Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reacti on\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 -1.56175 0.54417 0. H -2.35263 1.13478 -0.39387 C -1.56087 -0.90583 0.00002 H -2.35134 -1.4974 -0.39328 C -0.52322 -1.54719 0.74715 H -0.36754 -2.58724 0.61344 C -0.52434 1.18704 0.74611 H -0.36936 2.22706 0.6116 C -0.24486 -0.9419 2.06598 H 0.69156 -1.33184 2.54244 H -1.11236 -1.33105 2.65645 C -0.24562 0.58342 2.06539 H -1.11371 0.97215 2.65525 H 0.69027 0.97494 2.5415 C 1.05259 -0.87692 -0.28609 H 0.83855 -1.36201 -1.21015 C 1.052 0.51698 -0.28645 H 0.83753 1.00149 -1.21077 O 2.9281 -0.17887 0.79275 O 2.73295 -2.38748 0.71316 O 2.73009 2.02972 0.71275 C 2.19352 -1.32231 0.46324 C 2.19245 0.96364 0.46271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0628 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4304 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0628 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4305 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0601 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4776 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.0 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0601 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4773 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.0 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5253 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1192 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1207 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0654 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.3939 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4358 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0654 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4357 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.3984 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3984 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.7929 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.8982 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 116.6776 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.7914 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 116.6669 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.8979 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 118.7195 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 114.7824 calculate D2E/DX2 analytically ! ! A9 A(3,5,15) 98.7111 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 119.1318 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 98.507 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 100.1015 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 118.7348 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 114.7707 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 98.7282 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 119.1165 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.5086 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 100.1054 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 113.2257 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 100.5118 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 114.1557 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5998 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3977 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3354 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 114.1435 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 100.5098 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 113.2165 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.335 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.4132 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6075 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 97.8863 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 109.5687 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 104.6262 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 117.0657 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 118.1033 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 108.0995 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 109.5863 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 97.8682 calculate D2E/DX2 analytically ! ! A39 A(7,17,23) 104.6222 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 117.0695 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 108.0972 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 118.1061 calculate D2E/DX2 analytically ! ! A43 A(22,19,23) 109.6389 calculate D2E/DX2 analytically ! ! A44 A(15,22,19) 106.6627 calculate D2E/DX2 analytically ! ! A45 A(15,22,20) 