17 5.34794 0.00001 0.00000 -0.00257 -0.00257 5.34537 R18 4.56581 0.00000 0.00000 0.00025 0.00025 4.56607 R19 2.06464 -0.00001 0.00000 0.00004 0.00004 2.06468 R20 4.10312 0.00006 0.00000 -0.00172 -0.00172 4.10140 R21 4.98038 0.00001 0.00000 -0.00088 -0.00088 4.97950 R22 4.84042 0.00002 0.00000 -0.00239 -0.00239 4.83802 R23 5.35521 0.00002 0.00000 0.00002 0.00002 5.35523 R24 4.57898 0.00003 0.00000 0.00069 0.00069 4.57967 R25 4.99490 0.00000 0.00000 0.00112 0.00112 4.99601 R26 5.08941 0.00000 0.00000 -0.00035 -0.00035 5.08906 R27 5.08951 -0.00001 0.00000 -0.00038 -0.00038 5.08913 R28 5.21258 0.00000 0.00000 -0.00053 -0.00053 5.21205 R29 5.21277 0.00000 0.00000 -0.00091 -0.00091 5.21186 R30 2.63459 -0.00005 0.00000 0.00038 0.00038 2.63497 R31 2.08298 -0.00002 0.00000 -0.00003 -0.00003 2.08296 R32 2.81529 -0.00002 0.00000 -0.00004 -0.00004 2.81525 R33 2.63972 0.00009 0.00000 -0.00023 -0.00023 2.63949 R34 2.07773 0.00001 0.00000 0.00000 0.00000 2.07773 R35 2.63459 -0.00005 0.00000 0.00038 0.00038 2.63497 R36 2.07773 0.00001 0.00000 0.00000 0.00000 2.07773 R37 2.08298 -0.00002 0.00000 -0.00003 -0.00003 2.08296 R38 2.81530 -0.00002 0.00000 -0.00004 -0.00004 2.81525 R39 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R40 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R41 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R42 2.12405 0.00000 0.00000 0.00003 0.00003 2.12409 R43 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 A1 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A2 1.90323 0.00000 0.00000 0.00006 0.00006 1.90329 A3 1.61128 0.00001 0.00000 0.00052 0.00052 1.61179 A4 2.02638 0.00000 0.00000 -0.00006 -0.00006 2.02632 A5 1.84363 -0.00001 0.00000 0.00000 0.00000 1.84363 A6 2.06138 0.00000 0.00000 -0.00017 -0.00017 2.06122 A7 0.83239 0.00000 0.00000 0.00033 0.00033 0.83272 A8 2.10151 0.00000 0.00000 0.00003 0.00003 2.10154 A9 1.86733 0.00000 0.00000 -0.00006 -0.00006 1.86727 A10 2.28620 -0.00002 0.00000 -0.00029 -0.00029 2.28591 A11 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-0.00001 0.00000 0.00026 0.00026 -1.09559 D164 1.87686 0.00000 0.00000 -0.00001 -0.00001 1.87684 D165 -2.94957 0.00002 0.00000 0.00052 0.00052 -2.94905 D166 0.02314 0.00002 0.00000 0.00025 0.00025 0.02339 D167 0.59875 -0.00001 0.00000 0.00095 0.00095 0.59970 D168 -2.71173 -0.00001 0.00000 0.00068 0.00068 -2.71105 D169 -2.60886 -0.00001 0.00000 -0.00027 -0.00027 -2.60913 D170 -0.59577 -0.00001 0.00000 -0.00022 -0.00022 -0.59599 D171 1.56769 0.00000 0.00000 -0.00024 -0.00024 1.56744 D172 -2.93427 0.00000 0.00000 -0.00051 -0.00051 -2.93478 D173 -0.92117 0.00000 0.00000 -0.00046 -0.00046 -0.92163 D174 1.24228 0.00000 0.00000 -0.00048 -0.00048 1.24180 D175 1.53372 0.00001 0.00000 -0.00100 -0.00100 1.53272 D176 -2.73637 0.00001 0.00000 -0.00095 -0.00095 -2.73732 D177 -0.57291 0.00001 0.00000 -0.00097 -0.00097 -0.57389 D178 -1.21933 -0.00002 0.00000 -0.00056 -0.00056 -1.21990 D179 0.79376 -0.00002 0.00000 -0.00051 -0.00051 0.79325 D180 2.95721 -0.00002 0.00000 -0.00053 -0.00053 2.95668 D181 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D182 0.34060 0.00000 0.00000 0.00014 0.00014 0.34075 D183 -0.87252 -0.00001 0.00000 0.00034 0.00034 -0.87218 D184 2.10088 -0.00001 0.00000 0.00004 0.00004 2.10091 D185 -0.34059 0.00000 0.00000 -0.00012 -0.00012 -0.34071 D186 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D187 -1.21311 -0.00001 0.00000 0.00021 0.00021 -1.21290 D188 1.76029 -0.00001 0.00000 -0.00009 -0.00009 1.76019 D189 0.87252 0.00001 0.00000 -0.00032 -0.00032 0.87220 D190 1.21312 0.00001 0.00000 -0.00018 -0.00018 1.21294 D191 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D192 2.97340 0.00000 0.00000 -0.00029 -0.00029 2.97310 D193 -2.10087 0.00001 0.00000 -0.00002 -0.00002 -2.10089 D194 -1.76027 0.00001 0.00000 0.00011 0.00011 -1.76016 D195 -2.97339 0.00000 0.00000 0.00031 0.00031 -2.97308 D196 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D197 1.09587 0.00001 0.00000 -0.00025 -0.00025 1.09562 D198 2.94957 -0.00002 0.00000 -0.00052 -0.00052 2.94905 D199 -0.59877 0.00001 0.00000 -0.00093 -0.00093 -0.59970 D200 -1.87685 0.00000 0.00000 0.00003 0.00003 -1.87682 D201 -0.02315 -0.00002 0.00000 -0.00024 -0.00024 -0.02338 D202 2.71169 0.00001 0.00000 -0.00065 -0.00065 2.71104 D203 -1.56763 0.00000 0.00000 0.00013 0.00013 -1.56750 D204 0.59583 0.00000 0.00000 0.00011 0.00011 0.59593 D205 2.60892 0.00001 0.00000 0.00016 0.00016 2.60907 D206 -1.24219 0.00000 0.00000 0.00038 0.00038 -1.24181 D207 0.92127 0.00000 0.00000 0.00035 0.00035 0.92162 D208 2.93435 0.00000 0.00000 0.00040 0.00040 2.93476 D209 0.57300 -0.00001 0.00000 0.00085 0.00085 0.57385 D210 2.73646 -0.00001 0.00000 0.00082 0.00082 2.73728 D211 -1.53364 -0.00001 0.00000 0.00087 0.00087 -1.53276 D212 -2.95715 0.00002 0.00000 0.00043 0.00043 -2.95672 D213 -0.79370 0.00002 0.00000 0.00041 0.00041 -0.79329 D214 1.21939 0.00002 0.00000 0.00046 0.00046 1.21985 D215 0.03717 0.00000 0.00000 0.00000 0.00000 0.03717 D216 -0.33923 -0.00001 0.00000 0.00018 0.00018 -0.33905 D217 0.59865 -0.00001 0.00000 -0.00011 -0.00011 0.59854 D218 0.74107 0.00001 0.00000 -0.00034 -0.00034 0.74074 D219 0.36468 0.00000 0.00000 -0.00016 -0.00016 0.36452 D220 1.30256 0.00000 0.00000 -0.00045 -0.00045 1.30211 D221 2.76542 0.00000 0.00000 -0.00024 -0.00024 2.76518 D222 2.38903 0.00000 0.00000 -0.00006 -0.00006 2.38896 D223 -2.95628 0.00000 0.00000 -0.00036 -0.00036 -2.95663 D224 -1.45726 0.00000 0.00000 -0.00026 -0.00026 -1.45752 D225 -1.83366 0.00000 0.00000 -0.00008 -0.00008 -1.83374 D226 -0.89578 0.00000 0.00000 -0.00037 -0.00037 -0.89615 D227 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D228 0.76148 0.00001 0.00000 -0.00062 -0.00062 0.76087 D229 -1.40403 0.00001 0.00000 -0.00062 -0.00062 -1.40465 D230 2.84986 0.00001 0.00000 -0.00059 -0.00059 2.84927 D231 -0.76154 -0.00001 0.00000 0.00072 0.00072 -0.76083 D232 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D233 -2.16557 0.00000 0.00000 0.00008 0.00008 -2.16549 D234 2.08832 -0.00001 0.00000 0.00010 0.00010 2.08843 D235 -2.84994 -0.00001 0.00000 0.00071 0.00071 -2.84923 D236 -2.08845 0.00001 0.00000 0.00007 0.00007 -2.08838 D237 2.02922 0.00000 0.00000 0.00007 0.00007 2.02929 D238 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D239 1.40396 -0.00001 0.00000 0.00073 0.00073 1.40469 D240 2.16545 0.00000 0.00000 0.00009 0.00009 2.16554 D241 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D242 -2.02936 0.00000 0.00000 0.00011 0.00011 -2.02924 D243 -0.03717 0.00000 0.00000 0.00005 0.00005 -0.03713 D244 0.33919 0.00001 0.00000 -0.00006 -0.00006 0.33912 D245 -0.59862 0.00001 0.00000 0.00010 0.00010 -0.59852 D246 -0.74109 -0.00001 0.00000 0.00042 0.00042 -0.74067 D247 -0.36473 0.00000 0.00000 0.00031 0.00031 -0.36442 D248 -1.30254 0.00000 0.00000 0.00048 0.00048 -1.30206 D249 1.45725 0.00000 0.00000 0.00034 0.00034 1.45759 D250 1.83361 0.00000 0.00000 0.00022 0.00022 1.83384 D251 0.89580 0.00000 0.00000 0.00039 0.00039 0.89619 D252 -2.76543 0.00000 0.00000 0.00032 0.00032 -2.76511 D253 -2.38907 0.00000 0.00000 0.00020 0.00020 -2.38886 D254 2.95631 0.00000 0.00000 0.00037 0.00037 2.95668 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002103 0.001800 NO RMS Displacement 0.000292 0.001200 YES Predicted change in Energy= 3.071455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427013 -1.139870 -0.237190 2 6 0 -0.294559 -0.705127 -1.099320 3 1 0 0.063086 -1.347047 -1.907875 4 6 0 -1.426966 1.139768 -0.237202 5 6 0 -0.294533 0.704971 -1.099332 6 1 0 0.063130 1.346865 -1.907898 7 8 0 -1.887570 2.218739 0.099492 8 8 0 -1.887663 -2.218822 0.099510 9 8 0 -2.078809 -0.000035 0.275647 10 6 0 1.368966 1.355397 0.133639 11 6 0 2.304405 0.698239 -0.664706 12 6 0 2.304363 -0.698520 -0.664666 13 6 0 1.368876 -1.355578 0.133706 14 1 0 1.210102 2.441230 0.030252 15 1 0 2.912333 1.254492 -1.392634 16 1 0 2.912266 -1.254851 -1.392556 17 1 0 1.209951 -2.441408 0.030379 18 6 0 0.965038 0.760998 1.438607 19 1 0 1.692540 1.130539 2.214770 20 1 0 -0.045522 1.145958 1.745191 21 6 0 0.964971 -0.761084 1.438638 22 1 0 -0.045631 -1.145937 1.745217 23 1 0 1.692417 -1.130663 2.214835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 H 2.248222 1.092581 0.000000 4 C 2.279638 2.330070 3.345990 0.000000 5 C 2.330072 1.410098 2.234370 1.488194 0.000000 6 H 3.345989 2.234371 2.693912 2.248221 1.092580 7 O 3.406718 3.538902 4.533146 1.220532 2.503286 8 O 1.220534 2.503287 2.931724 3.406720 3.538905 9 O 1.409633 2.360347 3.342144 1.409633 2.360348 10 C 3.765816 2.921174 3.629918 2.828649 2.170369 11 C 4.181494 2.985454 3.279051 3.781644 2.635038 12 C 3.781626 2.635026 2.643763 4.181488 2.985462 13 C 2.828620 2.170358 2.423472 3.765774 2.921160 14 H 4.455354 3.665992 4.407156 2.952873 2.560172 15 H 5.089002 3.769655 3.892517 4.491960 3.266801 16 H 4.491929 3.266788 2.896874 5.089005 3.769673 17 H 2.952824 2.560164 2.503948 4.455306 3.665981 18 C 3.484753 3.190169 4.056638 2.945078 2.833865 19 H 4.571485 4.278016 5.078361 3.967817 3.887523 20 H 3.326163 3.402907 4.423998 2.416259 2.889254 21 C 2.945075 2.833863 3.515096 3.484687 3.190135 22 H 2.416235 2.889233 3.660238 3.326036 3.402833 23 H 3.967790 3.887515 4.438275 4.571421 4.277993 6 7 8 9 10 6 H 0.000000 7 O 2.931725 0.000000 8 O 4.533145 4.437561 0.000000 9 O 3.342142 2.233956 2.233960 0.000000 10 C 2.423460 3.369207 4.835477 3.707360 0.000000 11 C 2.643777 4.524221 5.163981 4.537005 1.394366 12 C 3.279078 5.163975 4.524198 4.536989 2.393916 13 C 3.629920 4.835427 3.369185 3.707315 2.710974 14 H 2.503918 3.106423 5.596162 4.103282 1.102253 15 H 2.896893 5.118133 6.109858 5.410037 2.172941 16 H 3.892567 6.109866 5.118087 5.410018 3.394766 17 H 4.407168 5.596104 3.106370 4.103219 3.801536 18 C 3.515078 3.472119 4.337097 3.346140 1.489768 19 H 4.438262 4.298344 5.339512 4.388789 2.118104 20 H 3.660223 2.693014 4.174145 2.758100 2.154470 21 C 4.056609 4.337009 3.472144 3.346094 2.519072 22 H 4.423928 4.173990 2.693050 2.757996 3.294683 23 H 5.078352 5.339427 4.298332 4.388726 3.258296 11 12 13 14 15 11 C 0.000000 12 C 1.396759 0.000000 13 C 2.393917 1.394367 0.000000 14 H 2.172207 3.396814 3.801534 0.000000 15 H 1.099488 2.171133 3.394766 2.516057 0.000000 16 H 2.171133 1.099488 2.172941 4.310772 2.509343 17 H 3.396816 2.172208 1.102253 4.882638 4.310771 18 C 2.494347 2.889245 2.519076 2.206060 3.471515 19 H 2.975339 3.465679 3.258275 2.592832 3.810069 20 H 3.395617 3.838160 3.294706 2.489044 4.313541 21 C 2.889250 2.494349 1.489768 3.506915 3.983826 22 H 3.838148 3.395613 2.154471 4.169621 4.935354 23 H 3.465714 2.975358 2.118104 4.214671 4.493439 16 17 18 19 20 16 H 0.000000 17 H 2.516056 0.000000 18 C 3.983820 3.506921 0.000000 19 H 4.493397 4.214648 1.126165 0.000000 20 H 4.935367 4.169651 1.124020 1.800445 0.000000 21 C 3.471516 2.206060 1.522082 2.170247 2.179881 22 H 4.313540 2.489056 2.179877 2.902423 2.291895 23 H 3.810082 2.592812 2.170252 2.261202 2.902413 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126165 1.800440 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 -1.425085 -1.139806 -0.238430 2 6 0 -0.292075 -0.705058 -1.099827 3 1 0 0.066095 -1.346977 -1.908151 4 6 0 -1.425046 1.139832 -0.238442 5 6 0 -0.292055 0.705039 -1.099840 6 1 0 0.066128 1.346935 -1.908175 7 8 0 -1.885872 2.218802 0.097954 8 8 0 -1.885948 -2.218759 0.097973 9 8 0 -2.077217 0.000028 0.273986 10 6 0 1.370644 1.355472 0.134207 11 6 0 2.306602 0.698318 -0.663533 12 6 0 2.306565 -0.698441 -0.663493 13 6 0 1.370565 -1.355502 0.134275 14 1 0 1.211842 2.441305 0.030716 15 1 0 2.914998 1.254573 -1.391068 16 1 0 2.914940 -1.254770 -1.390989 17 1 0 1.211710 -2.441333 0.030845 18 6 0 0.965875 0.761072 1.438913 19 1 0 1.692873 1.130616 2.215547 20 1 0 -0.044885 1.146028 1.744844 21 6 0 0.965814 -0.761009 1.438945 22 1 0 -0.044985 -1.145866 1.744870 23 1 0 1.692759 -1.130586 2.215612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200762 0.8808779 0.6754295 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 470.5617121773 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198502819E-01 A.U. after 19 cycles Convg = 0.5039D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000194 0.000003196 -0.000002826 2 6 -0.000000325 -0.000021110 0.000001994 3 1 -0.000000156 0.000000540 0.000000356 4 6 0.000001602 -0.000004644 -0.000003559 5 6 -0.000000351 0.000020960 0.000002277 6 1 -0.000000159 -0.000000458 -0.000000116 7 8 -0.000001620 0.000004633 0.000001737 8 8 -0.000000569 -0.000001578 0.000001080 9 8 -0.000001566 -0.000001162 0.000002222 10 6 -0.000008704 0.000011164 0.000009489 11 6 0.000010924 -0.000006557 -0.000008882 12 6 0.000011092 0.000006226 -0.000009150 13 6 -0.000008295 -0.000010845 0.000009876 14 1 -0.000000778 -0.000001720 0.000000893 15 1 0.000000954 0.000000145 0.000000595 16 1 0.000000849 -0.000000076 0.000000403 17 1 -0.000000813 0.000001848 0.000000860 18 6 -0.000002324 -0.000000543 -0.000002677 19 1 0.000000618 -0.000000050 -0.000001097 20 1 0.000000829 -0.000000823 0.000000094 21 6 -0.000002512 -0.000000125 -0.000002655 22 1 0.000000071 0.000000246 0.000000159 23 1 0.000001040 0.000000734 -0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021110 RMS 0.000005509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012687 RMS 0.000001268 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02476 0.00032 0.00099 0.00240 0.00289 Eigenvalues --- 0.00294 0.00390 0.00430 0.00584 0.00665 Eigenvalues --- 0.00743 0.00758 0.00856 0.00869 0.00981 Eigenvalues --- 0.00989 0.01101 0.01105 0.01294 0.01367 Eigenvalues --- 0.01410 0.01464 0.01621 0.01754 0.01881 Eigenvalues --- 0.02012 0.02235 0.02678 0.02913 0.03007 Eigenvalues --- 0.03194 0.03488 0.03706 0.03990 0.05148 Eigenvalues --- 0.05265 0.05563 0.05845 0.07368 0.10478 Eigenvalues --- 0.11745 0.13462 0.14605 0.19784 0.21676 Eigenvalues --- 0.23075 0.23946 0.24629 0.25579 0.26124 Eigenvalues --- 0.27219 0.27703 0.29239 0.32574 0.33349 Eigenvalues --- 0.34739 0.35669 0.37719 0.38405 0.42213 Eigenvalues --- 0.60008 0.91258 0.92015 Eigenvectors required to have negative eigenvalues: R20 R9 R22 R10 R17 1 -0.30967 -0.30839 -0.20963 -0.20809 -0.18066 R4 R23 R11 R13 R24 1 -0.17881 -0.16197 -0.16193 -0.13447 -0.13226 RFO step: Lambda0=6.175376321D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001660 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 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R2 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R3 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R4 5.34532 0.00000 0.00000 0.00012 0.00012 5.34544 R5 4.56602 0.00000 0.00000 0.00001 0.00001 4.56603 R6 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R7 2.66470 0.00001 0.00000 0.00002 0.00002 2.66472 R8 4.97948 0.00000 0.00000 0.00011 0.00011 4.97959 R9 4.10138 0.00000 0.00000 0.00007 0.00007 4.10145 R10 4.83801 0.00000 0.00000 0.00004 0.00004 4.83804 R11 5.35522 0.00000 0.00000 -0.00003 -0.00003 5.35519 R12 4.99599 0.00000 0.00000 0.00005 0.00005 4.99604 R13 4.57970 0.00000 0.00000 -0.00002 -0.00002 4.57968 R14 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R15 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R16 2.66382 0.00000 0.00000 0.00000 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D185 -0.34071 0.00000 0.00000 -0.00001 -0.00001 -0.34072 D186 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D187 -1.21290 0.00000 0.00000 0.00001 0.00001 -1.21289 D188 1.76019 0.00000 0.00000 0.00003 0.00003 1.76022 D189 0.87220 0.00000 0.00000 -0.00002 -0.00002 0.87218 D190 1.21294 0.00000 0.00000 -0.00004 -0.00004 1.21290 D191 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D192 2.97310 0.00000 0.00000 0.00001 0.00001 2.97312 D193 -2.10089 0.00000 0.00000 -0.00005 -0.00005 -2.10094 D194 -1.76016 0.00000 0.00000 -0.00006 -0.00006 -1.76022 D195 -2.97308 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D196 