136.8171 calculate D2E/DX2 analytically ! ! A46 A(19,22,20) 115.6843 calculate D2E/DX2 analytically ! ! A47 A(17,23,19) 106.6696 calculate D2E/DX2 analytically ! ! A48 A(17,23,21) 136.7957 calculate D2E/DX2 analytically ! ! A49 A(19,23,21) 115.7076 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0402 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.719 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) 170.7288 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.05 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -21.186 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) 128.6002 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) -125.9529 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 167.5729 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) -42.641 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) 62.8059 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -167.6322 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 42.5548 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,15) -62.8821 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 21.2123 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -128.6007 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,15) 125.9623 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) -168.9529 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) 76.5735 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,12) -41.4987 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 41.3669 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -73.1067 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 168.8212 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -64.3752 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -178.8488 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 63.079 calculate D2E/DX2 analytically ! ! D26 D(3,5,15,16) -64.8972 calculate D2E/DX2 analytically ! ! D27 D(3,5,15,17) 57.5658 calculate D2E/DX2 analytically ! ! D28 D(3,5,15,22) 173.257 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 56.0639 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) 178.5269 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) -65.7819 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 177.8422 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -59.6949 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) 55.9963 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 41.5343 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) -76.5308 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) 168.9914 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -168.8027 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 73.1322 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -41.3456 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -63.0615 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 178.8734 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 64.3956 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -57.5366 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 64.9283 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,23) -173.2311 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) -178.5187 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -56.0538 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 65.7868 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 59.7176 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -177.8175 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) -55.977 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0103 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 112.2796 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -128.8951 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 128.8837 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -118.8264 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.001 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -112.3101 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0202 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 118.8052 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) -0.0076 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -110.1906 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,23) 113.4563 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 110.184 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0011 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -136.352 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,7) -113.4685 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 136.3485 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) -0.0046 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) -122.1861 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,20) 69.2877 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) 130.3491 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,20) -38.1771 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) -5.4765 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,20) -174.0026 calculate D2E/DX2 analytically ! ! D77 D(7,17,23,19) 122.2111 calculate D2E/DX2 analytically ! ! D78 D(7,17,23,21) -69.1985 calculate D2E/DX2 analytically ! ! D79 D(15,17,23,19) 5.4843 calculate D2E/DX2 analytically ! ! D80 D(15,17,23,21) 174.0747 calculate D2E/DX2 analytically ! ! D81 D(18,17,23,19) -130.3474 calculate D2E/DX2 analytically ! ! D82 D(18,17,23,21) 38.243 calculate D2E/DX2 analytically ! ! D83 D(23,19,22,15) 9.0637 calculate D2E/DX2 analytically ! ! D84 D(23,19,22,20) -179.6242 calculate D2E/DX2 analytically ! ! D85 D(22,19,23,17) -9.0671 calculate D2E/DX2 analytically ! ! D86 D(22,19,23,21) 179.5776 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 -1.561745 0.544171 -0.000001 2 1 0 -2.352632 1.134784 -0.393866 3 6 0 -1.560867 -0.905829 0.000023 4 1 0 -2.351342 -1.497400 -0.393282 5 6 0 -0.523220 -1.547188 0.747147 6 1 0 -0.367542 -2.587244 0.613436 7 6 0 -0.524338 1.187040 0.746114 8 1 0 -0.369363 2.227064 0.611603 9 6 0 -0.244856 -0.941900 2.065977 10 1 0 0.691559 -1.331845 2.542436 11 1 0 -1.112360 -1.331054 2.656452 12 6 0 -0.245620 0.583421 2.065390 13 1 0 -1.113707 0.972146 2.655249 14 1 0 0.690273 0.974944 2.541504 15 6 0 1.052587 -0.876919 -0.286087 16 1 0 0.838550 -1.362006 -1.210151 17 6 0 1.051999 0.516983 -0.286449 18 1 0 0.837534 1.001494 -1.210772 19 8 0 2.928103 -0.178872 0.792749 20 8 0 2.732953 -2.387483 0.713162 21 8 0 2.730090 2.029717 0.712748 22 6 0 2.193522 -1.322309 0.463244 23 6 0 2.192446 0.963643 0.462707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062759 0.000000 3 C 1.450000 2.223992 0.000000 4 H 2.223993 2.632185 1.062777 0.000000 5 C 2.451642 3.441168 1.430471 2.155246 0.000000 6 H 3.407079 4.336904 2.151153 2.477238 1.060109 7 C 1.430447 2.155213 2.451763 3.441276 2.734228 8 H 2.151270 2.477377 3.407158 4.337011 3.779817 9 C 2.865461 3.847878 2.449766 3.285395 1.477557 10 H 3.880824 4.896246 3.423270 4.231441 2.178330 11 H 3.282553 4.113766 2.727377 3.296001 2.009787 12 C 2.449401 3.285033 2.865917 3.848239 2.520778 13 H 2.726582 3.295222 3.282829 4.113871 3.215054 14 H 3.422922 4.230983 3.881245 4.896619 3.324670 15 C 2.989326 3.956524 2.629227 3.461678 2.000000 16 H 3.295359 4.133270 2.725770 3.295605 2.391594 17 C 2.629534 3.461897 2.988901 3.956246 2.794716 18 H 2.726106 3.295794 3.294880 4.133000 3.490112 19 O 4.616273 5.569552 4.616030 5.569356 3.712950 20 O 5.248583 6.284509 4.597908 5.278875 3.363021 21 O 4.597250 5.278216 5.247639 6.283693 4.835231 22 C 4.219048 5.238268 3.805715 4.628183 2.740777 23 C 3.805786 4.628255 4.218573 5.237887 3.709450 6 7 8 9 10 6 H 0.000000 7 C 3.779868 0.000000 8 H 4.814308 1.060076 0.000000 9 C 2.198200 2.520423 3.488987 0.000000 10 H 2.533527 3.324147 4.185630 1.120688 0.000000 11 H 2.511310 3.214958 4.170570 1.119226 1.807519 12 C 3.489434 1.477339 2.197810 1.525321 2.184976 13 H 4.170734 2.009560 2.511046 2.183052 2.929178 14 H 4.186359 2.178001 2.532814 2.185150 2.306789 15 C 2.398149 2.795005 3.530226 2.686966 2.887532 16 H 2.506259 3.490282 4.202292 3.476100 3.755585 17 C 3.530031 2.000000 2.398154 3.056809 3.398628 18 H 4.202260 2.391343 2.505927 3.960484 4.421804 19 O 4.085790 3.713117 4.085905 3.502997 3.064780 20 O 3.108523 4.836139 5.561359 3.575915 2.937330 21 O 5.560711 3.361922 3.107376 4.417243 4.336296 22 C 2.860361 3.709933 4.380460 2.942643 2.564960 23 C 4.380075 2.740646 2.860292 3.484538 3.441976 11 12 13 14 15 11 H 0.000000 12 C 2.183073 0.000000 13 H 2.303201 1.119203 0.000000 14 H 2.929220 1.120657 1.807565 0.000000 15 C 3.681273 3.057348 4.094304 3.399402 0.000000 16 H 4.331007 3.960969 4.919439 4.422469 1.065371 17 C 4.093942 2.686890 3.681174 2.887540 1.393902 18 H 4.919176 3.475809 4.330625 3.755258 2.104691 19 O 4.596331 3.503316 4.596735 3.065504 2.273482 20 O 4.436085 4.418901 5.464028 4.338351 2.470614 21 O 5.462343 3.574390 4.434697 2.935599 3.501460 22 C 3.967252 3.485411 4.583357 3.443296 1.435828 23 C 4.582565 2.942334 3.967110 2.564770 2.290773 16 17 18 19 20 16 H 0.000000 17 C 2.104610 0.000000 18 H 2.363501 1.065420 0.000000 19 O 3.126923 2.273466 3.126954 0.000000 20 O 2.887818 3.501535 4.333509 2.218643 0.000000 21 O 4.333503 2.470374 2.887722 2.218890 4.417200 22 C 2.153549 2.290875 3.168768 1.398439 1.219853 23 C 3.168616 1.435743 