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D197 1.09562 0.00000 0.00000 -0.00002 -0.00002 1.09559 D198 2.94905 0.00000 0.00000 -0.00001 -0.00001 2.94904 D199 -0.59970 0.00000 0.00000 0.00002 0.00002 -0.59968 D200 -1.87682 0.00000 0.00000 -0.00005 -0.00005 -1.87687 D201 -0.02338 0.00000 0.00000 -0.00004 -0.00004 -0.02342 D202 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D203 -1.56750 0.00000 0.00000 0.00001 0.00001 -1.56749 D204 0.59593 0.00000 0.00000 0.00003 0.00003 0.59596 D205 2.60907 0.00000 0.00000 0.00004 0.00004 2.60911 D206 -1.24181 0.00000 0.00000 -0.00001 -0.00001 -1.24182 D207 0.92162 0.00000 0.00000 0.00001 0.00001 0.92163 D208 2.93476 0.00000 0.00000 0.00002 0.00002 2.93477 D209 0.57385 0.00000 0.00000 -0.00001 -0.00001 0.57385 D210 2.73728 0.00000 0.00000 0.00001 0.00001 2.73729 D211 -1.53276 0.00000 0.00000 0.00002 0.00002 -1.53275 D212 -2.95672 0.00000 0.00000 0.00003 0.00003 -2.95669 D213 -0.79329 0.00000 0.00000 0.00005 0.00005 -0.79324 D214 1.21985 0.00000 0.00000 0.00005 0.00005 1.21990 D215 0.03717 0.00000 0.00000 -0.00001 -0.00001 0.03716 D216 -0.33905 0.00000 0.00000 -0.00003 -0.00003 -0.33908 D217 0.59854 0.00000 0.00000 0.00000 0.00000 0.59854 D218 0.74074 0.00000 0.00000 0.00000 0.00000 0.74074 D219 0.36452 0.00000 0.00000 -0.00001 -0.00001 0.36450 D220 1.30211 0.00000 0.00000 0.00001 0.00001 1.30212 D221 2.76518 0.00000 0.00000 -0.00001 -0.00001 2.76517 D222 2.38896 0.00000 0.00000 -0.00003 -0.00003 2.38894 D223 -2.95663 0.00000 0.00000 0.00000 0.00000 -2.95664 D224 -1.45752 0.00000 0.00000 -0.00002 -0.00002 -1.45754 D225 -1.83374 0.00000 0.00000 -0.00004 -0.00004 -1.83377 D226 -0.89615 0.00000 0.00000 -0.00001 -0.00001 -0.89616 D227 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D228 0.76087 0.00000 0.00000 0.00002 0.00002 0.76089 D229 -1.40465 0.00000 0.00000 0.00000 0.00000 -1.40466 D230 2.84927 0.00000 0.00000 -0.00001 -0.00001 2.84926 D231 -0.76083 0.00000 0.00000 -0.00005 -0.00005 -0.76088 D232 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D233 -2.16549 0.00000 0.00000 -0.00004 -0.00004 -2.16554 D234 2.08843 0.00000 0.00000 -0.00004 -0.00004 2.08838 D235 -2.84923 0.00000 0.00000 -0.00003 -0.00003 -2.84925 D236 -2.08838 0.00000 0.00000 0.00000 0.00000 -2.08837 D237 2.02929 0.00000 0.00000 -0.00002 -0.00002 2.02927 D238 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D239 1.40469 0.00000 0.00000 -0.00002 -0.00002 1.40466 D240 2.16554 0.00000 0.00000 0.00001 0.00001 2.16555 D241 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D242 -2.02924 0.00000 0.00000 -0.00002 -0.00002 -2.02926 D243 -0.03713 0.00000 0.00000 -0.00002 -0.00002 -0.03715 D244 0.33912 0.00000 0.00000 -0.00003 -0.00003 0.33909 D245 -0.59852 0.00000 0.00000 -0.00001 -0.00001 -0.59853 D246 -0.74067 0.00000 0.00000 -0.00005 -0.00005 -0.74073 D247 -0.36442 0.00000 0.00000 -0.00006 -0.00006 -0.36449 D248 -1.30206 0.00000 0.00000 -0.00005 -0.00005 -1.30211 D249 1.45759 0.00000 0.00000 -0.00003 -0.00003 1.45755 D250 1.83384 0.00000 0.00000 -0.00004 -0.00004 1.83379 D251 0.89619 0.00000 0.00000 -0.00003 -0.00003 0.89617 D252 -2.76511 0.00000 0.00000 -0.00005 -0.00005 -2.76516 D253 -2.38886 0.00000 0.00000 -0.00005 -0.00005 -2.38892 D254 2.95668 0.00000 0.00000 -0.00004 -0.00004 2.95664 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.092596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4096 -DE/DX = 0.0 ! ! R4 R(1,13) 2.8286 -DE/DX = 0.0 ! ! R5 R(1,22) 2.4162 -DE/DX = 0.0 ! ! R6 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4101 -DE/DX = 0.0 ! ! R8 R(2,12) 2.635 -DE/DX = 0.0 ! ! R9 R(2,13) 2.1704 -DE/DX = 0.0 ! ! R10 R(2,17) 2.5602 -DE/DX = 0.0 ! ! R11 R(2,21) 2.8339 -DE/DX = 0.0 ! ! R12 R(3,12) 2.6438 -DE/DX = 0.0 ! ! R13 R(3,13) 2.4235 -DE/DX = 0.0 ! ! R14 R(4,5) 1.4882 -DE/DX = 0.0 ! ! R15 R(4,7) 1.2205 -DE/DX = 0.0 ! ! R16 R(4,9) 1.4096 -DE/DX = 0.0 ! ! R17 R(4,10) 2.8286 -DE/DX = 0.0 ! ! R18 R(4,20) 2.4163 -DE/DX = 0.0 ! ! R19 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R20 R(5,10) 2.1704 -DE/DX = 0.0 ! ! R21 R(5,11) 2.635 -DE/DX = 0.0 ! ! R22 R(5,14) 2.5602 -DE/DX = 0.0 ! ! R23 R(5,18) 2.8339 -DE/DX = 0.0 ! ! R24 R(6,10) 2.4235 -DE/DX = 0.0 ! ! R25 R(6,11) 2.6438 -DE/DX = 0.0 ! ! R26 R(7,20) 2.693 -DE/DX = 0.0 ! ! R27 R(8,22) 2.693 -DE/DX = 0.0 ! ! R28 R(9,20) 2.7581 -DE/DX = 0.0 ! ! R29 R(9,22) 2.758 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R31 R(10,14) 1.1023 -DE/DX = 0.0 ! ! R32 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R33 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R34 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R35 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R36 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R37 R(13,17) 1.1023 -DE/DX = 0.0 ! ! R38 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R40 R(18,20) 1.124 -DE/DX = 0.0 ! ! R41 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R42 R(21,22) 1.124 -DE/DX = 0.0 ! ! R43 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,8) 134.8498 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0505 -DE/DX = 0.0 ! ! A3 A(2,1,22) 92.349 -DE/DX = 0.0 ! ! A4 A(8,1,9) 116.0995 -DE/DX = 0.0 ! ! A5 A(8,1,13) 105.6324 -DE/DX = 0.0 ! ! A6 A(9,1,13) 118.099 -DE/DX = 0.0 ! ! A7 A(13,1,22) 47.7115 -DE/DX = 0.0 ! ! A8 A(1,2,3) 120.4093 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9865 -DE/DX = 0.0 ! ! A10 A(1,2,12) 130.9732 -DE/DX = 0.0 ! ! A11 A(1,2,17) 89.6241 -DE/DX = 0.0 ! ! A12 A(1,2,21) 79.2586 -DE/DX = 0.0 ! ! A13 A(3,2,5) 125.9808 -DE/DX = 0.0 ! ! A14 A(3,2,17) 74.6765 -DE/DX = 0.0 ! ! A15 A(3,2,21) 120.3764 -DE/DX = 0.0 ! ! A16 A(5,2,12) 89.8554 -DE/DX = 0.0 ! ! A17 A(5,2,13) 107.4389 -DE/DX = 0.0 ! ! A18 A(5,2,17) 132.7019 -DE/DX = 0.0 ! ! A19 A(5,2,21) 91.1314 -DE/DX = 0.0 ! ! A20 A(12,2,17) 49.4059 -DE/DX = 0.0 ! ! A21 A(12,2,21) 54.1231 -DE/DX = 0.0 ! ! A22 A(17,2,21) 47.9509 -DE/DX = 0.0 ! ! A23 A(5,4,7) 134.8499 -DE/DX = 0.0 ! ! A24 A(5,4,9) 109.0506 -DE/DX = 0.0 ! ! A25 A(5,4,20) 92.349 -DE/DX = 0.0 ! ! A26 A(7,4,9) 116.0994 -DE/DX = 0.0 ! ! A27 A(7,4,10) 105.6321 -DE/DX = 0.0 ! ! A28 A(9,4,10) 118.1001 -DE/DX = 0.0 ! ! A29 A(10,4,20) 47.7109 -DE/DX = 0.0 ! ! A30 A(2,5,4) 106.9864 -DE/DX = 0.0 ! ! A31 A(2,5,6) 125.9809 -DE/DX = 0.0 ! ! A32 A(2,5,10) 107.4392 -DE/DX = 0.0 ! ! A33 A(2,5,11) 89.8546 -DE/DX = 0.0 ! ! A34 A(2,5,14) 132.7022 -DE/DX = 0.0 ! ! A35 A(2,5,18) 91.1329 -DE/DX = 0.0 ! ! A36 A(4,5,6) 120.4093 -DE/DX = 0.0 ! ! A37 A(4,5,11) 130.9738 -DE/DX = 0.0 ! ! A38 A(4,5,14) 89.626 -DE/DX = 0.0 ! ! A39 A(4,5,18) 79.2586 -DE/DX = 0.0 ! ! A40 A(6,5,14) 74.6745 -DE/DX = 0.0 ! ! A41 A(6,5,18) 120.375 -DE/DX = 0.0 ! ! A42 A(11,5,14) 49.4057 -DE/DX = 0.0 ! ! A43 A(11,5,18) 54.1229 -DE/DX = 0.0 ! ! A44 A(14,5,18) 47.9509 -DE/DX = 0.0 ! ! A45 A(1,9,4) 107.9173 -DE/DX = 0.0 ! ! A46 A(1,9,20) 100.8911 -DE/DX = 0.0 ! ! A47 A(4,9,22) 100.8895 -DE/DX = 0.0 ! ! A48 A(20,9,22) 49.1006 -DE/DX = 0.0 ! ! A49 A(4,10,6) 49.961 -DE/DX = 0.0 ! ! A50 A(4,10,11) 123.5127 -DE/DX = 0.0 ! ! A51 A(4,10,14) 85.4309 -DE/DX = 0.0 ! ! A52 A(4,10,18) 79.422 -DE/DX = 0.0 ! ! A53 A(6,10,14) 81.1872 -DE/DX = 0.0 ! ! A54 A(6,10,18) 126.186 -DE/DX = 0.0 ! ! A55 A(11,10,14) 120.4816 -DE/DX = 0.0 ! ! A56 A(11,10,18) 119.695 -DE/DX = 0.0 ! ! A57 A(14,10,18) 115.8571 -DE/DX = 0.0 ! ! A58 A(5,11,12) 90.145 -DE/DX = 0.0 ! ! A59 A(5,11,15) 115.7758 -DE/DX = 0.0 ! ! A60 A(6,11,12) 104.2013 -DE/DX = 0.0 ! ! A61 A(6,11,15) 91.908 -DE/DX = 0.0 ! ! A62 A(10,11,12) 118.116 -DE/DX = 0.0 ! ! A63 A(10,11,15) 120.768 -DE/DX = 0.0 ! ! A64 A(12,11,15) 120.3948 -DE/DX = 0.0 ! ! A65 A(2,12,11) 90.1451 -DE/DX = 0.0 ! ! A66 A(2,12,16) 115.7757 -DE/DX = 0.0 ! ! A67 A(3,12,11) 104.2005 -DE/DX = 0.0 ! ! A68 A(3,12,16) 91.9076 -DE/DX = 0.0 ! ! A69 A(11,12,13) 118.1161 -DE/DX = 0.0 ! ! A70 A(11,12,16) 120.3948 -DE/DX = 0.0 ! ! A71 A(13,12,16) 120.7679 -DE/DX = 0.0 ! ! A72 A(1,13,3) 49.9614 -DE/DX = 0.0 ! ! A73 A(1,13,12) 123.5132 -DE/DX = 0.0 ! ! A74 A(1,13,17) 85.4296 -DE/DX = 0.0 ! ! A75 A(1,13,21) 79.4229 -DE/DX = 0.0 ! ! A76 A(3,13,17) 81.1882 -DE/DX = 0.0 ! ! A77 A(3,13,21) 126.1864 -DE/DX = 0.0 ! ! A78 A(12,13,17) 120.4816 -DE/DX = 0.0 ! ! A79 A(12,13,21) 119.6951 -DE/DX = 0.0 ! ! A80 A(17,13,21) 115.857 -DE/DX = 0.0 ! ! A81 A(5,18,19) 155.6236 -DE/DX = 0.0 ! ! A82 A(5,18,20) 81.4565 -DE/DX = 0.0 ! ! A83 A(5,18,21) 88.8671 -DE/DX = 0.0 ! ! A84 A(10,18,19) 107.3158 -DE/DX = 0.0 ! ! A85 A(10,18,20) 110.2454 -DE/DX = 0.0 ! ! A86 A(10,18,21) 113.5168 -DE/DX = 0.0 ! ! A87 A(19,18,20) 106.2854 -DE/DX = 0.0 ! ! A88 A(19,18,21) 109.1568 -DE/DX = 0.0 ! ! A89 A(20,18,21) 110.0256 -DE/DX = 0.0 ! ! A90 A(4,20,18) 106.8196 -DE/DX = 0.0 ! ! A91 A(7,20,9) 48.3684 -DE/DX = 0.0 ! ! A92 A(7,20,18) 125.7829 -DE/DX = 0.0 ! ! A93 A(9,20,18) 112.0343 -DE/DX = 0.0 ! ! A94 A(2,21,18) 88.8686 -DE/DX = 0.0 ! ! A95 A(2,21,22) 81.4555 -DE/DX = 0.0 ! ! A96 A(2,21,23) 155.6227 -DE/DX = 0.0 ! ! A97 A(13,21,18) 113.517 -DE/DX = 0.0 ! ! A98 A(13,21,22) 110.2455 -DE/DX = 0.0 ! ! A99 A(13,21,23) 107.3157 -DE/DX = 0.0 ! ! A100 A(18,21,22) 110.0253 -DE/DX = 0.0 ! ! A101 A(18,21,23) 109.1572 -DE/DX = 0.0 ! ! A102 A(22,21,23) 106.285 -DE/DX = 0.0 ! ! A103 A(1,22,21) 106.8209 -DE/DX = 0.0 ! ! A104 A(8,22,9) 48.3692 -DE/DX = 0.0 ! ! A105 A(8,22,21) 125.7822 -DE/DX = 0.0 ! ! A106 A(9,22,21) 112.0378 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 26.1892 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 179.2632 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -75.56 -DE/DX = 0.0 ! ! D4 D(8,1,2,17) -45.7347 -DE/DX = 0.0 ! ! D5 D(8,1,2,21) -92.8534 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -153.6428 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -0.5687 -DE/DX = 0.0 ! ! D8 D(9,1,2,12) 104.608 -DE/DX = 0.0 ! ! D9 D(9,1,2,17) 134.4333 -DE/DX = 0.0 ! ! D10 D(9,1,2,21) 87.3146 -DE/DX = 0.0 ! ! D11 D(22,1,2,3) 117.4936 -DE/DX = 0.0 ! ! D12 D(22,1,2,5) -89.4324 -DE/DX = 0.0 ! ! D13 D(22,1,2,12) 15.7444 -DE/DX = 0.0 ! ! D14 D(22,1,2,17) 45.5697 -DE/DX = 0.0 ! ! D15 D(22,1,2,21) -1.5491 -DE/DX = 0.0 ! ! D16 D(2,1,9,4) 0.9241 -DE/DX = 0.0 ! ! D17 D(2,1,9,20) -62.0277 -DE/DX = 0.0 ! ! D18 D(8,1,9,4) -178.9433 -DE/DX = 0.0 ! ! D19 D(8,1,9,20) 118.105 -DE/DX = 0.0 ! ! D20 D(13,1,9,4) 54.0638 -DE/DX = 0.0 ! ! D21 D(13,1,9,20) -8.888 -DE/DX = 0.0 ! ! D22 D(8,1,13,3) 106.1837 -DE/DX = 0.0 ! ! D23 D(8,1,13,12) 147.7357 -DE/DX = 0.0 ! ! D24 D(8,1,13,17) 23.859 -DE/DX = 0.0 ! ! D25 D(8,1,13,21) -93.5285 -DE/DX = 0.0 ! ! D26 D(9,1,13,3) -121.9596 -DE/DX = 0.0 ! ! D27 D(9,1,13,12) -80.4076 -DE/DX = 0.0 ! ! D28 D(9,1,13,17) 155.7157 -DE/DX = 0.0 ! ! D29 D(9,1,13,21) 38.3281 -DE/DX = 0.0 ! ! D30 D(22,1,13,3) -179.6263 -DE/DX = 0.0 ! ! D31 D(22,1,13,12) -138.0743 -DE/DX = 0.0 ! ! D32 D(22,1,13,17) 98.0489 -DE/DX = 0.0 ! ! D33 D(22,1,13,21) -19.3386 -DE/DX = 0.0 ! ! D34 D(2,1,22,21) 4.0113 -DE/DX = 0.0 ! ! D35 D(13,1,22,21) 26.7907 -DE/DX = 0.0 ! ! D36 D(1,2,5,4) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,2,5,6) -151.1431 -DE/DX = 0.0 ! ! D38 D(1,2,5,10) 106.1723 -DE/DX = 0.0 ! ! D39 D(1,2,5,11) 133.2243 -DE/DX = 0.0 ! ! D40 D(1,2,5,14) 105.8203 -DE/DX = 0.0 ! ! D41 D(1,2,5,18) 79.1132 -DE/DX = 0.0 ! ! D42 D(3,2,5,4) 151.1438 -DE/DX = 0.0 ! ! D43 D(3,2,5,6) 0.0003 -DE/DX = 0.0 ! ! D44 D(3,2,5,10) -102.6843 -DE/DX = 0.0 ! ! D45 D(3,2,5,11) -75.6323 -DE/DX = 0.0 ! ! D46 D(3,2,5,14) -103.0363 -DE/DX = 0.0 ! ! D47 D(3,2,5,18) -129.7434 -DE/DX = 0.0 ! ! D48 D(12,2,5,4) -133.2233 -DE/DX = 0.0 ! ! D49 D(12,2,5,6) 75.6332 -DE/DX = 0.0 ! ! D50 D(12,2,5,10) -27.0514 -DE/DX = 0.0 ! ! D51 D(12,2,5,11) 0.0007 -DE/DX = 0.0 ! ! D52 D(12,2,5,14) -27.4033 -DE/DX = 0.0 ! ! D53 D(12,2,5,18) -54.1105 -DE/DX = 0.0 ! ! D54 D(13,2,5,4) -106.1703 -DE/DX = 0.0 ! ! D55 D(13,2,5,6) 102.6862 -DE/DX = 0.0 ! ! D56 D(13,2,5,10) 0.0016 -DE/DX = 0.0 ! ! D57 D(13,2,5,11) 27.0536 -DE/DX = 0.0 ! ! D58 D(13,2,5,14) -0.3504 -DE/DX = 0.0 ! ! D59 D(13,2,5,18) -27.0575 -DE/DX = 0.0 ! ! D60 D(17,2,5,4) -105.8168 -DE/DX = 0.0 ! ! D61 D(17,2,5,6) 103.0398 -DE/DX = 0.0 ! ! D62 D(17,2,5,10) 0.3552 -DE/DX = 0.0 ! ! D63 D(17,2,5,11) 27.4072 -DE/DX = 0.0 ! ! D64 D(17,2,5,14) 0.0032 -DE/DX = 0.0 ! ! D65 D(17,2,5,18) -26.7039 -DE/DX = 0.0 ! ! D66 D(21,2,5,4) -79.1119 -DE/DX = 0.0 ! ! D67 D(21,2,5,6) 129.7446 -DE/DX = 0.0 ! ! D68 D(21,2,5,10) 27.06 -DE/DX = 0.0 ! ! D69 D(21,2,5,11) 54.112 -DE/DX = 0.0 ! ! D70 D(21,2,5,14) 26.708 -DE/DX = 0.0 ! ! D71 D(21,2,5,18) 0.0009 -DE/DX = 0.0 ! ! D72 D(1,2,12,11) -112.6295 -DE/DX = 0.0 ! ! D73 D(1,2,12,16) 123.1012 -DE/DX = 0.0 ! ! D74 D(5,2,12,11) -0.0012 -DE/DX = 0.0 ! ! D75 D(5,2,12,16) -124.2706 -DE/DX = 0.0 ! ! D76 D(17,2,12,11) -153.5471 -DE/DX = 0.0 ! ! D77 D(17,2,12,16) 82.1836 -DE/DX = 0.0 ! ! D78 D(21,2,12,11) -91.5022 -DE/DX = 0.0 ! ! D79 D(21,2,12,16) 144.2284 -DE/DX = 0.0 ! ! D80 D(1,2,21,18) -107.0794 -DE/DX = 0.0 ! ! D81 D(1,2,21,22) 3.366 -DE/DX = 0.0 ! ! D82 D(1,2,21,23) 114.1875 -DE/DX = 0.0 ! ! D83 D(3,2,21,18) 133.8433 -DE/DX = 0.0 ! ! D84 D(3,2,21,22) -115.7113 -DE/DX = 0.0 ! ! D85 D(3,2,21,23) -4.8898 -DE/DX = 0.0 ! ! D86 D(5,2,21,18) -0.0016 -DE/DX = 0.0 ! ! D87 D(5,2,21,22) 110.4437 -DE/DX = 0.0 ! ! D88 D(5,2,21,23) -138.7348 -DE/DX = 0.0 ! ! D89 D(12,2,21,18) 89.0014 -DE/DX = 0.0 ! ! D90 D(12,2,21,22) -160.5533 -DE/DX = 0.0 ! ! D91 D(12,2,21,23) -49.7318 -DE/DX = 0.0 ! ! D92 D(17,2,21,18) 153.5913 -DE/DX = 0.0 ! ! D93 D(17,2,21,22) -95.9634 -DE/DX = 0.0 ! ! D94 D(17,2,21,23) 14.8581 -DE/DX = 0.0 ! ! D95 D(2,3,12,13) 59.156 -DE/DX = 0.0 ! ! D96 D(7,4,5,2) -179.2639 -DE/DX = 0.0 ! ! D97 D(7,4,5,6) -26.1897 -DE/DX = 0.0 ! ! D98 D(7,4,5,11) 75.5603 -DE/DX = 0.0 ! ! D99 D(7,4,5,14) 45.733 -DE/DX = 0.0 ! ! D100 D(7,4,5,18) 92.8512 -DE/DX = 0.0 ! ! D101 D(9,4,5,2) 0.5681 -DE/DX = 0.0 ! ! D102 D(9,4,5,6) 153.6423 -DE/DX = 0.0 ! ! D103 D(9,4,5,11) -104.6078 -DE/DX = 0.0 ! ! D104 D(9,4,5,14) -134.435 -DE/DX = 0.0 ! ! D105 D(9,4,5,18) -87.3169 -DE/DX = 0.0 ! ! D106 D(20,4,5,2) 89.4359 -DE/DX = 0.0 ! ! D107 D(20,4,5,6) -117.49 -DE/DX = 0.0 ! ! D108 D(20,4,5,11) -15.74 -DE/DX = 0.0 ! ! D109 D(20,4,5,14) -45.5672 -DE/DX = 0.0 ! ! D110 D(20,4,5,18) 1.5509 -DE/DX = 0.0 ! ! D111 D(5,4,9,1) -0.9238 -DE/DX = 0.0 ! ! D112 D(5,4,9,22) 62.0303 -DE/DX = 0.0 ! ! D113 D(7,4,9,1) 178.9435 -DE/DX = 0.0 ! ! D114 D(7,4,9,22) -118.1023 -DE/DX = 0.0 ! ! D115 D(10,4,9,1) -54.063 -DE/DX = 0.0 ! ! D116 D(10,4,9,22) 8.8912 -DE/DX = 0.0 ! ! D117 D(7,4,10,6) -106.184 -DE/DX = 0.0 ! ! D118 D(7,4,10,11) -147.7391 -DE/DX = 0.0 ! ! D119 D(7,4,10,14) -23.8617 -DE/DX = 0.0 ! ! D120 D(7,4,10,18) 93.5259 -DE/DX = 0.0 ! ! D121 D(9,4,10,6) 121.9589 -DE/DX = 0.0 ! ! D122 D(9,4,10,11) 80.4038 -DE/DX = 0.0 ! ! D123 D(9,4,10,14) -155.7188 -DE/DX = 0.0 ! ! D124 D(9,4,10,18) -38.3313 -DE/DX = 0.0 ! ! D125 D(20,4,10,6) 179.6304 -DE/DX = 0.0 ! ! D126 D(20,4,10,11) 138.0753 -DE/DX = 0.0 ! ! D127 D(20,4,10,14) -98.0473 -DE/DX = 0.0 ! ! D128 D(20,4,10,18) 19.3402 -DE/DX = 0.0 ! ! D129 D(5,4,20,18) -4.0161 -DE/DX = 0.0 ! ! D130 D(10,4,20,18) -26.7927 -DE/DX = 0.0 ! ! D131 D(2,5,11,12) -0.0012 -DE/DX = 0.0 ! ! D132 D(2,5,11,15) 124.268 -DE/DX = 0.0 ! ! D133 D(4,5,11,12) 112.6263 -DE/DX = 0.0 ! ! D134 D(4,5,11,15) -123.1044 -DE/DX = 0.0 ! ! D135 D(14,5,11,12) 153.5471 -DE/DX = 0.0 ! ! D136 D(14,5,11,15) -82.1837 -DE/DX = 0.0 ! ! D137 D(18,5,11,12) 91.5022 -DE/DX = 0.0 ! ! D138 D(18,5,11,15) -144.2286 -DE/DX = 0.0 ! ! D139 D(2,5,18,19) 138.7274 -DE/DX = 0.0 ! ! D140 D(2,5,18,20) -110.4474 -DE/DX = 0.0 ! ! D141 D(2,5,18,21) -0.0016 -DE/DX = 0.0 ! ! D142 D(4,5,18,19) -114.1953 -DE/DX = 0.0 ! ! D143 D(4,5,18,20) -3.3701 -DE/DX = 0.0 ! ! D144 D(4,5,18,21) 107.0757 -DE/DX = 0.0 ! ! D145 D(6,5,18,19) 4.8819 -DE/DX = 0.0 ! ! D146 D(6,5,18,20) 115.7071 -DE/DX = 0.0 ! ! D147 D(6,5,18,21) -133.8471 -DE/DX = 0.0 ! ! D148 D(11,5,18,19) 49.7264 -DE/DX = 0.0 ! ! D149 D(11,5,18,20) 160.5516 -DE/DX = 0.0 ! ! D150 D(11,5,18,21) -89.0026 -DE/DX = 0.0 ! ! D151 