2.153544 1.398377 3.403662 21 22 23 21 O 0.000000 22 C 3.403856 0.000000 23 C 1.219875 2.285952 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328939 0.723799 -0.710097 2 1 0 -3.111183 1.314413 -1.120860 3 6 0 -2.328054 -0.726200 -0.710068 4 1 0 -3.109892 -1.317772 -1.120273 5 6 0 -1.306697 -1.367562 0.059173 6 1 0 -1.148176 -2.407616 -0.071171 7 6 0 -1.307806 1.366666 0.058142 8 1 0 -1.149982 2.406692 -0.072997 9 6 0 -1.056738 -0.762285 1.383686 10 1 0 -0.130776 -1.152230 1.880152 11 1 0 -1.936728 -1.151449 1.955380 12 6 0 -1.057498 0.763036 1.383097 13 1 0 -1.938060 1.151751 1.954171 14 1 0 -0.132053 1.154559 1.879215 15 6 0 0.290944 -0.697275 -0.939956 16 1 0 0.096815 -1.182354 -1.868409 17 6 0 0.290357 0.696627 -0.940317 18 1 0 0.095801 1.181146 -1.869030 19 8 0 2.142842 0.000771 0.178938 20 8 0 1.949459 -2.207840 0.095155 21 8 0 1.946583 2.209359 0.094722 22 6 0 1.415517 -1.142666 -0.166286 23 6 0 1.414441 1.143285 -0.166825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2665994 0.8758876 0.6600759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2391239540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.255241425469E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9995 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.05D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.51D-04 Max=6.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.45D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.48D-05 Max=3.52D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.98D-06 Max=9.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.86D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.38D-07 Max=2.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.73D-08 Max=4.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.39D-09 Max=9.59D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.58369 -1.46484 -1.44581 -1.37072 -1.24464 Alpha occ. eigenvalues -- -1.20361 -1.17478 -0.99146 -0.89147 -0.87879 Alpha occ. eigenvalues -- -0.83621 -0.81276 -0.68414 -0.66929 -0.66559 Alpha occ. eigenvalues -- -0.66204 -0.63064 -0.59652 -0.58075 -0.56927 Alpha occ. eigenvalues -- -0.55776 -0.54450 -0.54158 -0.53694 -0.52614 Alpha occ. eigenvalues -- -0.48660 -0.47648 -0.46413 -0.45188 -0.44287 Alpha occ. eigenvalues -- -0.43159 -0.42308 -0.36516 -0.36038 Alpha virt. eigenvalues -- -0.03098 -0.00876 0.01925 0.05534 0.06385 Alpha virt. eigenvalues -- 0.07855 0.10989 0.11010 0.11212 0.11831 Alpha virt. eigenvalues -- 0.11942 0.12538 0.13351 0.13581 0.13928 Alpha virt. eigenvalues -- 0.14691 0.15025 0.15289 0.15478 0.15805 Alpha virt. eigenvalues -- 0.15947 0.16284 0.16780 0.17313 0.18605 Alpha virt. eigenvalues -- 0.20002 0.22983 0.23399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157738 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157733 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.854415 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.039607 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863706 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.039611 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863710 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153181 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.885866 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.906205 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153205 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.906199 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.885836 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.221369 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846803 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.221427 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.278004 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.264458 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264544 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.667579 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.667566 Mulliken charges: 1 1 C -0.157738 2 H 0.145559 3 C -0.157733 4 H 0.145585 5 C -0.039607 6 H 0.136294 7 C -0.039611 8 H 0.136290 9 C -0.153181 10 H 0.114134 11 H 0.093795 12 C -0.153205 13 H 0.093801 14 H 0.114164 15 C -0.221369 16 H 0.153197 17 C -0.221427 18 H 0.153204 19 O -0.278004 20 O -0.264458 21 O -0.264544 22 C 0.332421 23 C 0.332434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012179 3 C -0.012148 5 C 0.096687 7 C 0.096679 9 C 0.054747 12 C 0.054761 15 C -0.068173 17 C -0.068223 19 O -0.278004 20 O -0.264458 21 O -0.264544 22 C 0.332421 23 C 0.332434 APT charges: 1 1 C -0.157738 2 H 0.145559 3 C -0.157733 4 H 0.145585 5 C -0.039607 6 H 0.136294 7 C -0.039611 8 H 0.136290 9 C -0.153181 10 H 0.114134 11 H 0.093795 12 C -0.153205 13 H 0.093801 14 H 0.114164 15 C -0.221369 16 H 0.153197 17 C -0.221427 18 H 0.153204 19 O -0.278004 20 O -0.264458 21 O -0.264544 22 C 0.332421 23 C 0.332434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012179 3 C -0.012148 5 C 0.096687 7 C 0.096679 9 C 0.054747 12 C 0.054761 15 C -0.068173 17 C -0.068223 19 O -0.278004 20 O -0.264458 21 O -0.264544 22 C 0.332421 23 C 0.332434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1753 Y= -0.0037 Z= -1.0486 Tot= 6.2637 N-N= 4.722391239540D+02 E-N=-8.460743259845D+02 KE=-4.732267673071D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.228 -0.029 107.698 1.067 0.002 44.109 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 0.001940160 -0.103306713 0.015973674 2 1 -0.015057216 0.008340508 -0.018743432 3 6 0.001764948 0.103331649 0.016162399 4 1 -0.015026585 -0.008358954 -0.018751132 5 6 0.041537704 0.045729629 -0.038823283 6 1 0.002867468 -0.031967557 0.000508425 7 6 0.041511985 -0.045681136 -0.038857293 8 1 0.002835298 0.032004604 0.000441832 9 6 -0.004487065 0.003180627 0.014955546 10 1 0.001131510 -0.000076515 -0.003023977 11 1 -0.002123563 0.002899702 0.014411027 12 6 -0.004458009 -0.003280038 0.015041262 13 1 -0.002130481 -0.002883245 0.014445954 14 1 0.001148904 0.000055549 -0.002986892 15 6 -0.075431170 -0.071758976 0.010266409 16 1 -0.006262906 -0.019548391 -0.024107291 17 6 -0.075532141 0.071680785 0.010126126 18 1 -0.006265162 0.019502477 -0.024094855 19 8 0.030910621 0.000045620 0.033698207 20 8 -0.001201775 -0.005902007 0.007005759 21 8 -0.001158602 0.005840804 0.006989040 22 6 0.041753760 -0.017445066 0.004633850 23 6 0.041732317 0.017596643 0.004728645 ------------------------------------------------------------------- Cartesian Forces: Max 0.103331649 RMS 0.031194724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075458733 RMS 0.014242813 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05006 -0.00080 0.00220 0.00430 0.00933 Eigenvalues --- 0.01127 0.01294 0.01406 0.01881 0.02285 Eigenvalues --- 0.02302 0.02620 0.02873 0.03214 0.03468 Eigenvalues --- 0.03713 0.03714 0.04119 0.04285 0.04409 Eigenvalues --- 0.04473 0.04783 0.05034 0.05298 0.06594 Eigenvalues --- 0.06721 0.07331 0.07755 0.08139 0.08171 Eigenvalues --- 0.08939 0.10177 0.10336 0.10448 0.12350 Eigenvalues --- 0.13627 0.15329 0.17246 0.18485 0.28415 Eigenvalues --- 0.31085 0.32287 0.32356 0.33463 0.35607 Eigenvalues --- 0.38547 0.39598 0.40002 0.40708 0.41296 Eigenvalues --- 0.41538 0.42040 0.42719 0.43773 0.44087 Eigenvalues --- 0.46309 0.48296 0.48978 0.54519 0.60694 Eigenvalues --- 0.72959 1.19467 1.20695 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 0.56237 0.56230 0.13381 -0.13378 0.12552 D15 D9 D12 D81 D73 1 -0.12547 0.11901 -0.11899 -0.11651 0.11649 RFO step: Lambda0=3.827836275D-02 Lambda=-6.83642631D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.415 Iteration 1 RMS(Cart)= 0.03063659 RMS(Int)= 0.00345353 Iteration 2 RMS(Cart)= 0.00534138 RMS(Int)= 0.00060420 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00060417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00832 0.02279 0.00000 0.02301 0.02301 2.03133 R2 2.74010 -0.07546 0.00000 -0.05343 -0.05334 2.68677 R3 2.70315 0.01973 0.00000 -0.02070 -0.02062 2.68253 R4 2.00836 0.02277 0.00000 0.02228 0.02228 2.03064 R5 2.70320 0.01972 0.00000 -0.00560 -0.00559 2.69761 R6 2.00332 0.03172 0.00000 0.02723 0.02723 2.03054 R7 2.79218 0.02041 0.00000 0.01269 0.01247 2.80465 R8 3.77945 -0.03728 0.00000 -0.01254 -0.01208 3.76737 R9 2.00325 0.03176 0.00000 0.02182 0.02182 2.02507 R10 2.79177 0.02061 0.00000 0.00021 0.00033 2.79210 R11 3.77945 -0.03728 0.00000 0.24462 0.24418 4.02364 R12 2.11779 -0.00031 0.00000 -0.00017 -0.00017 2.11763 R13 2.11503 0.00824 0.00000 0.00691 0.00691 2.12194 R14 2.88244 -0.01107 0.00000 -0.00563 -0.00575 2.87669 R15 2.11499 0.00826 0.00000 0.00889 0.00889 2.12388 R16 2.11773 -0.00029 0.00000 0.00023 0.00023 2.11796 R17 2.01326 0.03107 0.00000 0.02194 0.02194 2.03520 R18 2.63409 0.06167 0.00000 0.01914 0.01970 2.65380 R19 2.71332 0.05892 0.00000 0.03813 0.03803 2.75135 R20 2.01335 0.03103 0.00000 0.01284 0.01284 2.02619 R21 2.71316 0.05902 0.00000 0.01998 0.02040 2.73356 R22 2.64267 0.03234 0.00000 0.00663 0.00605 2.64871 R23 2.64255 0.03232 0.00000 0.01512 0.01487 2.65742 R24 2.30519 0.00606 0.00000 0.00047 0.00047 2.30566 R25 2.30523 0.00603 0.00000 0.00089 0.00089 2.30612 A1 2.16059 -0.01014 0.00000 -0.01815 -0.01827 2.14232 A2 2.07516 0.00297 0.00000 0.00988 0.00979 2.08496 A3 2.03641 0.00756 0.00000 0.01195 0.01185 2.04825 A4 