D(14,5,18,19) -14.8633 -DE/DX = 0.0 ! ! D152 D(14,5,18,20) 95.9619 -DE/DX = 0.0 ! ! D153 D(14,5,18,21) -153.5923 -DE/DX = 0.0 ! ! D154 D(5,6,10,11) 110.5463 -DE/DX = 0.0 ! ! D155 D(1,9,20,7) 137.552 -DE/DX = 0.0 ! ! D156 D(1,9,20,18) 18.5911 -DE/DX = 0.0 ! ! D157 D(22,9,20,7) 172.7302 -DE/DX = 0.0 ! ! D158 D(22,9,20,18) 53.7693 -DE/DX = 0.0 ! ! D159 D(4,9,22,8) -137.552 -DE/DX = 0.0 ! ! D160 D(4,9,22,21) -18.5949 -DE/DX = 0.0 ! ! D161 D(20,9,22,8) -172.7276 -DE/DX = 0.0 ! ! D162 D(20,9,22,21) -53.7705 -DE/DX = 0.0 ! ! D163 D(4,10,11,12) -62.7729 -DE/DX = 0.0 ! ! D164 D(4,10,11,15) 107.5353 -DE/DX = 0.0 ! ! D165 D(14,10,11,12) -168.9683 -DE/DX = 0.0 ! ! D166 D(14,10,11,15) 1.3399 -DE/DX = 0.0 ! ! D167 D(18,10,11,12) 34.3603 -DE/DX = 0.0 ! ! D168 D(18,10,11,15) -155.3315 -DE/DX = 0.0 ! ! D169 D(4,10,18,19) -149.4924 -DE/DX = 0.0 ! ! D170 D(4,10,18,20) -34.1476 -DE/DX = 0.0 ! ! D171 D(4,10,18,21) 89.8079 -DE/DX = 0.0 ! ! D172 D(6,10,18,19) -168.1503 -DE/DX = 0.0 ! ! D173 D(6,10,18,20) -52.8055 -DE/DX = 0.0 ! ! D174 D(6,10,18,21) 71.15 -DE/DX = 0.0 ! ! D175 D(11,10,18,19) 87.8185 -DE/DX = 0.0 ! ! D176 D(11,10,18,20) -156.8367 -DE/DX = 0.0 ! ! D177 D(11,10,18,21) -32.8812 -DE/DX = 0.0 ! ! D178 D(14,10,18,19) -69.8949 -DE/DX = 0.0 ! ! D179 D(14,10,18,20) 45.4499 -DE/DX = 0.0 ! ! D180 D(14,10,18,21) 169.4054 -DE/DX = 0.0 ! ! D181 D(5,11,12,2) 0.0007 -DE/DX = 0.0 ! ! D182 D(5,11,12,3) 19.5233 -DE/DX = 0.0 ! ! D183 D(5,11,12,13) -49.9722 -DE/DX = 0.0 ! ! D184 D(5,11,12,16) 120.3735 -DE/DX = 0.0 ! ! D185 D(6,11,12,2) -19.5212 -DE/DX = 0.0 ! ! D186 D(6,11,12,3) 0.0014 -DE/DX = 0.0 ! ! D187 D(6,11,12,13) -69.4941 -DE/DX = 0.0 ! ! D188 D(6,11,12,16) 100.8516 -DE/DX = 0.0 ! ! D189 D(10,11,12,2) 49.9735 -DE/DX = 0.0 ! ! D190 D(10,11,12,3) 69.4962 -DE/DX = 0.0 ! ! D191 D(10,11,12,13) 0.0006 -DE/DX = 0.0 ! ! D192 D(10,11,12,16) 170.3463 -DE/DX = 0.0 ! ! D193 D(15,11,12,2) -120.3723 -DE/DX = 0.0 ! ! D194 D(15,11,12,3) -100.8496 -DE/DX = 0.0 ! ! D195 D(15,11,12,13) -170.3451 -DE/DX = 0.0 ! ! D196 D(15,11,12,16) 0.0006 -DE/DX = 0.0 ! ! D197 D(11,12,13,1) 62.7743 -DE/DX = 0.0 ! ! D198 D(11,12,13,17) 168.9684 -DE/DX = 0.0 ! ! D199 D(11,12,13,21) -34.3605 -DE/DX = 0.0 ! ! D200 D(16,12,13,1) -107.5338 -DE/DX = 0.0 ! ! D201 D(16,12,13,17) -1.3398 -DE/DX = 0.0 ! ! D202 D(16,12,13,21) 155.3314 -DE/DX = 0.0 ! ! D203 D(1,13,21,18) -89.8109 -DE/DX = 0.0 ! ! D204 D(1,13,21,22) 34.1445 -DE/DX = 0.0 ! ! D205 D(1,13,21,23) 149.4889 -DE/DX = 0.0 ! ! D206 D(3,13,21,18) -71.1506 -DE/DX = 0.0 ! ! D207 D(3,13,21,22) 52.8048 -DE/DX = 0.0 ! ! D208 D(3,13,21,23) 168.1492 -DE/DX = 0.0 ! ! D209 D(12,13,21,18) 32.8793 -DE/DX = 0.0 ! ! D210 D(12,13,21,22) 156.8347 -DE/DX = 0.0 ! ! D211 D(12,13,21,23) -87.8209 -DE/DX = 0.0 ! ! D212 D(17,13,21,18) -169.4075 -DE/DX = 0.0 ! ! D213 D(17,13,21,22) -45.4521 -DE/DX = 0.0 ! ! D214 D(17,13,21,23) 69.8923 -DE/DX = 0.0 ! ! D215 D(5,18,20,4) 2.1297 -DE/DX = 0.0 ! ! D216 D(5,18,20,7) -19.4261 -DE/DX = 0.0 ! ! D217 D(5,18,20,9) 34.2937 -DE/DX = 0.0 ! ! D218 D(10,18,20,4) 42.4411 -DE/DX = 0.0 ! ! D219 D(10,18,20,7) 20.8853 -DE/DX = 0.0 ! ! D220 D(10,18,20,9) 74.6051 -DE/DX = 0.0 ! ! D221 D(19,18,20,4) 158.4333 -DE/DX = 0.0 ! ! D222 D(19,18,20,7) 136.8775 -DE/DX = 0.0 ! ! D223 D(19,18,20,9) -169.4027 -DE/DX = 0.0 ! ! D224 D(21,18,20,4) -83.5097 -DE/DX = 0.0 ! ! D225 D(21,18,20,7) -105.0654 -DE/DX = 0.0 ! ! D226 D(21,18,20,9) -51.3456 -DE/DX = 0.0 ! ! D227 D(5,18,21,2) 0.0008 -DE/DX = 0.0 ! ! D228 D(5,18,21,13) 43.5944 -DE/DX = 0.0 ! ! D229 D(5,18,21,22) -80.4807 -DE/DX = 0.0 ! ! D230 D(5,18,21,23) 163.2511 -DE/DX = 0.0 ! ! D231 D(10,18,21,2) -43.5922 -DE/DX = 0.0 ! ! D232 D(10,18,21,13) 0.0013 -DE/DX = 0.0 ! ! D233 D(10,18,21,22) -124.0737 -DE/DX = 0.0 ! ! D234 D(10,18,21,23) 119.6581 -DE/DX = 0.0 ! ! D235 D(19,18,21,2) -163.2487 -DE/DX = 0.0 ! ! D236 D(19,18,21,13) -119.6552 -DE/DX = 0.0 ! ! D237 D(19,18,21,22) 116.2698 -DE/DX = 0.0 ! ! D238 D(19,18,21,23) 0.0016 -DE/DX = 0.0 ! ! D239 D(20,18,21,2) 80.4827 -DE/DX = 0.0 ! ! D240 D(20,18,21,13) 124.0763 -DE/DX = 0.0 ! ! D241 D(20,18,21,22) 0.0012 -DE/DX = 0.0 ! ! D242 D(20,18,21,23) -116.267 -DE/DX = 0.0 ! ! D243 D(2,21,22,1) -2.1271 -DE/DX = 0.0 ! ! D244 D(2,21,22,8) 19.4303 -DE/DX = 0.0 ! ! D245 D(2,21,22,9) -34.2926 -DE/DX = 0.0 ! ! D246 D(13,21,22,1) -42.4373 -DE/DX = 0.0 ! ! D247 D(13,21,22,8) -20.8799 -DE/DX = 0.0 ! ! D248 D(13,21,22,9) -74.6028 -DE/DX = 0.0 ! ! D249 D(18,21,22,1) 83.5136 -DE/DX = 0.0 ! ! D250 D(18,21,22,8) 105.071 -DE/DX = 0.0 ! ! D251 D(18,21,22,9) 51.3481 -DE/DX = 0.0 ! ! D252 D(23,21,22,1) -158.4293 -DE/DX = 0.0 ! ! D253 D(23,21,22,8) -136.8718 -DE/DX = 0.0 ! ! D254 D(23,21,22,9) 169.4053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427013 -1.139870 -0.237190 2 6 0 -0.294559 -0.705127 -1.099320 3 1 0 0.063086 -1.347047 -1.907875 4 6 0 -1.426966 1.139768 -0.237202 5 6 0 -0.294533 0.704971 -1.099332 6 1 0 0.063130 1.346865 -1.907898 7 8 0 -1.887570 2.218739 0.099492 8 8 0 -1.887663 -2.218822 0.099510 9 8 0 -2.078809 -0.000035 0.275647 10 6 0 1.368966 1.355397 0.133639 11 6 0 2.304405 0.698239 -0.664706 12 6 0 2.304363 -0.698520 -0.664666 13 6 0 1.368876 -1.355578 0.133706 14 1 0 1.210102 2.441230 0.030252 15 1 0 2.912333 1.254492 -1.392634 16 1 0 2.912266 -1.254851 -1.392556 17 1 0 1.209951 -2.441408 0.030379 18 6 0 0.965038 0.760998 1.438607 19 1 0 1.692540 1.130539 2.214770 20 1 0 -0.045522 1.145958 1.745191 21 6 0 0.964971 -0.761084 1.438638 22 1 0 -0.045631 -1.145937 1.745217 23 1 0 1.692417 -1.130663 2.214835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 H 2.248222 1.092581 0.000000 4 C 2.279638 2.330070 3.345990 0.000000 5 C 2.330072 1.410098 2.234370 1.488194 0.000000 6 H 3.345989 2.234371 2.693912 2.248221 1.092580 7 O 3.406718 3.538902 4.533146 1.220532 2.503286 8 O 1.220534 2.503287 2.931724 3.406720 3.538905 9 O 1.409633 2.360347 3.342144 1.409633 2.360348 10 C 3.765816 2.921174 3.629918 2.828649 2.170369 11 C 4.181494 2.985454 3.279051 3.781644 2.635038 12 C 3.781626 2.635026 2.643763 4.181488 2.985462 13 C 2.828620 2.170358 2.423472 3.765774 2.921160 14 H 4.455354 3.665992 4.407156 2.952873 2.560172 15 H 5.089002 3.769655 3.892517 4.491960 3.266801 16 H 4.491929 3.266788 2.896874 5.089005 3.769673 17 H 2.952824 2.560164 2.503948 4.455306 3.665981 18 C 3.484753 3.190169 4.056638 2.945078 2.833865 19 H 4.571485 4.278016 5.078361 3.967817 3.887523 20 H 3.326163 3.402907 4.423998 2.416259 2.889254 21 C 2.945075 2.833863 3.515096 3.484687 3.190135 22 H 2.416235 2.889233 3.660238 3.326036 3.402833 23 H 3.967790 3.887515 4.438275 4.571421 4.277993 6 7 8 9 10 6 H 0.000000 7 O 2.931725 0.000000 8 O 4.533145 4.437561 0.000000 9 O 3.342142 2.233956 2.233960 0.000000 10 C 2.423460 3.369207 4.835477 3.707360 0.000000 11 C 2.643777 4.524221 5.163981 4.537005 1.394366 12 C 3.279078 5.163975 4.524198 4.536989 2.393916 13 C 3.629920 4.835427 3.369185 3.707315 2.710974 14 H 2.503918 3.106423 5.596162 4.103282 1.102253 15 H 2.896893 5.118133 6.109858 5.410037 2.172941 16 H 3.892567 6.109866 5.118087 5.410018 3.394766 17 H 4.407168 5.596104 3.106370 4.103219 3.801536 18 C 3.515078 3.472119 4.337097 3.346140 1.489768 19 H 4.438262 4.298344 5.339512 4.388789 2.118104 20 H 3.660223 2.693014 4.174145 2.758100 2.154470 21 C 4.056609 4.337009 3.472144 3.346094 2.519072 22 H 4.423928 4.173990 2.693050 2.757996 3.294683 23 H 5.078352 5.339427 4.298332 4.388726 3.258296 11 12 13 14 15 11 C 0.000000 12 C 1.396759 0.000000 13 C 2.393917 1.394367 0.000000 14 H 2.172207 3.396814 3.801534 0.000000 15 H 1.099488 2.171133 3.394766 2.516057 0.000000 16 H 2.171133 1.099488 2.172941 4.310772 2.509343 17 H 3.396816 2.172208 1.102253 4.882638 4.310771 18 C 2.494347 2.889245 2.519076 2.206060 3.471515 19 H 2.975339 3.465679 3.258275 2.592832 3.810069 20 H 3.395617 3.838160 3.294706 2.489044 4.313541 21 C 2.889250 2.494349 1.489768 3.506915 3.983826 22 H 3.838148 3.395613 2.154471 4.169621 4.935354 23 H 3.465714 2.975358 2.118104 4.214671 4.493439 16 17 18 19 20 16 H 0.000000 17 H 2.516056 0.000000 18 C 3.983820 3.506921 0.000000 19 H 4.493397 4.214648 1.126165 0.000000 20 H 4.935367 4.169651 1.124020 1.800445 0.000000 21 C 3.471516 2.206060 1.522082 2.170247 2.179881 22 H 4.313540 2.489056 2.179877 2.902423 2.291895 23 H 3.810082 2.592812 2.170252 2.261202 2.902413 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126165 1.800440 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 -1.425085 -1.139806 -0.238430 2 6 0 -0.292075 -0.705058 -1.099827 3 1 0 0.066095 -1.346977 -1.908151 4 6 0 -1.425046 1.139832 -0.238442 5 6 0 -0.292055 0.705039 -1.099840 6 1 0 0.066128 1.346935 -1.908175 7 8 0 -1.885872 2.218802 0.097954 8 8 0 -1.885948 -2.218759 0.097973 9 8 0 -2.077217 0.000028 0.273986 10 6 0 1.370644 1.355472 0.134207 11 6 0 2.306602 0.698318 -0.663533 12 6 0 2.306565 -0.698441 -0.663493 13 6 0 1.370565 -1.355502 0.134275 14 1 0 1.211842 2.441305 0.030716 15 1 0 2.914998 1.254573 -1.391068 16 1 0 2.914940 -1.254770 -1.390989 17 1 0 1.211710 -2.441333 0.030845 18 6 0 0.965875 0.761072 1.438913 19 1 0 1.692873 1.130616 2.215547 20 1 0 -0.044885 1.146028 1.744844 21 6 0 0.965814 -0.761009 1.438945 22 1 0 -0.044985 -1.145866 1.744870 23 1 0 1.692759 -1.130586 2.215612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200762 0.8808779 0.6754295 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205187 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205192 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263258 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264538 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080708 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148969 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 4.080710 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.897098 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151515 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892505 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897098 Mulliken atomic charges: 1 1 C 0.322703 2 C -0.205187 3 H 0.170620 4 C 0.322703 5 C -0.205192 6 H 0.170620 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C -0.080708 11 C -0.148969 12 C -0.148966 13 C -0.080710 14 H 0.138111 15 H 0.140076 16 H 0.140076 17 H 0.138112 18 C -0.151514 19 H 0.102902 20 H 0.107496 21 C -0.151515 22 H 0.107495 23 H 0.102902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322703 2 C -0.034567 4 C 0.322703 5 C -0.034572 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C 0.057403 11 C -0.008892 12 C -0.008890 13 C 0.057402 18 C 0.058883 21 C 0.058882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2719 Y= -0.0001 Z= -1.7787 Tot= 5.5639 N-N= 4.705617121773D+02 E-N=-8.432747995965D+02 KE=-4.715053044669D+01 1|1|UNPC-CHWS-272|FTS|RAM1|ZDO|C10H10O3|SJN09|15-Dec-2011|0||# opt=(ca lcfc,ts,modredundant) freq am1 geom=connectivity||Title Card Required| |0,1|C,-1.427012807,-1.1398702077,-0.23719048|C,-0.2945586632,-0.70512 69502,-1.0993196173|H,0.0630859073,-1.3470467726,-1.9078749276|C,-1.42 69657399,1.1397675603,-0.2372023128|C,-0.2945328406,0.7049706736,-1.09 93319373|H,0.0631299396,1.3468652836,-1.9078982419|O,-1.8875698304,2.2 187393071,0.0994922987|O,-1.8876628605,-2.2188219591,0.0995099595|O,-2 .078809341,-0.0000347238,0.2756470932|C,1.3689661099,1.3553966727,0.13 36393248|C,2.3044050021,0.698238882,-0.6647060143|C,2.3043633126,-0.69 85197022,-0.6646659774|C,1.3688764411,-1.3555776904,0.1337062692|H,1.2 101016054,2.4412299229,0.0302517093|H,2.912333358,1.2544918038,-1.3926 338836|H,2.9122656138,-1.2548512098,-1.3925556033|H,1.2099508172,-2.44 14080924,0.0303789604|C,0.9650384184,0.7609978681,1.4386067193|H,1.692 5397668,1.1305386218,2.2147700159|H,-0.045522405,1.1459578008,1.745190 8976|C,0.9649712574,-0.7610838359,1.4386383886|H,-0.0456307889,-1.1459 368756,1.7452170148|H,1.6924168068,-1.130663187,2.2148354144||Version= IA32W-G09RevB.01|State=1-A|HF=-0.0504199|RMSD=5.039e-009|RMSF=5.509e-0 06|Dipole=2.0736753,-0.0000409,-0.7011347|PG=C01 [X(C10H10O3)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 15:18:16 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\maleic\TS_optim2_unfrozen.chk Charge = 0 Multiplicity = 1 C,0,-1.427012807,-1.1398702077,-0.23719048 C,0,-0.2945586632,-0.7051269502,-1.0993196173 H,0,0.0630859073,-1.3470467726,-1.9078749276 C,0,-1.4269657399,1.1397675603,-0.2372023128 C,0,-0.2945328406,0.7049706736,-1.0993319373 H,0,0.0631299396,1.3468652836,-1.9078982419 O,0,-1.8875698304,2.2187393071,0.0994922987 O,0,-1.8876628605,-2.2188219591,0.0995099595 O,0,-2.078809341,-0.0000347238,0.2756470932 C,0,1.3689661099,1.3553966727,0.1336393248 C,0,2.3044050021,0.698238882,-0.6647060143 C,0,2.3043633126,-0.6985197022,-0.6646659774 C,0,1.3688764411,-1.3555776904,0.1337062692 H,0,1.2101016054,2.4412299229,0.0302517093 H,0,2.912333358,1.2544918038,-1.3926338836 H,0,2.9122656138,-1.2548512098,-1.3925556033 H,0,1.2099508172,-2.4414080924,0.0303789604 C,0,0.9650384184,0.7609978681,1.4386067193 H,0,1.6925397668,1.1305386218,2.2147700159 H,0,-0.045522405,1.1459578008,1.7451908976 C,0,0.9649712574,-0.7610838359,1.4386383886 H,0,-0.0456307889,-1.1459368756,1.7452170148 H,0,1.6924168068,-1.130663187,2.2148354144 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(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4096 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.8286 calculate D2E/DX2 analytically ! ! R5 R(1,22) 2.4162 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4101 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.635 calculate D2E/DX2 analytically ! ! R9 R(2,13) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.5602 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.8339 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.6438 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.4235 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.4882 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.2205 calculate D2E/DX2 analytically ! ! R16 R(4,9) 1.4096 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.8286 calculate D2E/DX2 analytically ! ! R18 R(4,20) 2.4163 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.1704 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.635 calculate D2E/DX2 analytically ! ! R22 R(5,14) 2.5602 calculate D2E/DX2 analytically ! ! R23 R(5,18) 2.8339 calculate D2E/DX2 analytically ! ! R24 R(6,10) 2.4235 calculate D2E/DX2 analytically ! ! R25 R(6,11) 2.6438 calculate D2E/DX2 analytically ! ! R26 R(7,20) 2.693 calculate D2E/DX2 analytically ! ! R27 R(8,22) 2.693 calculate D2E/DX2 analytically ! ! R28 R(9,20) 2.7581 calculate D2E/DX2 analytically ! ! R29 R(9,22) 2.758 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.1023 calculate D2E/DX2 analytically ! ! R32 R(10,18) 1.4898 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R34 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R36 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! R37 R(13,17) 1.1023 calculate D2E/DX2 analytically ! ! R38 R(13,21) 1.4898 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R40 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R41 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R42 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R43 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 134.8498 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.0505 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 92.349 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 116.0995 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 105.6324 calculate D2E/DX2 analytically ! ! A6 A(9,1,13) 118.099 calculate D2E/DX2 analytically ! ! A7 A(13,1,22) 47.7115 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 120.4093 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 106.9865 calculate D2E/DX2 analytically ! ! A10 A(1,2,12) 130.9732 calculate D2E/DX2 analytically ! ! A11 