2.16057 -0.01016 0.00000 -0.01579 -0.01599 2.14458 A5 2.03622 0.00762 0.00000 0.01102 0.01077 2.04700 A6 2.07516 0.00295 0.00000 0.00960 0.00949 2.08465 A7 2.07205 0.00674 0.00000 0.00499 0.00517 2.07722 A8 2.00333 -0.00259 0.00000 0.01054 0.00988 2.01321 A9 1.72283 -0.00427 0.00000 0.00358 0.00382 1.72665 A10 2.07924 -0.00567 0.00000 -0.02068 -0.02041 2.05883 A11 1.71927 -0.00559 0.00000 -0.00876 -0.00896 1.71031 A12 1.74710 0.01303 0.00000 0.01561 0.01577 1.76287 A13 2.07231 0.00671 0.00000 0.02388 0.02080 2.09311 A14 2.00313 -0.00260 0.00000 0.03617 0.03419 2.03732 A15 1.72313 -0.00426 0.00000 -0.04677 -0.04610 1.67703 A16 2.07898 -0.00563 0.00000 0.00326 0.00022 2.07919 A17 1.71930 -0.00559 0.00000 -0.04188 -0.04150 1.67780 A18 1.74717 0.01300 0.00000 -0.03073 -0.03019 1.71698 A19 1.97616 -0.00276 0.00000 -0.00928 -0.00894 1.96722 A20 1.75426 0.01184 0.00000 0.02294 0.02296 1.77722 A21 1.99239 -0.00525 0.00000 -0.00193 -0.00241 1.98998 A22 1.87797 -0.00189 0.00000 -0.00406 -0.00409 1.87388 A23 1.92680 0.00540 0.00000 0.00706 0.00711 1.93391 A24 1.92572 -0.00727 0.00000 -0.01464 -0.01446 1.91125 A25 1.99218 -0.00527 0.00000 -0.00176 -0.00184 1.99034 A26 1.75423 0.01186 0.00000 0.01842 0.01862 1.77284 A27 1.97600 -0.00273 0.00000 -0.00660 -0.00672 1.96928 A28 1.92571 -0.00727 0.00000 -0.01409 -0.01409 1.91162 A29 1.92707 0.00538 0.00000 0.00853 0.00859 1.93566 A30 1.87811 -0.00190 0.00000 -0.00505 -0.00504 1.87306 A31 1.70844 -0.00124 0.00000 -0.00515 -0.00511 1.70332 A32 1.91233 -0.00810 0.00000 0.00569 0.00581 1.91814 A33 1.82607 0.01114 0.00000 -0.01274 -0.01325 1.81283 A34 2.04318 0.00511 0.00000 0.01720 0.01681 2.06000 A35 2.06129 0.00243 0.00000 0.00664 0.00650 2.06779 A36 1.88669 -0.00848 0.00000 -0.01389 -0.01330 1.87339 A37 1.91264 -0.00812 0.00000 -0.03566 -0.03598 1.87666 A38 1.70812 -0.00124 0.00000 -0.05054 -0.04896 1.65916 A39 1.82600 0.01116 0.00000 -0.02565 -0.02578 1.80023 A40 2.04325 0.00511 0.00000 0.04562 0.04291 2.08615 A41 1.88665 -0.00849 0.00000 0.00176 0.00058 1.88724 A42 2.06134 0.00244 0.00000 0.04063 0.03791 2.09925 A43 1.91356 0.00111 0.00000 -0.00780 -0.00798 1.90558 A44 1.86161 0.00838 0.00000 0.01312 0.01303 1.87464 A45 2.38791 -0.00357 0.00000 -0.01092 -0.01111 2.37680 A46 2.01907 -0.00350 0.00000 0.00284 0.00271 2.02178 A47 1.86174 0.00834 0.00000 0.00834 0.00898 1.87071 A48 2.38754 -0.00349 0.00000 -0.00079 -0.00137 2.38616 A49 2.01948 -0.00355 0.00000 -0.00216 -0.00273 2.01675 D1 -0.00070 0.00003 0.00000 -0.01436 -0.01450 -0.01520 D2 -2.97961 -0.00328 0.00000 -0.05016 -0.04976 -3.02937 D3 2.97978 0.00328 0.00000 0.01349 0.01314 2.99292 D4 0.00087 -0.00002 0.00000 -0.02231 -0.02213 -0.02125 D5 -0.36976 0.00386 0.00000 -0.03468 -0.03548 -0.40524 D6 2.24450 -0.00083 0.00000 0.08488 0.08599 2.33049 D7 -2.19829 0.01101 0.00000 0.03591 0.03587 -2.16243 D8 2.92470 0.00207 0.00000 -0.05837 -0.05944 2.86526 D9 -0.74423 -0.00261 0.00000 0.06119 0.06203 -0.68220 D10 1.09617 0.00922 0.00000 0.01222 0.01190 1.10807 D11 -2.92573 -0.00205 0.00000 -0.03496 -0.03519 -2.96092 D12 0.74272 0.00267 0.00000 -0.01897 -0.01889 0.72383 D13 -1.09750 -0.00919 0.00000 -0.04161 -0.04188 -1.13938 D14 0.37022 -0.00387 0.00000 -0.06643 -0.06670 0.30353 D15 -2.24451 0.00085 0.00000 -0.05044 -0.05040 -2.29490 D16 2.19846 -0.01101 0.00000 -0.07309 -0.07338 2.12507 D17 -2.94879 0.00242 0.00000 0.01680 0.01649 -2.93230 D18 1.33646 -0.00086 0.00000 0.01245 0.01213 1.34859 D19 -0.72429 0.00291 0.00000 0.01673 0.01641 -0.70788 D20 0.72199 0.00316 0.00000 0.02454 0.02449 0.74647 D21 -1.27595 -0.00013 0.00000 0.02020 0.02013 -1.25582 D22 2.94649 0.00365 0.00000 0.02448 0.02441 2.97089 D23 -1.12356 0.00357 0.00000 0.03226 0.03245 -1.09111 D24 -3.12150 0.00029 0.00000 0.02792 0.02810 -3.09340 D25 1.10094 0.00407 0.00000 0.03220 0.03238 1.13331 D26 -1.13267 -0.00510 0.00000 -0.02308 -0.02326 -1.15593 D27 1.00471 -0.00311 0.00000 -0.00403 -0.00455 1.00016 D28 3.02390 -0.01087 0.00000 -0.02411 -0.02411 2.99979 D29 0.97850 -0.00069 0.00000 -0.01927 -0.01926 0.95924 D30 3.11588 0.00130 0.00000 -0.00022 -0.00054 3.11534 D31 -1.14811 -0.00646 0.00000 -0.02029 -0.02011 -1.16822 D32 3.10393 -0.00463 0.00000 -0.03927 -0.03909 3.06484 D33 -1.04187 -0.00265 0.00000 -0.02022 -0.02038 -1.06225 D34 0.97732 -0.01040 0.00000 -0.04029 -0.03994 0.93738 D35 0.72491 -0.00292 0.00000 -0.07211 -0.07244 0.65247 D36 -1.33571 0.00085 0.00000 -0.06581 -0.06622 -1.40193 D37 2.94946 -0.00244 0.00000 -0.06756 -0.06797 2.88148 D38 -2.94616 -0.00364 0.00000 0.05464 0.05455 -2.89162 D39 1.27640 0.00014 0.00000 0.06094 0.06077 1.33717 D40 -0.72162 -0.00316 0.00000 0.05919 0.05902 -0.66260 