A(1,2,17) 89.6241 calculate D2E/DX2 analytically ! ! A12 A(1,2,21) 79.2586 calculate D2E/DX2 analytically ! ! A13 A(3,2,5) 125.9808 calculate D2E/DX2 analytically ! ! A14 A(3,2,17) 74.6765 calculate D2E/DX2 analytically ! ! A15 A(3,2,21) 120.3764 calculate D2E/DX2 analytically ! ! A16 A(5,2,12) 89.8554 calculate D2E/DX2 analytically ! ! A17 A(5,2,13) 107.4389 calculate D2E/DX2 analytically ! ! A18 A(5,2,17) 132.7019 calculate D2E/DX2 analytically ! ! A19 A(5,2,21) 91.1314 calculate D2E/DX2 analytically ! ! A20 A(12,2,17) 49.4059 calculate D2E/DX2 analytically ! ! A21 A(12,2,21) 54.1231 calculate D2E/DX2 analytically ! ! A22 A(17,2,21) 47.9509 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 134.8499 calculate D2E/DX2 analytically ! ! A24 A(5,4,9) 109.0506 calculate D2E/DX2 analytically ! ! A25 A(5,4,20) 92.349 calculate D2E/DX2 analytically ! ! A26 A(7,4,9) 116.0994 calculate D2E/DX2 analytically ! ! A27 A(7,4,10) 105.6321 calculate D2E/DX2 analytically ! ! A28 A(9,4,10) 118.1001 calculate D2E/DX2 analytically ! ! A29 A(10,4,20) 47.7109 calculate D2E/DX2 analytically ! ! A30 A(2,5,4) 106.9864 calculate D2E/DX2 analytically ! ! A31 A(2,5,6) 125.9809 calculate D2E/DX2 analytically ! ! A32 A(2,5,10) 107.4392 calculate D2E/DX2 analytically ! ! A33 A(2,5,11) 89.8546 calculate D2E/DX2 analytically ! ! A34 A(2,5,14) 132.7022 calculate D2E/DX2 analytically ! ! A35 A(2,5,18) 91.1329 calculate D2E/DX2 analytically ! ! A36 A(4,5,6) 120.4093 calculate D2E/DX2 analytically ! ! A37 A(4,5,11) 130.9738 calculate D2E/DX2 analytically ! ! A38 A(4,5,14) 89.626 calculate D2E/DX2 analytically ! ! A39 A(4,5,18) 79.2586 calculate D2E/DX2 analytically ! ! A40 A(6,5,14) 74.6745 calculate D2E/DX2 analytically ! ! A41 A(6,5,18) 120.375 calculate D2E/DX2 analytically ! ! A42 A(11,5,14) 49.4057 calculate D2E/DX2 analytically ! ! A43 A(11,5,18) 54.1229 calculate D2E/DX2 analytically ! ! A44 A(14,5,18) 47.9509 calculate D2E/DX2 analytically ! ! A45 A(1,9,4) 107.9173 calculate D2E/DX2 analytically ! ! A46 A(1,9,20) 100.8911 calculate D2E/DX2 analytically ! ! A47 A(4,9,22) 100.8895 calculate D2E/DX2 analytically ! ! A48 A(20,9,22) 49.1006 calculate D2E/DX2 analytically ! ! A49 A(4,10,6) 49.961 calculate D2E/DX2 analytically ! ! A50 A(4,10,11) 123.5127 calculate D2E/DX2 analytically ! ! A51 A(4,10,14) 85.4309 calculate D2E/DX2 analytically ! ! A52 A(4,10,18) 79.422 calculate D2E/DX2 analytically ! ! A53 A(6,10,14) 81.1872 calculate D2E/DX2 analytically ! ! A54 A(6,10,18) 126.186 calculate D2E/DX2 analytically ! ! A55 A(11,10,14) 120.4816 calculate D2E/DX2 analytically ! ! A56 A(11,10,18) 119.695 calculate D2E/DX2 analytically ! ! A57 A(14,10,18) 115.8571 calculate D2E/DX2 analytically ! ! A58 A(5,11,12) 90.145 calculate D2E/DX2 analytically ! ! A59 A(5,11,15) 115.7758 calculate D2E/DX2 analytically ! ! A60 A(6,11,12) 104.2013 calculate D2E/DX2 analytically ! ! A61 A(6,11,15) 91.908 calculate D2E/DX2 analytically ! ! A62 A(10,11,12) 118.116 calculate D2E/DX2 analytically ! ! A63 A(10,11,15) 120.768 calculate D2E/DX2 analytically ! ! A64 A(12,11,15) 120.3948 calculate D2E/DX2 analytically ! ! A65 A(2,12,11) 90.1451 calculate D2E/DX2 analytically ! ! A66 A(2,12,16) 115.7757 calculate D2E/DX2 analytically ! ! A67 A(3,12,11) 104.2005 calculate D2E/DX2 analytically ! ! A68 A(3,12,16) 91.9076 calculate D2E/DX2 analytically ! ! A69 A(11,12,13) 118.1161 calculate D2E/DX2 analytically ! ! A70 A(11,12,16) 120.3948 calculate D2E/DX2 analytically ! ! A71 A(13,12,16) 120.7679 calculate D2E/DX2 analytically ! ! A72 A(1,13,3) 49.9614 calculate D2E/DX2 analytically ! ! A73 A(1,13,12) 123.5132 calculate D2E/DX2 analytically ! ! A74 A(1,13,17) 85.4296 calculate D2E/DX2 analytically ! ! A75 A(1,13,21) 79.4229 calculate D2E/DX2 analytically ! ! A76 A(3,13,17) 81.1882 calculate D2E/DX2 analytically ! ! A77 A(3,13,21) 126.1864 calculate D2E/DX2 analytically ! ! A78 A(12,13,17) 120.4816 calculate D2E/DX2 analytically ! ! A79 A(12,13,21) 119.6951 calculate D2E/DX2 analytically ! ! A80 A(17,13,21) 115.857 calculate D2E/DX2 analytically ! ! A81 A(5,18,19) 155.6236 calculate D2E/DX2 analytically ! ! A82 A(5,18,20) 81.4565 calculate D2E/DX2 analytically ! ! A83 A(5,18,21) 88.8671 calculate D2E/DX2 analytically ! ! A84 A(10,18,19) 107.3158 calculate D2E/DX2 analytically ! ! A85 A(10,18,20) 110.2454 calculate D2E/DX2 analytically ! ! A86 A(10,18,21) 113.5168 calculate D2E/DX2 analytically ! ! A87 A(19,18,20) 106.2854 calculate D2E/DX2 analytically ! ! A88 A(19,18,21) 109.1568 calculate D2E/DX2 analytically ! ! A89 A(20,18,21) 110.0256 calculate D2E/DX2 analytically ! ! A90 A(4,20,18) 106.8196 calculate D2E/DX2 analytically ! ! A91 A(7,20,9) 48.3684 calculate D2E/DX2 analytically ! ! A92 A(7,20,18) 125.7829 calculate D2E/DX2 analytically ! ! A93 A(9,20,18) 112.0343 calculate D2E/DX2 analytically ! ! A94 A(2,21,18) 88.8686 calculate D2E/DX2 analytically ! ! A95 A(2,21,22) 81.4555 calculate D2E/DX2 analytically ! ! A96 A(2,21,23) 155.6227 calculate D2E/DX2 analytically ! ! A97 A(13,21,18) 113.517 calculate D2E/DX2 analytically ! ! A98 A(13,21,22) 110.2455 calculate D2E/DX2 analytically ! ! A99 A(13,21,23) 107.3157 calculate D2E/DX2 analytically ! ! A100 A(18,21,22) 110.0253 calculate D2E/DX2 analytically ! ! A101 A(18,21,23) 109.1572 calculate D2E/DX2 analytically ! ! A102 A(22,21,23) 106.285 calculate D2E/DX2 analytically ! ! A103 A(1,22,21) 106.8209 calculate D2E/DX2 analytically ! ! A104 A(8,22,9) 48.3692 calculate D2E/DX2 analytically ! ! A105 A(8,22,21) 125.7822 calculate D2E/DX2 analytically ! ! A106 A(9,22,21) 112.0378 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 26.1892 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,5) 179.2632 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,12) -75.56 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,17) -45.7347 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,21) -92.8534 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,3) -153.6428 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,5) -0.5687 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,12) 104.608 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,17) 134.4333 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,21) 87.3146 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,3) 117.4936 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,5) -89.4324 calculate D2E/DX2 analytically ! ! D13 D(22,1,2,12) 15.7444 calculate D2E/DX2 analytically ! ! D14 D(22,1,2,17) 45.5697 calculate D2E/DX2 analytically ! ! D15 D(22,1,2,21) -1.5491 calculate D2E/DX2 analytically ! ! D16 D(2,1,9,4) 0.9241 calculate D2E/DX2 analytically ! ! D17 D(2,1,9,20) -62.0277 calculate D2E/DX2 analytically ! ! D18 D(8,1,9,4) -178.9433 calculate D2E/DX2 analytically ! ! D19 D(8,1,9,20) 118.105 calculate D2E/DX2 analytically ! ! D20 D(13,1,9,4) 54.0638 calculate D2E/DX2 analytically ! ! D21 D(13,1,9,20) -8.888 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,3) 106.1837 calculate D2E/DX2 analytically ! ! D23 D(8,1,13,12) 147.7357 calculate D2E/DX2 analytically ! ! D24 D(8,1,13,17) 23.859 calculate D2E/DX2 analytically ! ! D25 D(8,1,13,21) -93.5285 calculate D2E/DX2 analytically ! ! D26 D(9,1,13,3) -121.9596 calculate D2E/DX2 analytically ! ! D27 D(9,1,13,12) -80.4076 calculate D2E/DX2 analytically ! ! D28 D(9,1,13,17) 155.7157 calculate D2E/DX2 analytically ! ! D29 D(9,1,13,21) 38.3281 calculate D2E/DX2 analytically ! ! D30 D(22,1,13,3) -179.6263 calculate D2E/DX2 analytically ! ! D31 D(22,1,13,12) -138.0743 calculate D2E/DX2 analytically ! ! D32 D(22,1,13,17) 98.0489 calculate D2E/DX2 analytically ! ! D33 D(22,1,13,21) -19.3386 calculate D2E/DX2 analytically ! ! D34 D(2,1,22,21) 4.0113 calculate D2E/DX2 analytically ! ! D35 D(13,1,22,21) 26.7907 calculate D2E/DX2 analytically ! ! D36 D(1,2,5,4) 0.0004 calculate D2E/DX2 analytically ! ! D37 D(1,2,5,6) -151.1431 calculate D2E/DX2 analytically ! ! D38 D(1,2,5,10) 106.1723 calculate D2E/DX2 analytically ! ! D39 D(1,2,5,11) 133.2243 calculate D2E/DX2 analytically ! ! D40 D(1,2,5,14) 105.8203 calculate D2E/DX2 analytically ! ! D41 D(1,2,5,18) 79.1132 calculate D2E/DX2 analytically ! ! D42 D(3,2,5,4) 151.1438 calculate D2E/DX2 analytically ! ! D43 D(3,2,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D44 D(3,2,5,10) -102.6843 calculate D2E/DX2 analytically ! ! D45 D(3,2,5,11) -75.6323 calculate D2E/DX2 analytically ! ! D46 D(3,2,5,14) -103.0363 calculate D2E/DX2 analytically ! ! D47 D(3,2,5,18) -129.7434 calculate D2E/DX2 analytically ! ! D48 D(12,2,5,4) -133.2233 calculate D2E/DX2 analytically ! ! D49 D(12,2,5,6) 75.6332 calculate D2E/DX2 analytically ! ! D50 D(12,2,5,10) -27.0514 calculate D2E/DX2 analytically ! ! D51 D(12,2,5,11) 0.0007 calculate D2E/DX2 analytically ! ! D52 D(12,2,5,14) -27.4033 calculate D2E/DX2 analytically ! ! D53 D(12,2,5,18) -54.1105 calculate D2E/DX2 analytically ! ! D54 D(13,2,5,4) -106.1703 calculate D2E/DX2 analytically ! ! D55 D(13,2,5,6) 102.6862 calculate D2E/DX2 analytically ! ! D56 D(13,2,5,10) 0.0016 calculate D2E/DX2 analytically ! ! D57 D(13,2,5,11) 27.0536 calculate D2E/DX2 analytically ! ! D58 D(13,2,5,14) -0.3504 calculate D2E/DX2 analytically ! ! D59 D(13,2,5,18) -27.0575 calculate D2E/DX2 analytically ! ! D60 D(17,2,5,4) -105.8168 calculate D2E/DX2 analytically ! ! D61 D(17,2,5,6) 103.0398 calculate D2E/DX2 analytically ! ! D62 D(17,2,5,10) 0.3552 calculate D2E/DX2 analytically ! ! D63 D(17,2,5,11) 27.4072 calculate D2E/DX2 analytically ! ! D64 D(17,2,5,14) 0.0032 calculate D2E/DX2 analytically ! ! D65 D(17,2,5,18) -26.7039 calculate D2E/DX2 analytically ! ! D66 D(21,2,5,4) -79.1119 calculate D2E/DX2 analytically ! ! D67 D(21,2,5,6) 129.7446 calculate D2E/DX2 analytically ! ! D68 D(21,2,5,10) 27.06 calculate D2E/DX2 analytically ! ! D69 D(21,2,5,11) 54.112 calculate D2E/DX2 analytically ! ! D70 D(21,2,5,14) 26.708 calculate D2E/DX2 analytically ! ! D71 D(21,2,5,18) 0.0009 calculate D2E/DX2 analytically ! ! D72 D(1,2,12,11) -112.6295 calculate D2E/DX2 analytically ! ! D73 D(1,2,12,16) 123.1012 calculate D2E/DX2 analytically ! ! D74 D(5,2,12,11) -0.0012 calculate D2E/DX2 analytically ! ! D75 D(5,2,12,16) -124.2706 calculate D2E/DX2 analytically ! ! D76 D(17,2,12,11) -153.5471 calculate D2E/DX2 analytically ! ! D77 D(17,2,12,16) 82.1836 calculate D2E/DX2 analytically ! ! D78 D(21,2,12,11) -91.5022 calculate D2E/DX2 analytically ! ! D79 D(21,2,12,16) 144.2284 calculate D2E/DX2 analytically ! ! D80 D(1,2,21,18) -107.0794 calculate D2E/DX2 analytically ! ! D81 D(1,2,21,22) 3.366 calculate D2E/DX2 analytically ! ! D82 D(1,2,21,23) 114.1875 calculate D2E/DX2 analytically ! ! D83 D(3,2,21,18) 133.8433 calculate D2E/DX2 analytically ! ! D84 D(3,2,21,22) -115.7113 calculate D2E/DX2 analytically ! ! D85 D(3,2,21,23) -4.8898 calculate D2E/DX2 analytically ! ! D86 D(5,2,21,18) -0.0016 calculate D2E/DX2 analytically ! ! D87 D(5,2,21,22) 110.4437 calculate D2E/DX2 analytically ! ! D88 D(5,2,21,23) -138.7348 calculate D2E/DX2 analytically ! ! D89 D(12,2,21,18) 89.0014 calculate D2E/DX2 analytically ! ! D90 D(12,2,21,22) -160.5533 calculate D2E/DX2 analytically ! ! D91 D(12,2,21,23) -49.7318 calculate D2E/DX2 analytically ! ! D92 D(17,2,21,18) 153.5913 calculate D2E/DX2 analytically ! ! D93 D(17,2,21,22) -95.9634 calculate D2E/DX2 analytically ! ! D94 D(17,2,21,23) 14.8581 calculate D2E/DX2 analytically ! ! D95 D(2,3,12,13) 59.156 calculate D2E/DX2 analytically ! ! D96 D(7,4,5,2) -179.2639 calculate D2E/DX2 analytically ! ! D97 D(7,4,5,6) -26.1897 calculate D2E/DX2 analytically ! ! D98 D(7,4,5,11) 75.5603 calculate D2E/DX2 analytically ! ! D99 D(7,4,5,14) 45.733 calculate D2E/DX2 analytically ! ! D100 D(7,4,5,18) 92.8512 calculate D2E/DX2 analytically ! ! D101 D(9,4,5,2) 0.5681 calculate D2E/DX2 analytically ! ! D102 D(9,4,5,6) 153.6423 calculate D2E/DX2 analytically ! ! D103 D(9,4,5,11) -104.6078 calculate D2E/DX2 analytically ! ! D104 D(9,4,5,14) -134.435 calculate D2E/DX2 analytically ! ! D105 D(9,4,5,18) -87.3169 calculate D2E/DX2 analytically ! ! D106 D(20,4,5,2) 89.4359 calculate D2E/DX2 analytically ! ! D107 D(20,4,5,6) -117.49 calculate D2E/DX2 analytically ! ! D108 D(20,4,5,11) -15.74 calculate D2E/DX2 analytically ! ! D109 D(20,4,5,14) -45.5672 calculate D2E/DX2 analytically ! ! D110 D(20,4,5,18) 1.5509 calculate D2E/DX2 analytically ! ! D111 D(5,4,9,1) -0.9238 calculate D2E/DX2 analytically ! ! D112 D(5,4,9,22) 62.0303 calculate D2E/DX2 analytically ! ! D113 D(7,4,9,1) 178.9435 calculate D2E/DX2 analytically ! ! D114 D(7,4,9,22) -118.1023 calculate D2E/DX2 analytically ! ! D115 D(10,4,9,1) -54.063 calculate D2E/DX2 analytically ! ! D116 D(10,4,9,22) 8.8912 calculate D2E/DX2 analytically ! ! D117 D(7,4,10,6) -106.184 calculate D2E/DX2 analytically ! ! D118 D(7,4,10,11) -147.7391 calculate D2E/DX2 analytically ! ! D119 D(7,4,10,14) -23.8617 calculate D2E/DX2 analytically ! ! D120 D(7,4,10,18) 93.5259 calculate D2E/DX2 analytically ! ! D121 D(9,4,10,6) 121.9589 calculate D2E/DX2 analytically ! ! D122 D(9,4,10,11) 80.4038 calculate D2E/DX2 analytically ! ! D123 D(9,4,10,14) -155.7188 calculate D2E/DX2 analytically ! ! D124 D(9,4,10,18) -38.3313 calculate D2E/DX2 analytically ! ! D125 D(20,4,10,6) 179.6304 calculate D2E/DX2 analytically ! ! D126 D(20,4,10,11) 138.0753 calculate D2E/DX2 analytically ! ! D127 D(20,4,10,14) -98.0473 calculate D2E/DX2 analytically ! ! D128 D(20,4,10,18) 19.3402 calculate D2E/DX2 analytically ! ! D129 D(5,4,20,18) -4.0161 calculate D2E/DX2 analytically ! ! D130 D(10,4,20,18) -26.7927 calculate D2E/DX2 analytically ! ! D131 D(2,5,11,12) -0.0012 calculate D2E/DX2 analytically ! ! D132 D(2,5,11,15) 124.268 calculate D2E/DX2 analytically ! ! D133 D(4,5,11,12) 112.6263 calculate D2E/DX2 analytically ! ! D134 D(4,5,11,15) -123.1044 calculate D2E/DX2 analytically ! ! D135 D(14,5,11,12) 153.5471 calculate D2E/DX2 analytically ! ! D136 D(14,5,11,15) -82.1837 calculate D2E/DX2 analytically ! ! D137 D(18,5,11,12) 91.5022 calculate D2E/DX2 analytically ! ! D138 D(18,5,11,15) -144.2286 calculate D2E/DX2 analytically ! ! D139 D(2,5,18,19) 138.7274 calculate D2E/DX2 analytically ! ! D140 D(2,5,18,20) -110.4474 calculate D2E/DX2 analytically ! ! D141 D(2,5,18,21) -0.0016 calculate D2E/DX2 analytically ! ! D142 D(4,5,18,19) -114.1953 calculate D2E/DX2 analytically ! ! D143 D(4,5,18,20) -3.3701 calculate D2E/DX2 analytically ! ! D144 D(4,5,18,21) 107.0757 calculate D2E/DX2 analytically ! ! D145 D(6,5,18,19) 4.8819 calculate D2E/DX2 analytically ! ! D146 D(6,5,18,20) 115.7071 calculate D2E/DX2 analytically ! ! D147 D(6,5,18,21) -133.8471 calculate D2E/DX2 analytically ! ! D148 D(11,5,18,19) 49.7264 calculate D2E/DX2 analytically ! ! D149 D(11,5,18,20) 160.5516 calculate D2E/DX2 analytically ! ! D150 D(11,5,18,21) -89.0026 calculate D2E/DX2 analytically ! ! D151 D(14,5,18,19) -14.8633 calculate D2E/DX2 analytically ! ! D152 D(14,5,18,20) 95.9619 calculate D2E/DX2 analytically ! ! D153 D(14,5,18,21) -153.5923 calculate D2E/DX2 analytically ! ! D154 D(5,6,10,11) 110.5463 calculate D2E/DX2 analytically ! ! D155 D(1,9,20,7) 137.552 calculate D2E/DX2 analytically ! ! D156 D(1,9,20,18) 18.5911 calculate D2E/DX2 analytically ! ! D157 D(22,9,20,7) 172.7302 calculate D2E/DX2 analytically ! ! D158 D(22,9,20,18) 53.7693 calculate D2E/DX2 analytically ! ! D159 D(4,9,22,8) -137.552 calculate D2E/DX2 analytically ! ! D160 D(4,9,22,21) -18.5949 calculate D2E/DX2 analytically ! ! D161 D(20,9,22,8) -172.7276 calculate D2E/DX2 analytically ! ! D162 D(20,9,22,21) -53.7705 calculate D2E/DX2 analytically ! ! D163 D(4,10,11,12) -62.7729 calculate D2E/DX2 analytically ! ! D164 D(4,10,11,15) 107.5353 calculate D2E/DX2 analytically ! ! D165 D(14,10,11,12) -168.9683 calculate D2E/DX2 analytically ! ! D166 D(14,10,11,15) 1.3399 calculate D2E/DX2 analytically ! ! D167 D(18,10,11,12) 34.3603 calculate D2E/DX2 analytically ! ! D168 D(18,10,11,15) -155.3315 calculate D2E/DX2 analytically ! ! D169 D(4,10,18,19) -149.4924 calculate D2E/DX2 analytically ! ! D170 D(4,10,18,20) -34.1476 calculate D2E/DX2 analytically ! ! D171 D(4,10,18,21) 89.8079 calculate D2E/DX2 analytically ! ! D172 D(6,10,18,19) -168.1503 calculate D2E/DX2 analytically ! ! D173 D(6,10,18,20) -52.8055 calculate D2E/DX2 analytically ! ! D174 D(6,10,18,21) 71.15 calculate D2E/DX2 analytically ! ! D175 D(11,10,18,19) 87.8185 calculate D2E/DX2 analytically ! ! D176 D(11,10,18,20) -156.8367 calculate D2E/DX2 analytically ! ! D177 D(11,10,18,21) -32.8812 calculate D2E/DX2 analytically ! ! D178 D(14,10,18,19) -69.8949 calculate D2E/DX2 analytically ! ! D179 D(14,10,18,20) 45.4499 calculate D2E/DX2 analytically ! ! D180 D(14,10,18,21) 169.4054 calculate D2E/DX2 analytically ! ! D181 D(5,11,12,2) 0.0007 calculate D2E/DX2 analytically ! ! D182 D(5,11,12,3) 19.5233 calculate D2E/DX2 analytically ! ! D183 D(5,11,12,13) -49.9722 calculate D2E/DX2 analytically ! ! D184 D(5,11,12,16) 120.3735 calculate D2E/DX2 analytically ! ! D185 D(6,11,12,2) -19.5212 calculate D2E/DX2 analytically ! ! D186 D(6,11,12,3) 0.0014 calculate D2E/DX2 analytically ! ! D187 D(6,11,12,13) -69.4941 calculate D2E/DX2 analytically ! ! D188 D(6,11,12,16) 100.8516 calculate D2E/DX2 analytically ! ! D189 D(10,11,12,2) 49.9735 calculate D2E/DX2 analytically ! ! D190 D(10,11,12,3) 69.4962 calculate D2E/DX2 analytically ! ! D191 D(10,11,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D192 D(10,11,12,16) 170.3463 calculate D2E/DX2 analytically ! ! D193 D(15,11,12,2) -120.3723 calculate D2E/DX2 analytically ! ! D194 D(15,11,12,3) -100.8496 calculate D2E/DX2 analytically ! ! D195 D(15,11,12,13) -170.3451 calculate D2E/DX2 analytically ! ! D196 D(15,11,12,16) 0.0006 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,1) 62.7743 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,17) 168.9684 calculate D2E/DX2 analytically ! ! D199 D(11,12,13,21) -34.3605 calculate D2E/DX2 analytically ! ! D200 D(16,12,13,1) -107.5338 calculate D2E/DX2 analytically ! ! D201 D(16,12,13,17) -1.3398 calculate D2E/DX2 analytically ! ! D202 D(16,12,13,21) 155.3314 calculate D2E/DX2 analytically ! ! D203 D(1,13,21,18) -89.8109 calculate D2E/DX2 analytically ! ! D204 D(1,13,21,22) 34.1445 calculate D2E/DX2 analytically ! ! D205 D(1,13,21,23) 149.4889 calculate D2E/DX2 analytically ! ! D206 D(3,13,21,18) -71.1506 calculate D2E/DX2 analytically ! ! D207 D(3,13,21,22) 52.8048 calculate D2E/DX2 analytically ! ! D208 D(3,13,21,23) 168.1492 calculate D2E/DX2 analytically ! ! D209 D(12,13,21,18) 32.8793 calculate D2E/DX2 analytically ! ! D210 D(12,13,21,22) 156.8347 calculate D2E/DX2 analytically ! ! D211 D(12,13,21,23) -87.8209 calculate D2E/DX2 analytically ! ! D212 D(17,13,21,18) -169.4075 calculate D2E/DX2 analytically ! ! D213 D(17,13,21,22) -45.4521 calculate D2E/DX2 analytically ! ! D214 D(17,13,21,23) 69.8923 calculate D2E/DX2 analytically ! ! D215 D(5,18,20,4) 2.1297 calculate D2E/DX2 analytically ! ! D216 D(5,18,20,7) -19.4261 calculate D2E/DX2 analytically ! ! D217 D(5,18,20,9) 34.2937 calculate D2E/DX2 analytically ! ! D218 D(10,18,20,4) 42.4411 calculate D2E/DX2 analytically ! ! D219 D(10,18,20,7) 20.8853 calculate D2E/DX2 analytically ! ! D220 D(10,18,20,9) 74.6051 calculate D2E/DX2 analytically ! ! D221 D(19,18,20,4) 158.4333 calculate D2E/DX2 analytically ! ! D222 D(19,18,20,7) 136.8775 calculate D2E/DX2 analytically ! ! D223 D(19,18,20,9) -169.4027 calculate D2E/DX2 analytically ! ! D224 D(21,18,20,4) -83.5097 calculate D2E/DX2 analytically ! ! D225 D(21,18,20,7) -105.0654 calculate D2E/DX2 analytically ! ! D226 D(21,18,20,9) -51.3456 calculate D2E/DX2 analytically ! ! D227 D(5,18,21,2) 0.0008 calculate D2E/DX2 analytically ! ! D228 D(5,18,21,13) 43.5944 calculate D2E/DX2 analytically ! ! D229 D(5,18,21,22) -80.4807 calculate D2E/DX2 analytically ! ! D230 D(5,18,21,23) 163.2511 calculate D2E/DX2 analytically ! ! D231 D(10,18,21,2) -43.5922 calculate D2E/DX2 analytically ! ! D232 D(10,18,21,13) 0.0013 calculate D2E/DX2 analytically ! ! D233 D(10,18,21,22) -124.0737 calculate D2E/DX2 analytically ! ! D234 D(10,18,21,23) 119.6581 calculate D2E/DX2 analytically ! ! D235 D(19,18,21,2) -163.2487 calculate D2E/DX2 analytically ! ! D236 D(19,18,21,13) -119.6552 calculate D2E/DX2 analytically ! ! D237 D(19,18,21,22) 116.2698 calculate D2E/DX2 analytically ! ! D238 D(19,18,21,23) 0.0016 calculate D2E/DX2 analytically ! ! D239 D(20,18,21,2) 80.4827 calculate D2E/DX2 analytically ! ! D240 D(20,18,21,13) 124.0763 calculate D2E/DX2 analytically ! ! D241 D(20,18,21,22) 0.0012 calculate D2E/DX2 analytically ! ! D242 D(20,18,21,23) -116.267 calculate D2E/DX2 analytically ! ! D243 D(2,21,22,1) -2.1271 calculate D2E/DX2 analytically ! ! D244 D(2,21,22,8) 19.4303 calculate D2E/DX2 analytically ! ! D245 D(2,21,22,9) -34.2926 calculate D2E/DX2 analytically ! ! D246 D(13,21,22,1) -42.4373 calculate D2E/DX2 analytically ! ! D247 D(13,21,22,8) -20.8799 calculate D2E/DX2 analytically ! ! D248 D(13,21,22,9) -74.6028 calculate D2E/DX2 analytically ! ! D249 D(18,21,22,1) 83.5136 calculate D2E/DX2 analytically ! ! D250 D(18,21,22,8) 105.071 calculate D2E/DX2 analytically ! ! D251 D(18,21,22,9) 51.3481 calculate D2E/DX2 analytically ! ! D252 D(23,21,22,1) -158.4293 calculate D2E/DX2 analytically ! ! D253 D(23,21,22,8) -136.8718 calculate D2E/DX2 analytically ! ! D254 D(23,21,22,9) 169.4053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427013 -1.139870 -0.237190 2 6 0 -0.294559 -0.705127 -1.099320 3 1 0 0.063086 -1.347047 -1.907875 4 6 0 -1.426966 1.139768 -0.237202 5 6 0 -0.294533 0.704971 -1.099332 6 1 0 0.063130 1.346865 -1.907898 7 8 0 -1.887570 2.218739 0.099492 8 8 0 -1.887663 -2.218822 0.099510 9 8 0 -2.078809 -0.000035 0.275647 10 6 0 1.368966 1.355397 0.133639 11 6 0 2.304405 0.698239 -0.664706 12 6 0 2.304363 -0.698520 -0.664666 13 6 0 1.368876 -1.355578 0.133706 14 1 0 1.210102 2.441230 0.030252 15 1 0 2.912333 1.254492 -1.392634 16 1 0 2.912266 -1.254851 -1.392556 17 1 0 1.209951 -2.441408 0.030379 18 6 0 0.965038 0.760998 1.438607 19 1 0 1.692540 1.130539 2.214770 20 1 0 -0.045522 1.145958 1.745191 21 6 0 0.964971 -0.761084 1.438638 22 1 0 -0.045631 -1.145937 1.745217 23 1 0 1.692417 -1.130663 2.214835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 H 2.248222 1.092581 0.000000 4 C 2.279638 2.330070 3.345990 0.000000 5 C 2.330072 1.410098 2.234370 1.488194 0.000000 6 H 3.345989 2.234371 2.693912 2.248221 1.092580 7 O 3.406718 3.538902 4.533146 1.220532 2.503286 8 O 1.220534 2.503287 2.931724 3.406720 3.538905 9 O 1.409633 2.360347 3.342144 1.409633 2.360348 10 C 3.765816 2.921174 3.629918 2.828649 2.170369 11 C 4.181494 2.985454 3.279051 3.781644 2.635038 12 C 3.781626 2.635026 2.643763 4.181488 2.985462 13 C 2.828620 2.170358 2.423472 3.765774 2.921160 14 H 4.455354 3.665992 4.407156 2.952873 2.560172 15 H 5.089002 3.769655 3.892517 4.491960 3.266801 16 H 4.491929 3.266788 2.896874 5.089005 3.769673 17 H 2.952824 2.560164 2.503948 4.455306 3.665981 18 C 3.484753 3.190169 4.056638 2.945078 2.833865 19 H 4.571485 4.278016 5.078361 3.967817 3.887523 20 H 3.326163 3.402907 4.423998 2.416259 2.889254 21 C 2.945075 2.833863 3.515096 3.484687 3.190135 22 H 2.416235 2.889233 3.660238 3.326036 3.402833 23 H 3.967790 3.887515 4.438275 4.571421 4.277993 6 7 8 9 10 6 H 0.000000 7 O 2.931725 0.000000 8 O 4.533145 4.437561 0.000000 9 O 3.342142 2.233956 2.233960 0.000000 10 C 2.423460 3.369207 4.835477 3.707360 0.000000 11 C 2.643777 4.524221 5.163981 4.537005 1.394366 12 C 3.279078 5.163975 4.524198 4.536989 2.393916 13 C 3.629920 4.835427 3.369185 3.707315 2.710974 14 H 2.503918 3.106423 5.596162 4.103282 1.102253 15 H 2.896893 5.118133 6.109858 5.410037 2.172941 16 H 3.892567 6.109866 5.118087 5.410018 3.394766 17 H 4.407168 5.596104 3.106370 4.103219 3.801536 18 C 3.515078 3.472119 4.337097 3.346140 1.489768 19 H 4.438262 4.298344 5.339512 4.388789 2.118104 20 H 3.660223 2.693014 4.174145 2.758100 2.154470 21 C 4.056609 4.337009 3.472144 3.346094 2.519072 22 H 4.423928 4.173990 2.693050 2.757996 3.294683 23 H 5.078352 5.339427 4.298332 4.388726 3.258296 11 12 13 14 15 11 C 0.000000 12 C 1.396759 0.000000 13 C 2.393917 1.394367 0.000000 14 H 2.172207 3.396814 3.801534 0.000000 15 H 1.099488 2.171133 3.394766 2.516057 0.000000 16 H 2.171133 1.099488 2.172941 4.310772 2.509343 17 H 3.396816 2.172208 1.102253 4.882638 4.310771 18 C 2.494347 2.889245 2.519076 2.206060 3.471515 19 H 2.975339 3.465679 3.258275 2.592832 3.810069 20 H 3.395617 3.838160 3.294706 2.489044 4.313541 21 C 2.889250 2.494349 1.489768 3.506915 3.983826 22 H 3.838148 3.395613 2.154471 4.169621 4.935354 23 H 3.465714 2.975358 2.118104 4.214671 4.493439 16 17 18 19 20 16 H 0.000000 17 H 2.516056 0.000000 18 C 3.983820 3.506921 0.000000 19 H 4.493397 4.214648 1.126165 0.000000 20 H 4.935367 4.169651 1.124020 1.800445 0.000000 21 C 3.471516 2.206060 1.522082 2.170247 2.179881 22 H 4.313540 2.489056 2.179877 2.902423 2.291895 23 H 3.810082 2.592812 2.170252 2.261202 2.902413 21 22 23 21 C 0.000000 22 H 1.124019 0.000000 23 H 1.126165 1.800440 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 -1.425085 -1.139806 -0.238430 2 6 0 -0.292075 -0.705058 -1.099827 3 1 0 0.066095 -1.346977 -1.908151 4 6 0 -1.425046 1.139832 -0.238442 5 6 0 -0.292055 0.705039 -1.099840 6 1 0 0.066128 1.346935 -1.908175 7 8 0 -1.885872 2.218802 0.097954 8 8 0 -1.885948 -2.218759 0.097973 9 8 0 -2.077217 0.000028 0.273986 10 6 0 1.370644 1.355472 0.134207 11 6 0 2.306602 0.698318 -0.663533 12 6 0 2.306565 -0.698441 -0.663493 13 6 0 1.370565 -1.355502 0.134275 14 1 0 1.211842 2.441305 0.030716 15 1 0 2.914998 1.254573 -1.391068 16 1 0 2.914940 -1.254770 -1.390989 17 1 0 1.211710 -2.441333 0.030845 18 6 0 0.965875 0.761072 1.438913 19 1 0 1.692873 1.130616 2.215547 20 1 0 -0.044885 1.146028 1.744844 21 6 0 0.965814 -0.761009 1.438945 22 1 0 -0.044985 -1.145866 1.744870 23 1 0 1.692759 -1.130586 2.215612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200762 0.8808779 0.6754295 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 470.5617121773 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: \\icfs18.cc.ic.ac.uk\sjn09\Chem\3rd year comp lab\Module 3\Diels-Alder\maleic\TS_optim2_unfrozen.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) = -0.504198502777E-01 A.U. after 2 cycles Convg = 0.1517D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205187 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.829380 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677297 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205192 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263258 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.264538 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080708 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148969 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 4.080710 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861889 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.897098 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151515 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892505 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897098 Mulliken atomic charges: 1 1 C 0.322703 2 C -0.205187 3 H 0.170620 4 C 0.322703 5 C -0.205192 6 H 0.170620 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C -0.080708 11 C -0.148969 12 C -0.148966 13 C -0.080710 14 H 0.138111 15 H 0.140076 16 H 0.140076 17 H 0.138112 18 C -0.151514 19 H 0.102902 20 H 0.107496 21 C -0.151515 22 H 0.107495 23 H 0.102902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322703 2 C -0.034567 4 C 0.322703 5 C -0.034572 7 O -0.263258 8 O -0.263258 9 O -0.264538 10 C 0.057403 11 C -0.008892 12 C -0.008890 13 C 0.057402 18 C 0.058883 21 C 0.058882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154998 2 C -0.136082 3 H 0.094452 4 C 1.155001 5 C -0.136097 6 H 0.094452 7 O -0.718158 8 O -0.718158 9 O -0.819605 10 C -0.119392 11 C -0.157103 12 C -0.157091 13 C -0.119407 14 H 0.098359 15 H 0.140651 16 H 0.140650 17 H 0.098361 18 C -0.063180 19 H 0.058144 20 H 0.057113 21 C -0.063181 22 H 0.057112 23 H 0.058145 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154998 2 C -0.041630 3 H 0.000000 4 C 1.155001 5 C -0.041645 6 H 0.000000 7 O -0.718158 8 O -0.718158 9 O -0.819605 10 C -0.021033 11 C -0.016452 12 C -0.016441 13 C -0.021047 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.052077 19 H 0.000000 20 H 0.000000 21 C 0.052076 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= 5.2719 Y= -0.0001 Z= -1.7787 Tot= 5.5639 N-N= 4.705617121773D+02 E-N=-8.432747995938D+02 KE=-4.715053044697D+01 Exact polarizability: 112.806 0.000 122.736 -7.070 0.000 70.265 Approx polarizability: 87.611 0.000 117.864 -8.107 -0.001 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2181 -1.6967 -1.5032 -0.0047 0.1456 0.9257 Low frequencies --- 1.6850 60.8438 123.8649 ****** 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 -- -812.2181 60.8438 123.8649 Red. masses -- 7.0437 4.4893 7.1644 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8523 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 2 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 3 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 4 6 -0.02 0.00 0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 5 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 6 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 0.26 0.13 7 8 0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 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 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 10 6 0.32 0.07 0.16 0.09 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 -0.09 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 -0.07 -0.03 0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 20 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 21 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 22 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 23 1 -0.07 0.03 0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 4 5 6 A A A Frequencies -- 139.2135 167.4948 218.9167 Red. masses -- 8.3667 14.3964 4.4338 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1518 0.3657 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 3 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 5 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 6 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 8 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 9 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 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 -0.04 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 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 20 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 21 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 22 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 23 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 7 8 9 A A A Frequencies -- 234.7666 257.8409 359.4505 Red. masses -- 3.8326 1.9110 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3488 0.1318 2.8095 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 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 4 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 5 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 6 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 7 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 8 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 9 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 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 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 -0.33 -0.01 0.12 20 1 -0.15 0.01 -0.27 0.27 0.11 0.28 -0.20 0.00 -0.24 21 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 22 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 23 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 10 11 12 A A A Frequencies -- 390.6257 446.5791 500.8125 Red. masses -- 11.0330 7.0435 2.1241 Frc consts -- 0.9919 0.8276 0.3139 IR Inten -- 19.5832 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 2 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 3 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 4 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 5 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 6 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 7 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 8 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 9 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 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 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 20 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 21 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 22 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 23 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 13 14 15 A A A Frequencies -- 554.9184 581.9308 601.5142 Red. masses -- 6.2300 5.5740 5.5637 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4621 0.4700 1.