D41 -1.10063 -0.00407 0.00000 -0.01360 -0.01309 -1.11372 D42 3.12193 -0.00029 0.00000 -0.00730 -0.00686 3.11507 D43 1.12392 -0.00359 0.00000 -0.00905 -0.00862 1.11530 D44 -1.00420 0.00310 0.00000 -0.01256 -0.01235 -1.01656 D45 1.13321 0.00508 0.00000 -0.00064 -0.00040 1.13282 D46 -3.02345 0.01086 0.00000 0.01518 0.01490 -3.00855 D47 -3.11574 -0.00128 0.00000 -0.01381 -0.01385 -3.12959 D48 -0.97832 0.00070 0.00000 -0.00190 -0.00190 -0.98022 D49 1.14820 0.00647 0.00000 0.01393 0.01340 1.16159 D50 1.04227 0.00262 0.00000 0.00420 0.00456 1.04683 D51 -3.10350 0.00460 0.00000 0.01612 0.01652 -3.08698 D52 -0.97698 0.01038 0.00000 0.03194 0.03182 -0.94517 D53 -0.00018 0.00000 0.00000 0.03479 0.03446 0.03428 D54 1.95965 0.00702 0.00000 0.04767 0.04750 2.00715 D55 -2.24964 0.00348 0.00000 0.03792 0.03776 -2.21189 D56 2.24945 -0.00349 0.00000 0.02654 0.02630 2.27575 D57 -2.07391 0.00353 0.00000 0.03942 0.03935 -2.03456 D58 -0.00002 -0.00001 0.00000 0.02967 0.02961 0.02959 D59 -1.96018 -0.00702 0.00000 0.01674 0.01661 -1.94357 D60 -0.00035 0.00001 0.00000 0.02963 0.02965 0.02930 D61 2.07354 -0.00354 0.00000 0.01987 0.01991 2.09345 D62 -0.00013 -0.00002 0.00000 0.01007 0.00954 0.00940 D63 -1.92319 0.00413 0.00000 0.07187 0.07256 -1.85063 D64 1.98019 0.00448 0.00000 -0.03742 -0.03777 1.94241 D65 1.92307 -0.00415 0.00000 0.01719 0.01676 1.93984 D66 0.00002 0.00000 0.00000 0.07898 0.07979 0.07981 D67 -2.37979 0.00035 0.00000 -0.03031 -0.03055 -2.41034 D68 -1.98040 -0.00450 0.00000 0.02952 0.02916 -1.95124 D69 2.37973 -0.00036 0.00000 0.09132 0.09219 2.47192 D70 -0.00008 -0.00001 0.00000 -0.01797 -0.01815 -0.01822 D71 -2.13255 0.01047 0.00000 0.02515 0.02498 -2.10757 D72 1.20930 0.00151 0.00000 -0.01033 -0.01055 1.19875 D73 2.27502 0.00375 0.00000 0.03666 0.03688 2.31190 D74 -0.66632 -0.00521 0.00000 0.00119 0.00135 -0.66496 D75 -0.09558 0.00284 0.00000 0.01900 0.01929 -0.07630 D76 -3.03692 -0.00612 0.00000 -0.01647 -0.01624 -3.05316 D77 2.13299 -0.01047 0.00000 -0.04318 -0.04292 2.09006 D78 -1.20774 -0.00154 0.00000 -0.00631 -0.00612 -1.21386 D79 0.09572 -0.00283 0.00000 0.00966 0.01002 0.10574 D80 3.03818 0.00610 0.00000 0.04653 0.04683 3.08500 D81 -2.27499 -0.00374 0.00000 -0.10320 -0.10364 -2.37863 D82 0.66747 0.00519 0.00000 -0.06633 -0.06683 0.60064 D83 0.15819 -0.00415 0.00000 -0.01361 -0.01378 0.14441 D84 -3.13503 0.00227 0.00000 0.01111 0.01136 -3.12368 D85 -0.15825 0.00415 0.00000 0.00305 0.00291 -0.15535 D86 3.13422 -0.00227 0.00000 -0.02475 -0.02485 3.10937 Item Value Threshold Converged? Maximum Force 0.075459 0.000450 NO RMS Force 0.014243 0.000300 NO Maximum Displacement 0.149258 0.001800 NO RMS Displacement 0.031642 0.001200 NO Predicted change in Energy=-1.009841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578730 0.540731 0.008483 2 1 0 -2.372746 1.113156 -0.435758 3 6 0 -1.552857 -0.880709 -0.008445 4 1 0 -2.331023 -1.472999 -0.453811 5 6 0 -0.519361 -1.525299 0.735995 6 1 0 -0.368201 -2.581742 0.610829 7 6 0 -0.591494 1.201915 0.785197 8 1 0 -0.405014 2.246582 0.635971 9 6 0 -0.231103 -0.933865 2.066344 10 1 0 0.715513 -1.327385 2.518895 11 1 0 -1.084798 -1.325069 2.681996 12 6 0 -0.247026 0.588224 2.084339 13 1 0 -1.090691 0.947443 2.734233 14 1 0 0.703868 0.993016 2.518025 15 6 0 1.055660 -0.893970 -0.310519 16 1 0 0.835071 -1.414117 -1.227403 17 6 0 1.080008 0.509887 -0.337630 18 1 0 0.809468 1.025809 -1.237783 19 8 0 2.934660 -0.190352 0.820766 20 8 0 2.708786 -2.401751 0.769143 21 8 0 2.733726 2.022682 0.724692 22 6 0 2.197687 -1.332545 0.478922 23 6 0 2.210621 0.955719 0.446853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074933 0.000000 3 C 1.421776 2.197797 0.000000 4 H 2.198811 2.586555 1.074569 0.000000 5 C 2.433108 3.430668 1.427516 2.168061 0.000000 6 H 3.402652 4.331953 2.163429 2.493078 1.074517 7 C 1.419536 2.161357 2.427222 3.422903 2.728611 8 H 2.163626 2.511021 3.393047 4.328096 3.774940 9 C 2.867982 3.877814 2.460611 3.324380 1.484155 10 H 3.880151 4.921743 3.425269 4.259056 2.177801 11 H 3.297400 4.162227 2.766768 3.377609 2.036352 12 C 2.466753 3.338432 2.871011 3.877356 2.521742 13 H 2.798805 3.423443 3.328366 4.190535 3.230143 14 H 3.422370 4.266711 3.871267 4.911578 3.318710 15 C 3.016644 3.974696 2.625983 3.438812 1.993605 16 H 3.342946 4.159796 2.733603 3.259764 2.387840 17 C 2.681350 3.506434 2.995680 3.947210 2.802256 18 H 2.737147 3.282889 3.275159 4.089173 3.488516 19 O 4.643811 5.607722 4.615409 5.567508 3.703989 20 O 5.255435 6.295103 4.591276 5.268573 3.345176 21 O 4.615887 5.315067 5.228955 6.265807 4.813614 22 C 4.241675 5.263740 3.808972 4.625898 2.735982 23 C 3.837131 4.670230 4.212308 5.228422 