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 2 6 0.19 0.14 -0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 3 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 4 6 -0.23 -0.13 0.06 0.07 0.01 0.03 0.09 0.00 0.09 5 6 -0.19 0.14 0.01 0.05 -0.01 0.02 0.04 -0.01 0.04 6 1 -0.35 0.34 0.10 0.04 -0.03 0.00 0.03 0.00 0.04 7 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 8 8 -0.18 0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 9 8 0.00 -0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 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 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 20 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 21 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 22 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 23 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 16 17 18 A A A Frequencies -- 674.2408 698.0965 734.5314 Red. masses -- 6.7831 12.1764 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2684 0.8739 4.8182 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 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 4 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 5 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 6 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 7 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 8 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 9 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 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 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 20 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 21 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 22 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5539 802.3536 819.7779 Red. masses -- 5.8264 1.1455 1.2140 Frc consts -- 2.0436 0.4345 0.4807 IR Inten -- 7.5769 72.0879 0.3784 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 1 0.24 0.22 0.34 0.14 0.00 0.09 0.22 -0.04 0.16 4 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 0.01 -0.01 0.02 6 1 -0.24 0.22 -0.34 0.14 0.00 0.09 0.22 0.04 0.16 7 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 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 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 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 0.02 -0.04 16 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 -0.05 -0.02 -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 0.05 -0.02 -0.06 -0.06 0.03 0.03 0.32 -0.26 -0.24 20 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 0.15 0.27 0.31 21 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.08 0.00 -0.02 22 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 0.15 -0.27 0.31 23 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 0.32 0.26 -0.24 22 23 24 A A A Frequencies -- 877.5986 891.9430 971.0897 Red. masses -- 1.5092 1.1532 1.4854 Frc consts -- 0.6848 0.5405 0.8253 IR Inten -- 1.2854 13.6347 1.0201 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 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 4 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 5 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 6 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 7 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 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 0.18 0.01 0.15 18 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 19 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 20 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 21 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 22 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 23 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 25 26 27 A A A Frequencies -- 976.7716 984.8546 996.8656 Red. masses -- 1.3221 1.4602 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0541 2.7317 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 3 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 4 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 6 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 7 8 -0.01 0.01 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 0.00 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 0.00 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 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 15 1 -0.20 0.00 -0.13 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 -0.03 0.15 -0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 20 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 21 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 22 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 23 1 -0.03 -0.15 -0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 28 29 30 A A A Frequencies -- 1059.1459 1063.8579 1068.9943 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4261 IR Inten -- 0.0557 1.9130 19.0294 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 -0.03 -0.08 0.03 0.08 3 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 -0.46 -0.38 0.23 4 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 0.03 0.05 5 6 0.00 0.00 -0.04 0.01 0.01 -0.03 0.08 0.03 -0.08 6 1 0.22 -0.03 0.04 0.12 0.17 0.15 0.46 -0.38 -0.23 7 8 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.07 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 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.18 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 -0.21 0.04 0.24 -0.04 0.18 0.08 0.03 -0.03 -0.02 20 1 0.01 0.11 -0.45 -0.01 0.18 0.08 -0.01 -0.07 0.14 21 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 0.03 0.00 -0.02 22 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 0.01 -0.07 -0.14 23 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 -0.03 -0.03 0.02 31 32 33 A A A Frequencies -- 1095.9873 1099.5860 1101.8411 Red. masses -- 1.1735 5.1379 1.6995 Frc consts -- 0.8305 3.6601 1.2156 IR Inten -- 3.2112 2.8609 9.3849 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 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 4 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 5 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 6 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 7 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 8 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 9 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 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 0.00 -0.01 0.01 0.03 0.02 -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 -0.15 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 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 20 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 21 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 22 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 23 1 0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 0.17 0.27 34 35 36 A A A Frequencies -- 1160.6155 1167.4990 1182.3624 Red. masses -- 1.1602 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3474 3.2304 0.6736 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 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 4 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 6 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 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 -0.01 0.00 0.00 0.00 -0.01 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 -0.38 0.29 0.02 0.51 -0.17 -0.05 -0.10 0.12 20 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 21 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 22 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 23 1 -0.09 0.39 0.29 -0.01 0.51 0.17 -0.05 0.10 0.12 37 38 39 A A A Frequencies -- 1198.7049 1203.1004 1208.2708 Red. masses -- 1.4783 1.5014 2.0259 Frc consts -- 1.2515 1.2804 1.7426 IR Inten -- 92.1648 0.8580 162.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 2 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 -0.02 3 1 -0.11 -0.12 0.08 0.07 0.01 0.03 0.21 0.21 -0.11 4 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 5 6 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 0.02 6 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 -0.21 0.21 0.11 7 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 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 0.12 0.00 0.00 0.00 -0.01 0.00 -0.18 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 -0.02 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 0.42 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 -0.26 0.09 17 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 0.25 0.01 -0.42 18 6 -0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 0.01 -0.01 19 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 -0.01 -0.02 0.01 20 1 0.03 0.18 -0.06 0.01 0.06 0.04 0.04 0.19 -0.07 21 6 0.01 0.01 0.01 0.00 -0.04 0.03 0.01 0.01 0.01 22 1 -0.03 0.18 0.06 0.01 -0.06 0.04 -0.04 0.19 0.07 23 1 -0.01 0.04 0.04 -0.07 0.10 0.15 0.01 -0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7584 1303.9903 1335.8922 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6392 1.3887 IR Inten -- 3.1998 0.0539 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 1 0.05 0.00 0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 4 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 6 1 0.05 0.00 0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 7 8 0.00 0.00 0.00 0.02 -0.05 -0.02 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 0.00 -0.01 0.00 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 -0.07 -0.36 0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 20 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 21 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 22 1 -0.06 0.40 0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 23 1 -0.07 0.36 0.22 0.02 0.03 0.00 -0.02 0.22 0.12 43 44 45 A A A Frequencies -- 1391.5364 1401.5431 1409.4166 Red. masses -- 8.1498 1.1166 3.5018 Frc consts -- 9.2979 1.2923 4.0985 IR Inten -- 220.4120 5.3845 1.5333 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 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 -0.01 0.01 -0.02 4 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.23 0.25 0.20 0.00 -0.01 0.00 -0.01 -0.01 -0.02 7 8 -0.02 -0.03 0.01 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 -0.26 0.00 0.20 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 0.10 -0.08 -0.05 0.35 -0.25 -0.19 -0.07 -0.19 0.19 20 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 -0.05 -0.27 0.27 21 6 0.00 -0.02 0.01 0.01 0.06 -0.03 0.03 -0.29 -0.12 22 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 -0.05 0.27 0.27 23 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 -0.07 0.19 0.19 46 47 48 A A A Frequencies -- 1415.1990 1442.3894 1470.7712 Red. masses -- 1.1212 2.2876 6.0535 Frc consts -- 1.3230 2.8041 7.7152 IR Inten -- 3.2356 2.8745 95.6477 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 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 6 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 -0.01 0.00 0.02 0.07 -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 -0.02 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 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 20 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 21 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 22 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 23 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 49 50 51 A A A Frequencies -- 1544.1428 1665.7318 1691.7982 Red. masses -- 4.5784 9.5870 8.3910 Frc consts -- 6.4319 15.6726 14.1501 IR Inten -- 1.9064 14.3331 17.1336 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 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 5 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 6 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 -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 0.00 0.01 0.00 0.00 0.00 10 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 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 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 20 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 21 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 22 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 23 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6556 2176.0333 2980.7311 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1410 35.9081 5.6898 IR Inten -- 632.3552 202.3302 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 1 0.00 0.02 -0.03 -0.02 0.07 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 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 7 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 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 0.00 0.01 0.00 0.01 0.00 -0.01 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 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 20 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 22 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 23 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 55 56 57 A A A Frequencies -- 3003.4060 3071.9394 3073.1771 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0998 11.7116 4.7070 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 0.03 0.01 -0.03 -0.03 19 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 20 1 -0.38 0.16 0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 21 6 0.06 0.00 0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 22 1 -0.38 -0.16 0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 23 1 -0.34 0.19 -0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 58 59 60 A A A Frequencies -- 3165.1821 3166.3499 3186.6585 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7040 4.6703 32.5181 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 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 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 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 13 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 14 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 15 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 16 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 17 1 0.10 0.69 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8586 3224.4911 3230.5879 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6847 IR Inten -- 59.2463 46.3242 82.8244 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 1 -0.01 -0.02 0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 7 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 0.01 0.00 0.00 -0.02 0.00 15 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 16 1 0.38 -0.35 -0.45 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 1479.203642048.798432671.99063 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22008 0.88088 0.67543 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.2 (Joules/Mol) 116.27801 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.21 200.30 240.99 314.97 (Kelvin) 337.78 370.98 517.17 562.02 642.53 720.56 798.40 837.27 865.44 970.08 1004.40 1056.83 1110.09 1154.41 1179.48 1262.67 1283.31 1397.18 1405.35 1416.98 1434.27 1523.87 1530.65 1538.04 1576.88 1582.06 1585.30 1669.86 1679.77 1701.15 1724.67 1730.99 1738.43 1788.05 1876.15 1922.05 2002.11 2016.51 2027.83 2036.15 2075.27 2116.11 2221.67 2396.61 2434.12 3019.49 3130.82 4288.60 4321.23 4419.83 4421.61 4553.99 4555.67 4584.89 4599.56 4639.32 4648.09 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165078D-68 -68.782310 -158.377122 Total V=0 0.281816D+17 16.449965 37.877444 Vib (Bot) 0.173519D-82 -82.760653 -190.563446 Vib (Bot) 1 0.339365D+01 0.530667 1.221906 Vib (Bot) 2 0.164834D+01 0.217048 0.499771 Vib (Bot) 3 0.146091D+01 0.164624 0.379062 Vib (Bot) 4 0.120415D+01 0.080682 0.185778 Vib (Bot) 5 0.903967D+00 -0.043848 -0.100963 Vib (Bot) 6 0.837189D+00 -0.077176 -0.177705 Vib (Bot) 7 0.754098D+00 -0.122572 -0.282233 Vib (Bot) 8 0.510105D+00 -0.292340 -0.673138 Vib (Bot) 9 0.459393D+00 -0.337816 -0.777849 Vib (Bot) 10 0.385066D+00 -0.414465 -0.954340 Vib (Bot) 11 0.327936D+00 -0.484211 -1.114936 Vib (Bot) 12 0.281466D+00 -0.550574 -1.267743 Vib (Bot) 13 0.261350D+00 -0.582778 -1.341896 Vib (Bot) 14 0.247853D+00 -0.605806 -1.394919 Vib (V=0) 0.296225D+03 2.471622 5.691120 Vib (V=0) 1 0.393028D+01 0.594424 1.368712 Vib (V=0) 2 0.222251D+01 0.346843 0.798636 Vib (V=0) 3 0.204411D+01 0.310504 0.714961 Vib (V=0) 4 0.180384D+01 0.256197 0.589916 Vib (V=0) 5 0.153303D+01 0.185551 0.427248 Vib (V=0) 6 0.147513D+01 0.168831 0.388749 Vib (V=0) 7 0.140480D+01 0.147615 0.339895 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071514 0.164667 Vib (V=0) 10 0.113109D+01 0.053498 0.123183 Vib (V=0) 11 0.109795D+01 0.040582 0.093443 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101866D+07 6.008027 13.833995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000187 0.000003198 -0.000002823 2 6 -0.000000322 -0.000021109 0.000001993 3 1 -0.000000156 0.000000539 0.000000355 4 6 0.000001604 -0.000004642 -0.000003562 5 6 -0.000000353 0.000020961 0.000002279 6 1 -0.000000159 -0.000000459 -0.000000115 7 8 -0.000001619 0.000004632 0.000001737 8 8 -0.000000567 -0.000001579 0.000001080 9 8 -0.000001564 -0.000001166 0.000002221 10 6 -0.000008700 0.000011164 0.000009491 11 6 0.000010924 -0.000006556 -0.000008883 12 6 0.000011092 0.000006227 -0.000009149 13 6 -0.000008299 -0.000010845 0.000009874 14 1 -0.000000779 -0.000001720 0.000000892 15 1 0.000000953 0.000000145 0.000000595 16 1 0.000000849 -0.000000077 0.000000402 17 1 -0.000000812 0.000001848 0.000000861 18 6 -0.000002324 -0.000000544 -0.000002677 19 1 0.000000618 -0.000000050 -0.000001097 20 1 0.000000829 -0.000000823 0.000000094 21 6 -0.000002512 -0.000000126 -0.000002654 22 1 0.000000071 0.000000247 0.000000159 23 1 0.000001040 0.000000735 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021109 RMS 0.000005509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012687 RMS 0.000001268 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02774 0.00030 0.00104 0.00232 0.00280 Eigenvalues --- 0.00282 0.00343 0.00362 0.00614 0.00674 Eigenvalues --- 0.00740 0.00757 0.00766 0.00891 0.01006 Eigenvalues --- 0.01020 0.01103 0.01144 0.01296 0.01357 Eigenvalues --- 0.01438 0.01483 0.01576 0.01759 0.01899 Eigenvalues --- 0.01996 0.02193 0.02701 0.02908 0.02969 Eigenvalues --- 0.03178 0.03457 0.03701 0.03972 0.05120 Eigenvalues --- 0.05333 0.05532 0.05876 0.07397 0.10273 Eigenvalues --- 0.11797 0.13353 0.14392 0.19878 0.21120 Eigenvalues --- 0.23032 0.23880 0.24627 0.25441 0.25860 Eigenvalues --- 0.26789 0.27345 0.28911 0.32221 0.33283 Eigenvalues --- 0.34040 0.35679 0.37100 0.37144 0.41834 Eigenvalues --- 0.60138 0.91413 0.92177 Eigenvectors required to have negative eigenvalues: R20 R9 R22 R10 R17 1 -0.31337 -0.31196 -0.20137 -0.19972 -0.17770 R4 R23 R11 R13 R24 1 -0.17639 -0.15836 -0.15833 -0.14812 -0.14610 Angle between quadratic step and forces= 81.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001747 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 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R2 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R3 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R4 5.34532 0.00000 0.00000 0.00012 0.00012 5.34543 R5 4.56602 0.00000 0.00000 0.00001 0.00001 4.56603 R6 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R7 2.66470 0.00001 0.00000 0.00002 0.00002 2.66472 R8 4.97948 0.00000 0.00000 0.00011 0.00011 4.97959 R9 4.10138 0.00000 0.00000 0.00007 0.00007 4.10145 R10 4.83801 0.00000 0.00000 0.00004 0.00004 4.83805 R11 5.35522 0.00000 0.00000 -0.00003 -0.00003 5.35520 R12 4.99599 0.00000 0.00000 0.00006 0.00006 4.99604 R13 4.57970 0.00000 0.00000 -0.00001 -0.00001 4.57969 R14 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R15 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R16 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R17 5.34537 0.00000 0.00000 0.00006 0.00006 5.34543 R18 4.56607 0.00000 0.00000 -0.00003 -0.00003 4.56603 R19 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R20 4.10140 0.00000 0.00000 0.00005 0.00005 4.10145 R21 4.97950 0.00000 0.00000 0.00009 0.00009 4.97959 R22 4.83802 0.00000 0.00000 0.00002 0.00002 4.83805 R23 5.35523 0.00000 0.00000 -0.00003 -0.00003 5.35520 R24 4.57967 0.00000 0.00000 0.00001 0.00001 4.57969 R25 4.99601 0.00000 0.00000 0.00003 0.00003 4.99604 R26 5.08906 0.00000 0.00000 0.00003 0.00003 5.08909 R27 5.08913 0.00000 0.00000 -0.00004 -0.00004 5.08909 R28 5.21205 0.00000 0.00000 -0.00009 -0.00009 5.21196 R29 5.21186 0.00000 0.00000 0.00010 0.00010 5.21196 R30 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R31 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R32 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R33 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R34 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R35 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R36 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R37 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R38 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R39 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R40 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R41 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R42 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R43 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 A1 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A2 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A3 1.61179 0.00000 0.00000 -0.00001 -0.00001 1.61178 A4 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A5 1.84363 0.00000 0.00000 -0.00001 -0.00001 1.84363 A6 2.06122 0.00000 0.00000 0.00001 0.00001 2.06123 A7 0.83272 0.00000 0.00000 -0.00001 -0.00001 0.83271 A8 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A9 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A10 2.28591 0.00000 0.00000 0.00001 0.00001 2.28593 A11 1.56424 0.00000 0.00000 0.00003 0.00003 1.56427 A12 1.38332 0.00000 0.00000 0.00001 0.00001 1.38334 A13 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A14 1.30335 0.00000 0.00000 -0.00004 -0.00004 1.30331 A15 2.10097 0.00000 0.00000 -0.00004 -0.00004 2.10093 A16 1.56827 0.00000 0.00000 -0.00001 -0.00001 1.56826 A17 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A18 2.31609 0.00000 0.00000 0.00000 0.00000 2.31608 A19 1.59054 0.00000 0.00000 0.00001 0.00001 1.59055 A20 0.86230 0.00000 0.00000 -0.00001 -0.00001 0.86229 A21 0.94463 0.00000 0.00000 -0.00001 -0.00001 0.94462 A22 0.83690 0.00000 0.00000 0.00000 0.00000 0.83690 A23 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A24 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A25 1.61179 0.00000 0.00000 -0.00002 -0.00002 1.61178 A26 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A27 1.84363 0.00000 0.00000 0.00000 0.00000 1.84363 A28 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06123 A29 0.83271 0.00000 0.00000 0.00000 0.00000 0.83271 A30 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A31 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A32 1.87517 0.00000 0.00000 -0.00001 0.00000 1.87516 A33 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A34 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A35 1.59057 0.00000 0.00000 -0.00002 -0.00002 1.59055 A36 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A37 2.28592 0.00000 0.00000 0.00000 0.00000 2.28593 A38 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A39 1.38332 0.00000 0.00000 0.00001 0.00001 1.38334 A40 1.30332 0.00000 0.00000 0.00000 0.00000 1.30332 A41 2.10094 0.00000 0.00000 -0.00001 -0.00001 2.10093 A42 0.86229 0.00000 0.00000 -0.00001 -0.00001 0.86229 A43 0.94462 0.00000 0.00000 0.00000 0.00000 0.94462 A44 0.83690 0.00000 0.00000 0.00000 0.00000 0.83690 A45 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A46 1.76088 0.00000 0.00000 -0.00002 -0.00002 1.76086 A47 1.76085 0.00000 0.00000 0.00001 0.00001 1.76086 A48 0.85697 0.00000 0.00000 0.00000 0.00000 0.85697 A49 0.87198 0.00000 0.00000 -0.00001 -0.00001 0.87198 A50 2.15570 0.00000 0.00000 0.00001 0.00001 2.15571 A51 1.49105 0.00000 0.00000 -0.00002 -0.00002 1.49103 A52 1.38617 0.00000 0.00000 -0.00002 -0.00002 1.38616 A53 1.41698 0.00000 0.00000 0.00000 0.00000 1.41699 A54 2.20236 0.00000 0.00000 -0.00003 -0.00003 2.20233 A55 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A56 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A57 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A58 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A59 2.02067 0.00000 0.00000 0.00003 0.00003 2.02070 A60 1.81866 0.00000 0.00000 -0.00001 -0.00001 1.81865 A61 1.60410 0.00000 0.00000 0.00003 0.00003 1.60413 A62 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A63 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A64 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A65 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A66 2.02067 0.00000 0.00000 0.00003 0.00003 2.02070 A67 1.81864 0.00000 0.00000 0.00001 0.00001 1.81865 A68 1.60409 0.00000 0.00000 0.00004 0.00004 1.60413 A69 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A70 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A71 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A72 0.87199 0.00000 0.00000 -0.00001 -0.00001 0.87198 A73 2.15571 0.00000 0.00000 0.00000 0.00000 2.15571 A74 1.49103 0.00000 0.00000 0.00000 0.00000 1.49103 A75 1.38619 0.00000 0.00000 -0.00003 -0.00003 1.38616 A76 1.41700 0.00000 0.00000 -0.00001 -0.00001 1.41699 A77 2.20237 0.00000 0.00000 -0.00004 -0.00004 2.20233 A78 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A79 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A80 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A81 2.71614 0.00000 0.00000 0.00001 0.00001 2.71615 A82 1.42168 0.00000 0.00000 -0.00002 -0.00002 1.42166 A83 1.55102 0.00000 0.00000 0.00002 0.00002 1.55104 A84 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A85 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A86 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A87 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A88 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A89 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A90 1.86435 0.00000 0.00000 0.00002 0.00002 1.86438 A91 0.84419 0.00000 0.00000 0.00001 0.00001 0.84420 A92 2.19533 0.00000 0.00000 0.00001 0.00001 2.19533 A93 1.95537 0.00000 0.00000 0.00004 0.00004 1.95541 A94 1.55105 0.00000 0.00000 -0.00001 -0.00001 1.55104 A95 1.42167 0.00000 0.00000 0.00000 0.00000 1.42166 A96 2.71613 0.00000 0.00000 0.00002 0.00002 2.71615 A97 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A98 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A99 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A100 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A101 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A102 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A103 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A104 0.84420 0.00000 0.00000 -0.00001 -0.00001 0.84420 A105 2.19531 0.00000 0.00000 0.00002 0.00002 2.19533 A106 1.95543 0.00000 0.00000 -0.00002 -0.00002 1.95541 D1 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D2 3.12873 0.00000 0.00000 0.00001 0.00001 3.12875 D3 -1.31877 0.00000 0.00000 0.00000 0.00000 -1.31877 D4 -0.79822 0.00000 0.00000 0.00002 0.00002 -0.79820 D5 -1.62060 0.00000 0.00000 0.00003 0.00003 -1.62057 D6 -2.68157 0.00000 0.00000 -0.00001 -0.00001 -2.68159 D7 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00992 D8 1.82575 0.00000 0.00000 -0.00001 -0.00001 1.82575 D9 2.34630 0.00000 0.00000 0.00001 0.00001 2.34632 D10 1.52393 0.00000 0.00000 0.00002 0.00002 1.52395 D11 2.05065 0.00000 0.00000 -0.00005 -0.00005 2.05060 D12 -1.56089 0.00000 0.00000 -0.00004 -0.00004 -1.56092 D13 0.27479 0.00000 0.00000 -0.00005 -0.00005 0.27475 D14 0.79534 0.00000 0.00000 -0.00003 -0.00003 0.79531 D15 -0.02704 0.00000 0.00000 -0.00002 -0.00002 -0.02705 D16 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D17 -1.08259 0.00000 0.00000 -0.00001 -0.00001 -1.08260 D18 -3.12315 0.00000 0.00000 -0.00001 -0.00001 -3.12316 D19 2.06132 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1.40469 0.00000 0.00000 -0.00003 -0.00003 1.40466 D240 2.16554 0.00000 0.00000 0.00000 0.00000 2.16554 D241 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D242 -2.02924 0.00000 0.00000 -0.00002 -0.00002 -2.02927 D243 -0.03713 0.00000 0.00000 -0.00003 -0.00003 -0.03715 D244 0.33912 0.00000 0.00000 -0.00004 -0.00004 0.33909 D245 -0.59852 0.00000 0.00000 -0.00002 -0.00002 -0.59854 D246 -0.74067 0.00000 0.00000 -0.00006 -0.00006 -0.74073 D247 -0.36442 0.00000 0.00000 -0.00007 -0.00007 -0.36449 D248 -1.30206 0.00000 0.00000 -0.00005 -0.00005 -1.30211 D249 1.45759 0.00000 0.00000 -0.00004 -0.00004 1.45755 D250 1.83384 0.00000 0.00000 -0.00005 -0.00005 1.83378 D251 0.89619 0.00000 0.00000 -0.00003 -0.00003 0.89616 D252 -2.76511 0.00000 0.00000 -0.00005 -0.00005 -2.76516 D253 -2.38886 0.00000 0.00000 -0.00006 -0.00006 -2.38893 D254 2.95668 0.00000 0.00000 -0.00004 -0.00004 2.95664 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.109284D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4096 -DE/DX = 0.0 ! ! R4 R(1,13) 2.8286 -DE/DX = 0.0 ! ! R5 R(1,22) 2.4162 -DE/DX = 0.0 ! ! R6 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4101 -DE/DX = 0.0 ! ! R8 R(2,12) 2.635 -DE/DX = 0.0 ! ! R9 R(2,13) 2.1704 -DE/DX = 0.0 ! ! R10 R(2,17) 2.5602 -DE/DX = 0.0 ! ! R11 R(2,21) 2.8339 -DE/DX = 0.0 ! ! R12 R(3,12) 2.6438 -DE/DX = 0.0 ! ! R13 R(3,13) 2.4235 -DE/DX = 0.0 ! ! R14 R(4,5) 1.4882 -DE/DX = 0.0 ! ! R15 R(4,7) 1.2205 -DE/DX = 0.0 ! ! R16 R(4,9) 1.4096 -DE/DX = 0.0 ! ! R17 R(4,10) 2.8286 -DE/DX = 0.0 ! ! R18 R(4,20) 2.4163 -DE/DX = 0.0 ! ! R19 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R20 R(5,10) 2.1704 -DE/DX = 0.0 ! ! R21 R(5,11) 2.635 -DE/DX = 0.0 ! ! R22 R(5,14) 2.5602 -DE/DX = 0.0 ! ! R23 R(5,18) 2.8339 -DE/DX = 0.0 ! ! R24 R(6,10) 2.4235 -DE/DX = 0.0 ! ! R25 R(6,11) 2.6438 -DE/DX = 0.0 ! ! R26 R(7,20) 2.693 -DE/DX = 0.0 ! ! R27 R(8,22) 2.693 -DE/DX = 0.0 ! ! R28 R(9,20) 2.7581 -DE/DX = 0.0 ! ! R29 R(9,22) 2.758 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R31 R(10,14) 1.1023 -DE/DX = 0.0 ! ! R32 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R33 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R34 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R35 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R36 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R37 R(13,17) 1.1023 -DE/DX = 0.0 ! ! R38 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R40 R(18,20) 1.124 -DE/DX = 0.0 ! ! R41 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R42 R(21,22) 1.124 -DE/DX = 0.0 ! ! R43 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,8) 134.8498 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.0505 -DE/DX = 0.0 ! ! A3 A(2,1,22) 92.349 -DE/DX = 0.0 ! ! A4 A(8,1,9) 116.0995 -DE/DX = 0.0 ! ! A5 A(8,1,13) 105.6324 -DE/DX = 0.0 ! ! A6 A(9,1,13) 118.099 -DE/DX = 0.0 ! ! A7 A(13,1,22) 47.7115 -DE/DX = 0.0 ! ! A8 A(1,2,3) 120.4093 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9865 -DE/DX = 0.0 ! ! A10 A(1,2,12) 130.9732 -DE/DX = 0.0 ! ! A11 A(1,2,17) 89.6241 -DE/DX = 0.0 ! ! A12 A(1,2,21) 79.2586 -DE/DX = 0.0 ! ! A13 A(3,2,5) 125.9808 -DE/DX = 0.0 ! ! A14 A(3,2,17) 74.6765 -DE/DX = 0.0 ! ! A15 A(3,2,21) 120.3764 -DE/DX = 0.0 ! ! A16 A(5,2,12) 89.8554 -DE/DX = 0.0 ! ! A17 A(5,2,13) 107.4389 -DE/DX = 0.0 ! ! A18 A(5,2,17) 132.7019 -DE/DX = 0.0 ! ! A19 A(5,2,21) 91.1314 -DE/DX = 0.0 ! ! A20 A(12,2,17) 49.4059 -DE/DX = 0.0 ! ! A21 A(12,2,21) 54.1231 -DE/DX = 0.0 ! ! A22 A(17,2,21) 47.9509 -DE/DX = 0.0 ! ! A23 A(5,4,7) 134.8499 -DE/DX = 0.0 ! ! A24 A(5,4,9) 109.0506 -DE/DX = 0.0 ! ! A25 A(5,4,20) 92.349 -DE/DX = 0.0 ! ! A26 A(7,4,9) 116.0994 -DE/DX = 0.0 ! ! A27 A(7,4,10) 105.6321 -DE/DX = 0.0 ! ! A28 A(9,4,10) 118.1001 -DE/DX = 0.0 ! ! A29 A(10,4,20) 47.7109 -DE/DX = 0.0 ! ! A30 A(2,5,4) 106.9864 -DE/DX = 0.0 ! ! A31 A(2,5,6) 125.9809 -DE/DX = 0.0 ! ! A32 A(2,5,10) 107.4392 -DE/DX = 0.0 ! ! A33 A(2,5,11) 89.8546 -DE/DX = 0.0 ! ! A34 A(2,5,14) 132.7022 -DE/DX = 0.0 ! ! A35 A(2,5,18) 91.1329 -DE/DX = 0.0 ! ! A36 A(4,5,6) 120.4093 -DE/DX = 0.0 ! ! A37 A(4,5,11) 130.9738 -DE/DX = 0.0 ! ! A38 A(4,5,14) 89.626 -DE/DX = 0.0 ! ! A39 A(4,5,18) 79.2586 -DE/DX = 0.0 ! ! A40 A(6,5,14) 74.6745 -DE/DX = 0.0 ! ! A41 A(6,5,18) 120.375 -DE/DX = 0.0 ! ! A42 A(11,5,14) 49.4057 -DE/DX = 0.0 ! ! A43 A(11,5,18) 54.1229 -DE/DX = 0.0 ! ! A44 A(14,5,18) 47.9509 -DE/DX = 0.0 ! ! A45 A(1,9,4) 107.9173 -DE/DX = 0.0 ! ! A46 A(1,9,20) 100.8911 -DE/DX = 0.0 ! ! A47 A(4,9,22) 100.8895 -DE/DX = 0.0 ! ! A48 A(20,9,22) 49.1006 -DE/DX = 0.0 ! ! A49 A(4,10,6) 49.961 -DE/DX = 0.0 ! ! A50 A(4,10,11) 123.5127 -DE/DX = 0.0 ! ! A51 A(4,10,14) 85.4309 -DE/DX = 0.0 ! ! A52 A(4,10,18) 79.422 -DE/DX = 0.0 ! ! A53 A(6,10,14) 81.1872 -DE/DX = 0.0 ! ! A54 A(6,10,18) 126.186 -DE/DX = 0.0 ! ! A55 A(11,10,14) 120.4816 -DE/DX = 0.0 ! ! A56 A(11,10,18) 119.695 -DE/DX = 0.0 ! ! A57 A(14,10,18) 115.8571 -DE/DX = 0.0 ! ! A58 A(5,11,12) 90.145 -DE/DX = 0.0 ! ! A59 A(5,11,15) 115.7758 -DE/DX = 0.0 ! ! A60 A(6,11,12) 104.2013 -DE/DX = 0.0 ! ! A61 A(6,11,15) 91.908 -DE/DX = 0.0 ! ! A62 A(10,11,12) 118.116 -DE/DX = 0.0 ! ! A63 A(10,11,15) 120.768 -DE/DX = 0.0 ! ! A64 A(12,11,15) 120.3948 -DE/DX = 0.0 ! ! A65 A(2,12,11) 90.1451 -DE/DX = 0.0 ! ! A66 A(2,12,16) 115.7757 -DE/DX = 0.0 ! ! A67 A(3,12,11) 104.2005 -DE/DX = 0.0 ! ! A68 A(3,12,16) 91.9076 -DE/DX = 0.0 ! ! A69 A(11,12,13) 118.1161 -DE/DX = 0.0 ! ! A70 A(11,12,16) 120.3948 -DE/DX = 0.0 ! ! A71 A(13,12,16) 120.7679 -DE/DX = 0.0 ! ! A72 A(1,13,3) 49.9614 -DE/DX = 0.0 ! ! A73 A(1,13,12) 123.5132 -DE/DX = 0.0 ! ! A74 A(1,13,17) 85.4296 -DE/DX = 0.0 ! ! A75 A(1,13,21) 79.4229 -DE/DX = 0.0 ! ! A76 A(3,13,17) 81.1882 -DE/DX = 0.0 ! ! A77 A(3,13,21) 126.1864 -DE/DX = 0.0 ! ! A78 A(12,13,17) 120.4816 -DE/DX = 0.0 ! ! A79 A(12,13,21) 119.6951 -DE/DX = 0.0 ! ! A80 A(17,13,21) 115.857 -DE/DX = 0.0 ! ! A81 A(5,18,19) 155.6236 -DE/DX = 0.0 ! ! A82 A(5,18,20) 81.4565 -DE/DX = 0.0 ! ! A83 A(5,18,21) 88.8671 -DE/DX = 0.0 ! ! A84 A(10,18,19) 107.3158 -DE/DX = 0.0 ! ! A85 A(10,18,20) 110.2454 -DE/DX = 0.0 ! ! A86 A(10,18,21) 113.5168 -DE/DX = 0.0 ! ! A87 A(19,18,20) 106.2854 -DE/DX = 0.0 ! ! A88 A(19,18,21) 109.1568 -DE/DX = 0.0 ! ! A89 A(20,18,21) 110.0256 -DE/DX = 0.0 ! ! A90 A(4,20,18) 106.8196 -DE/DX = 0.0 ! ! A91 A(7,20,9) 48.3684 -DE/DX = 0.0 ! ! A92 A(7,20,18) 125.7829 -DE/DX = 0.0 ! ! A93 A(9,20,18) 112.0343 -DE/DX = 0.0 ! ! A94 A(2,21,18) 88.8686 -DE/DX = 0.0 ! ! A95 A(2,21,22) 81.4555 -DE/DX = 0.0 ! ! A96 A(2,21,23) 155.6227 -DE/DX = 0.0 ! ! A97 A(13,21,18) 113.517 -DE/DX = 0.0 ! ! A98 A(13,21,22) 110.2455 -DE/DX = 0.0 ! ! A99 A(13,21,23) 107.3157 -DE/DX = 0.0 ! ! A100 A(18,21,22) 110.0253 -DE/DX = 0.0 ! ! A101 A(18,21,23) 109.1572 -DE/DX = 0.0 ! ! A102 A(22,21,23) 106.285 -DE/DX = 0.0 ! ! A103 A(1,22,21) 106.8209 -DE/DX = 0.0 ! ! A104 A(8,22,9) 48.3692 -DE/DX = 0.0 ! ! A105 A(8,22,21) 125.7822 -DE/DX = 0.0 ! ! A106 A(9,22,21) 112.0378 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 26.1892 -DE/DX = 0.0 ! ! D2 D(8,1,2,5) 179.2632 -DE/DX = 0.0 ! ! D3 D(8,1,2,12) -75.56 -DE/DX = 0.0 ! ! D4 D(8,1,2,17) -45.7347 -DE/DX = 0.0 ! ! D5 D(8,1,2,21) -92.8534 -DE/DX = 0.0 ! ! D6 D(9,1,2,3) -153.6428 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -0.5687 -DE/DX = 0.0 ! ! D8 D(9,1,2,12) 104.608 -DE/DX = 0.0 ! ! D9 D(9,1,2,17) 134.4333 -DE/DX = 0.0 ! ! D10 D(9,1,2,21) 87.3146 -DE/DX = 0.0 ! ! D11 D(22,1,2,3) 117.4936 -DE/DX = 0.0 ! ! D12 D(22,1,2,5) -89.4324 -DE/DX = 0.0 ! ! D13 D(22,1,2,12) 15.7444 -DE/DX = 0.0 ! ! D14 D(22,1,2,17) 45.5697 -DE/DX = 0.0 ! ! D15 D(22,1,2,21) -1.5491 -DE/DX = 0.0 ! ! D16 D(2,1,9,4) 0.9241 -DE/DX = 0.0 ! ! D17 D(2,1,9,20) -62.0277 -DE/DX = 0.0 ! ! D18 D(8,1,9,4) -178.9433 -DE/DX = 0.0 ! ! D19 D(8,1,9,20) 118.105 -DE/DX = 0.0 ! ! D20 D(13,1,9,4) 54.0638 -DE/DX = 0.0 ! ! D21 D(13,1,9,20) -8.888 -DE/DX = 0.0 ! ! D22 D(8,1,13,3) 106.1837 -DE/DX = 0.0 ! ! D23 D(8,1,13,12) 147.7357 -DE/DX = 0.0 ! ! D24 D(8,1,13,17) 23.859 -DE/DX = 0.0 ! ! D25 D(8,1,13,21) -93.5285 -DE/DX = 0.0 ! ! D26 D(9,1,13,3) -121.9596 -DE/DX = 0.0 ! ! D27 D(9,1,13,12) -80.4076 -DE/DX = 0.0 ! ! D28 D(9,1,13,17) 155.7157 -DE/DX = 0.0 ! ! D29 D(9,1,13,21) 38.3281 -DE/DX = 0.0 ! ! D30 D(22,1,13,3) -179.6263 -DE/DX = 0.0 ! ! D31 D(22,1,13,12) -138.0743 -DE/DX = 0.0 ! ! D32 D(22,1,13,17) 98.0489 -DE/DX = 0.0 ! ! D33 D(22,1,13,21) -19.3386 -DE/DX = 0.0 ! ! D34 D(2,1,22,21) 4.0113 -DE/DX = 0.0 ! ! D35 D(13,1,22,21) 26.7907 -DE/DX = 0.0 ! ! D36 D(1,2,5,4) 0.0004 -DE/DX = 0.0 ! ! D37 D(1,2,5,6) -151.1431 -DE/DX = 0.0 ! ! D38 D(1,2,5,10) 106.1723 -DE/DX = 0.0 ! ! D39 D(1,2,5,11) 133.2243 -DE/DX = 0.0 ! ! D40 D(1,2,5,14) 105.8203 -DE/DX = 0.0 ! ! D41 D(1,2,5,18) 79.1132 -DE/DX = 0.0 ! ! D42 D(3,2,5,4) 151.1438 -DE/DX = 0.0 ! ! D43 D(3,2,5,6) 0.0003 -DE/DX = 0.0 ! ! D44 D(3,2,5,10) -102.6843 -DE/DX = 0.0 ! ! D45 D(3,2,5,11) -75.6323 -DE/DX = 0.0 ! ! D46 D(3,2,5,14) -103.0363 -DE/DX = 0.0 ! ! D47 D(3,2,5,18) -129.7434 -DE/DX = 0.0 ! ! D48 D(12,2,5,4) -133.2233 -DE/DX = 0.0 ! ! D49 D(12,2,5,6) 75.6332 -DE/DX = 0.0 ! ! D50 D(12,2,5,10) -27.0514 -DE/DX = 0.0 ! ! D51 D(12,2,5,11) 0.0007 -DE/DX = 0.0 ! ! D52 D(12,2,5,14) -27.4033 -DE/DX = 0.0 ! ! D53 D(12,2,5,18) -54.1105 -DE/DX = 0.0 ! ! D54 D(13,2,5,4) -106.1703 -DE/DX = 0.0 ! ! D55 D(13,2,5,6) 102.6862 -DE/DX = 0.0 ! ! D56 D(13,2,5,10) 0.0016 -DE/DX = 0.0 ! ! D57 D(13,2,5,11) 27.0536 -DE/DX = 0.0 ! ! D58 D(13,2,5,14) -0.3504 -DE/DX = 0.0 ! ! D59 D(13,2,5,18) -27.0575 -DE/DX = 0.0 ! ! D60 D(17,2,5,4) -105.8168 -DE/DX = 0.0 ! ! D61 D(17,2,5,6) 103.0398 -DE/DX = 0.0 ! ! D62 D(17,2,5,10) 0.3552 -DE/DX = 0.0 ! ! D63 D(17,2,5,11) 27.4072 -DE/DX = 0.0 ! ! D64 D(17,2,5,14) 0.0032 -DE/DX = 0.0 ! ! D65 D(17,2,5,18) -26.7039 -DE/DX = 0.0 ! ! D66 D(21,2,5,4) -79.1119 -DE/DX = 0.0 ! ! D67 D(21,2,5,6) 129.7446 -DE/DX = 0.0 ! ! D68 D(21,2,5,10) 27.06 -DE/DX = 0.0 ! ! D69 D(21,2,5,11) 54.112 -DE/DX = 0.0 ! ! D70 D(21,2,5,14) 26.708 -DE/DX = 0.0 ! ! D71 D(21,2,5,18) 0.0009 -DE/DX = 0.0 ! ! D72 D(1,2,12,11) -112.6295 -DE/DX = 0.0 ! ! D73 D(1,2,12,16) 123.1012 -DE/DX = 0.0 ! ! D74 D(5,2,12,11) -0.0012 -DE/DX = 0.0 ! ! D75 D(5,2,12,16) -124.2706 -DE/DX = 0.0 ! ! D76 D(17,2,12,11) -153.5471 -DE/DX = 0.0 ! ! D77 D(17,2,12,16) 82.1836 -DE/DX = 0.0 ! ! D78 D(21,2,12,11) -91.5022 -DE/DX = 0.0 ! ! D79 D(21,2,12,16) 144.2284 -DE/DX = 0.0 ! ! D80 D(1,2,21,18) -107.0794 -DE/DX = 0.0 ! ! D81 D(1,2,21,22) 3.366 -DE/DX = 0.0 ! ! D82 D(1,2,21,23) 114.1875 -DE/DX = 0.0 ! ! D83 D(3,2,21,18) 133.8433 -DE/DX = 0.0 ! ! D84 D(3,2,21,22) -115.7113 -DE/DX = 0.0 ! ! D85 D(3,2,21,23) -4.8898 -DE/DX = 0.0 ! ! D86 D(5,2,21,18) -0.0016 -DE/DX = 0.0 ! ! D87 D(5,2,21,22) 110.4437 -DE/DX = 0.0 ! ! D88 D(5,2,21,23) -138.7348 -DE/DX = 0.0 ! ! D89 D(12,2,21,18) 89.0014 -DE/DX = 0.0 ! ! D90 D(12,2,21,22) -160.5533 -DE/DX = 0.0 ! ! D91 D(12,2,21,23) -49.7318 -DE/DX = 0.0 ! ! D92 D(17,2,21,18) 153.5913 -DE/DX = 0.0 ! ! D93 D(17,2,21,22) -95.9634 -DE/DX = 0.0 ! ! D94 D(17,2,21,23) 14.8581 -DE/DX = 0.0 ! ! D95 D(2,3,12,13) 59.156 -DE/DX = 0.0 ! ! D96 D(7,4,5,2) -179.2639 -DE/DX = 0.0 ! ! D97 D(7,4,5,6) -26.1897 -DE/DX = 0.0 ! ! D98 D(7,4,5,11) 75.5603 -DE/DX = 0.0 ! ! D99 D(7,4,5,14) 45.733 -DE/DX = 0.0 ! ! D100 D(7,4,5,18) 92.8512 -DE/DX = 0.0 ! ! D101 D(9,4,5,2) 0.5681 -DE/DX = 0.0 ! ! D102 D(9,4,5,6) 153.6423 -DE/DX = 0.0 ! ! D103 D(9,4,5,11) -104.6078 -DE/DX = 0.0 ! ! D104 D(9,4,5,14) -134.435 -DE/DX = 0.0 ! ! D105 D(9,4,5,18) -87.3169 -DE/DX = 0.0 ! ! D106 D(20,4,5,2) 89.4359 -DE/DX = 0.0 ! ! D107 D(20,4,5,6) -117.49 -DE/DX = 0.0 ! ! D108 D(20,4,5,11) -15.74 -DE/DX = 0.0 ! ! D109 D(20,4,5,14) -45.5672 -DE/DX = 0.0 ! ! D110 D(20,4,5,18) 1.5509 -DE/DX = 0.0 ! ! D111 D(5,4,9,1) -0.9238 -DE/DX = 0.0 ! ! D112 D(5,4,9,22) 62.0303 -DE/DX = 0.0 ! ! D113 D(7,4,9,1) 178.9435 -DE/DX = 0.0 ! ! D114 D(7,4,9,22) -118.1023 -DE/DX = 0.0 ! ! D115 D(10,4,9,1) -54.063 -DE/DX = 0.0 ! ! D116 D(10,4,9,22) 8.8912 -DE/DX = 0.0 ! ! D117 D(7,4,10,6) -106.184 -DE/DX = 0.0 ! ! D118 D(7,4,10,11) -147.7391 -DE/DX = 0.0 ! ! D119 D(7,4,10,14) -23.8617 -DE/DX = 0.0 ! ! D120 D(7,4,10,18) 93.5259 -DE/DX = 0.0 ! ! D121 D(9,4,10,6) 121.9589 -DE/DX = 0.0 ! ! D122 D(9,4,10,11) 80.4038 -DE/DX = 0.0 ! ! D123 D(9,4,10,14) -155.7188 -DE/DX = 0.0 ! ! D124 D(9,4,10,18) -38.3313 -DE/DX = 0.0 ! ! D125 D(20,4,10,6) 179.6304 -DE/DX = 0.0 ! ! D126 D(20,4,10,11) 138.0753 -DE/DX = 0.0 ! ! D127 D(20,4,10,14) -98.0473 -DE/DX = 0.0 ! ! D128 D(20,4,10,18) 19.3402 -DE/DX = 0.0 ! ! D129 D(5,4,20,18) -4.0161 -DE/DX = 0.0 ! ! D130 D(10,4,20,18) -26.7927 -DE/DX = 0.0 ! ! D131 D(2,5,11,12) -0.0012 -DE/DX = 0.0 ! ! D132 D(2,5,11,15) 124.268 -DE/DX = 0.0 ! ! D133 D(4,5,11,12) 112.6263 -DE/DX = 0.0 ! ! D134 D(4,5,11,15) -123.1044 -DE/DX = 0.0 ! ! D135 D(14,5,11,12) 153.5471 -DE/DX = 0.0 ! ! D136 D(14,5,11,15) -82.1837 -DE/DX = 0.0 ! ! D137 D(18,5,11,12) 91.5022 -DE/DX = 0.0 ! ! D138 D(18,5,11,15) -144.2286 -DE/DX = 0.0 ! ! D139 D(2,5,18,19) 138.7274 -DE/DX = 0.0 ! ! D140 D(2,5,18,20) -110.4474 -DE/DX = 0.0 ! ! D141 D(2,5,18,21) -0.0016 -DE/DX = 0.0 ! ! D142 D(4,5,18,19) -114.1953 -DE/DX = 0.0 ! ! D143 D(4,5,18,20) -3.3701 -DE/DX = 0.0 ! ! D144 D(4,5,18,21) 107.0757 -DE/DX = 0.0 ! ! D145 D(6,5,18,19) 4.8819 -DE/DX = 0.0 ! ! D146 D(6,5,18,20) 115.7071 -DE/DX = 0.0 ! ! D147 D(6,5,18,21) -133.8471 -DE/DX = 0.0 ! ! D148 D(11,5,18,19) 49.7264 -DE/DX = 0.0 ! ! D149 D(11,5,18,20) 160.5516 -DE/DX = 0.0 ! ! D150 D(11,5,18,21) -89.0026 -DE/DX = 0.0 ! ! D151 D(14,5,18,19) -14.8633 -DE/DX = 0.0 ! ! D152 D(14,5,18,20) 95.9619 -DE/DX = 0.0 ! ! D153 D(14,5,18,21) -153.5923 -DE/DX = 0.0 ! ! D154 D(5,6,10,11) 110.5463 -DE/DX = 0.0 ! ! D155 D(1,9,20,7) 137.552 -DE/DX = 0.0 ! ! D156 D(1,9,20,18) 18.5911 -DE/DX = 0.0 ! ! D157 D(22,9,20,7) 172.7302 -DE/DX = 0.0 ! ! D158 D(22,9,20,18) 53.7693 -DE/DX = 0.0 ! ! D159 D(4,9,22,8) -137.552 -DE/DX = 0.0 ! ! D160 D(4,9,22,21) -18.5949 -DE/DX = 0.0 ! ! D161 D(20,9,22,8) -172.7276 -DE/DX = 0.0 ! ! D162 D(20,9,22,21) -53.7705 -DE/DX = 0.0 ! ! D163 D(4,10,11,12) -62.7729 -DE/DX = 0.0 ! ! D164 D(4,10,11,15) 107.5353 -DE/DX = 0.0 ! ! D165 D(14,10,11,12) -168.9683 -DE/DX = 0.0 ! ! D166 D(14,10,11,15) 1.3399 -DE/DX = 0.0 ! ! D167 D(18,10,11,12) 34.3603 -DE/DX = 0.0 ! ! D168 D(18,10,11,15) -155.3315 -DE/DX = 0.0 ! ! D169 D(4,10,18,19) -149.4924 -DE/DX = 0.0 ! ! D170 D(4,10,18,20) -34.1476 -DE/DX = 0.0 ! ! D171 D(4,10,18,21) 89.8079 -DE/DX = 0.0 ! ! D172 D(6,10,18,19) -168.1503 -DE/DX = 0.0 ! ! D173 D(6,10,18,20) -52.8055 -DE/DX = 0.0 ! ! D174 D(6,10,18,21) 71.15 -DE/DX = 0.0 ! ! D175 D(11,10,18,19) 87.8185 -DE/DX = 0.0 ! ! D176 D(11,10,18,20) -156.8367 -DE/DX = 0.0 ! ! D177 D(11,10,18,21) -32.8812 -DE/DX = 0.0 ! ! D178 D(14,10,18,19) -69.8949 -DE/DX = 0.0 ! ! D179 D(14,10,18,20) 45.4499 -DE/DX = 0.0 ! ! D180 D(14,10,18,21) 169.4054 -DE/DX = 0.0 ! ! D181 D(5,11,12,2) 0.0007 -DE/DX = 0.0 ! ! D182 D(5,11,12,3) 19.5233 -DE/DX = 0.0 ! ! D183 D(5,11,12,13) -49.9722 -DE/DX = 0.0 ! ! D184 D(5,11,12,16) 120.3735 -DE/DX = 0.0 ! ! D185 D(6,11,12,2) -19.5212 -DE/DX = 0.0 ! ! D186 D(6,11,12,3) 0.0014 -DE/DX = 0.0 ! ! D187 D(6,11,12,13) -69.4941 -DE/DX = 0.0 ! ! D188 D(6,11,12,16) 100.8516 -DE/DX = 0.0 ! ! D189 D(10,11,12,2) 49.9735 -DE/DX = 0.0 ! ! D190 D(10,11,12,3) 69.4962 -DE/DX = 0.0 ! ! D191 D(10,11,12,13) 0.0006 -DE/DX = 0.0 ! ! D192 D(10,11,12,16) 170.3463 -DE/DX = 0.0 ! ! D193 D(15,11,12,2) -120.3723 -DE/DX = 0.0 ! ! D194 D(15,11,12,3) -100.8496 -DE/DX = 0.0 ! ! D195 D(15,11,12,13) -170.3451 -DE/DX = 0.0 ! ! D196 D(15,11,12,16) 0.0006 -DE/DX = 0.0 ! ! D197 D(11,12,13,1) 62.7743 -DE/DX = 0.0 ! ! D198 D(11,12,13,17) 168.9684 -DE/DX = 0.0 ! ! D199 D(11,12,13,21) -34.3605 -DE/DX = 0.0 ! ! D200 D(16,12,13,1) -107.5338 -DE/DX = 0.0 ! ! D201 D(16,12,13,17) -1.3398 -DE/DX = 0.0 ! ! D202 D(16,12,13,21) 155.3314 -DE/DX = 0.0 ! ! D203 D(1,13,21,18) -89.8109 -DE/DX = 0.0 ! ! D204 D(1,13,21,22) 34.1445 -DE/DX = 0.0 ! ! D205 D(1,13,21,23) 149.4889 -DE/DX = 0.0 ! ! D206 D(3,13,21,18) -71.1506 -DE/DX = 0.0 ! ! D207 D(3,13,21,22) 52.8048 -DE/DX = 0.0 ! ! D208 D(3,13,21,23) 168.1492 -DE/DX = 0.0 ! ! D209 D(12,13,21,18) 32.8793 -DE/DX = 0.0 ! ! D210 D(12,13,21,22) 156.8347 -DE/DX = 0.0 ! ! D211 D(12,13,21,23) -87.8209 -DE/DX = 0.0 ! ! D212 D(17,13,21,18) -169.4075 -DE/DX = 0.0 ! ! D213 D(17,13,21,22) -45.4521 -DE/DX = 0.0 ! ! D214 D(17,13,21,23) 69.8923 -DE/DX = 0.0 ! ! D215 D(5,18,20,4) 2.1297 -DE/DX = 0.0 ! ! D216 D(5,18,20,7) -19.4261 -DE/DX = 0.0 ! ! D217 D(5,18,20,9) 34.2937 -DE/DX = 0.0 ! ! D218 D(10,18,20,4) 42.4411 -DE/DX = 0.0 ! ! D219 D(10,18,20,7) 20.8853 -DE/DX = 0.0 ! ! D220 D(10,18,20,9) 74.6051 -DE/DX = 0.0 ! ! D221 D(19,18,20,4) 158.4333 -DE/DX = 0.0 ! ! D222 D(19,18,20,7) 136.8775 -DE/DX = 0.0 ! ! D223 D(19,18,20,9) -169.4027 -DE/DX = 0.0 ! ! D224 D(21,18,20,4) -83.5097 -DE/DX = 0.0 ! ! D225 D(21,18,20,7) -105.0654 -DE/DX = 0.0 ! ! D226 D(21,18,20,9) -51.3456 -DE/DX = 0.0 ! ! D227 D(5,18,21,2) 0.0008 -DE/DX = 0.0 ! ! D228 D(5,18,21,13) 43.5944 -DE/DX = 0.0 ! ! D229 D(5,18,21,22) -80.4807 -DE/DX = 0.0 ! ! D230 D(5,18,21,23) 163.2511 -DE/DX = 0.0 ! ! D231 D(10,18,21,2) -43.5922 -DE/DX = 0.0 ! ! D232 D(10,18,21,13) 0.0013 -DE/DX = 0.0 ! ! D233 D(10,18,21,22) -124.0737 -DE/DX = 0.0 ! ! D234 D(10,18,21,23) 119.6581 -DE/DX = 0.0 ! ! D235 D(19,18,21,2) -163.2487 -DE/DX = 0.0 ! ! D236 D(19,18,21,13) -119.6552 -DE/DX = 0.0 ! ! D237 D(19,18,21,22) 116.2698 -DE/DX = 0.0 ! ! D238 D(19,18,21,23) 0.0016 -DE/DX = 0.0 ! ! D239 D(20,18,21,2) 80.4827 -DE/DX = 0.0 ! ! D240 D(20,18,21,13) 124.0763 -DE/DX = 0.0 ! ! D241 D(20,18,21,22) 0.0012 -DE/DX = 0.0 ! ! D242 D(20,18,21,23) -116.267 -DE/DX = 0.0 ! ! D243 D(2,21,22,1) -2.1271 -DE/DX = 0.0 ! ! D244 D(2,21,22,8) 19.4303 -DE/DX = 0.0 ! ! D245 D(2,21,22,9) -34.2926 -DE/DX = 0.0 ! ! D246 D(13,21,22,1) -42.4373 -DE/DX = 0.0 ! ! D247 D(13,21,22,8) -20.8799 -DE/DX = 0.0 ! ! D248 D(13,21,22,9) -74.6028 -DE/DX = 0.0 ! ! D249 D(18,21,22,1) 83.5136 -DE/DX = 0.0 ! ! D250 D(18,21,22,8) 105.071 -DE/DX = 0.0 ! ! D251 D(18,21,22,9) 51.3481 -DE/DX = 0.0 ! ! D252 D(23,21,22,1) -158.4293 -DE/DX = 0.0 ! ! D253 D(23,21,22,8) -136.8718 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 15:18:19 2011.