3.700252 6 7 8 9 10 6 H 0.000000 7 C 3.794249 0.000000 8 H 4.828530 1.071622 0.000000 9 C 2.202911 2.516501 3.491627 0.000000 10 H 2.527561 3.333367 4.192162 1.120599 0.000000 11 H 2.526355 3.197943 4.171931 1.122881 1.807685 12 C 3.497800 1.477513 2.207461 1.522279 2.187437 13 H 4.181624 2.027978 2.561371 2.173542 2.912660 14 H 4.191136 2.173545 2.518566 2.188849 2.320430 15 C 2.392663 2.882090 3.590610 2.703114 2.882556 16 H 2.488033 3.595730 4.290769 3.495159 3.749208 17 C 3.543311 2.129217 2.483808 3.095565 3.415869 18 H 4.221220 2.467014 2.544839 3.979996 4.433845 19 O 4.083101 3.791232 4.138384 3.482289 3.016803 20 O 3.086310 4.886565 5.596471 3.532756 2.861648 21 O 5.552985 3.425552 3.147966 4.396750 4.302941 22 C 2.856865 3.781114 4.428191 2.928802 2.521578 23 C 4.380736 2.833186 2.922951 3.486445 3.426554 11 12 13 14 15 11 H 0.000000 12 C 2.172497 0.000000 13 H 2.273119 1.123909 0.000000 14 H 2.932529 1.120776 1.808111 0.000000 15 C 3.704396 3.103101 4.155495 3.418352 0.000000 16 H 4.356286 4.018450 4.998008 4.454182 1.076982 17 C 4.143861 2.762805 3.786784 2.920559 1.404329 18 H 4.947680 3.513425 4.403823 3.757436 2.146155 19 O 4.572505 3.510830 4.599934 3.042611 2.303372 20 O 4.382867 4.405283 5.432744 4.313088 2.484331 21 O 5.442389 3.576478 4.452029 2.897685 3.520572 22 C 3.953264 3.499049 4.593279 3.434774 1.455950 23 C 4.588861 2.975978 4.016322 2.561533 2.308440 16 17 18 19 20 16 H 0.000000 17 C 2.133889 0.000000 18 H 2.440083 1.072214 0.000000 19 O 3.178187 2.296072 3.198924 0.000000 20 O 2.910743 3.515039 4.402651 2.223504 0.000000 21 O 4.384878 2.480295 2.923668 2.224213 4.424727 22 C 2.185159 2.304456 3.230490 1.401639 1.220103 23 C 3.211136 1.446536 2.192292 1.406244 3.409494 21 22 23 21 O 0.000000 22 C 3.406654 0.000000 23 C 1.220345 2.288526 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361730 0.681081 -0.690194 2 1 0 -3.159129 1.240460 -1.144871 3 6 0 -2.310486 -0.739637 -0.709746 4 1 0 -3.071433 -1.344507 -1.167777 5 6 0 -1.276804 -1.367657 0.048472 6 1 0 -1.105169 -2.420968 -0.076688 7 6 0 -1.397853 1.357735 0.102373 8 1 0 -1.227698 2.405882 -0.041880 9 6 0 -1.018621 -0.774389 1.384171 10 1 0 -0.071946 -1.152218 1.849783 11 1 0 -1.874218 -1.182056 1.986352 12 6 0 -1.061712 0.747136 1.405148 13 1 0 -1.921052 1.089867 2.043302 14 1 0 -0.124596 1.167612 1.853649 15 6 0 0.302014 -0.706151 -0.973390 16 1 0 0.104148 -1.227931 -1.894522 17 6 0 0.301937 0.697977 -0.997171 18 1 0 0.035571 1.211182 -1.900119 19 8 0 2.151460 0.027825 0.186935 20 8 0 1.965497 -2.187087 0.127314 21 8 0 1.912868 2.237191 0.092592 22 6 0 1.439896 -1.126380 -0.168143 23 6 0 1.412845 1.161826 -0.195178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2554654 0.8671362 0.6580695 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8566513237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000309 -0.001736 -0.007426 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.355062968300E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9992 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 -0.000953713 -0.066654577 0.014013867 2 1 -0.007719934 0.005771635 -0.015340077 3 6 -0.002762121 0.065776652 0.015574173 4 1 -0.007703900 -0.005682423 -0.015416773 5 6 0.035027044 0.032690311 -0.031211319 6 1 0.000737463 -0.021132114 0.001193204 7 6 0.034847895 -0.031414922 -0.032211802 8 1 0.001302735 0.021585664 0.000976905 9 6 -0.005720008 -0.000009321 0.010247342 10 1 0.001155202 0.000321266 -0.002648828 11 1 -0.000207122 0.001867769 0.010542949 12 6 -0.005186911 -0.000636711 0.010514529 13 1 0.000218646 -0.002115791 0.010606973 14 1 0.001153620 -0.000226737 -0.002729408 15 6 -0.054321982 -0.047759977 0.009411699 16 1 -0.004081341 -0.014273874 -0.014494939 17 6 -0.053227850 0.047308193 0.008584065 18 1 -0.005101035 0.014482434 -0.014331420 19 8 0.016774620 0.000205501 0.025510851 20 8 -0.001822030 -0.003705399 0.005342531 21 8 -0.001783450 0.003800423 0.005307709 22 6 0.029676164 -0.009460714 0.000409204 23 6 0.029698010 0.009262710 0.000148565 ------------------------------------------------------------------- Cartesian Forces: Max 0.066654577 RMS 0.021576813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047673677 RMS 0.009503164 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05049 0.00073 0.00227 0.00431 0.00934 Eigenvalues --- 0.01127 0.01294 0.01393 0.01880 0.02284 Eigenvalues --- 0.02321 0.02619 0.02871 0.03214 0.03478 Eigenvalues --- 0.03711 0.03716 0.04118 0.04288 0.04395 Eigenvalues --- 0.04468 0.04775 0.05014 0.05296 0.06580 Eigenvalues --- 0.06718 0.07328 0.07750 0.08134 0.08170 Eigenvalues --- 0.08928 0.10172 0.10327 0.10438 0.12342 Eigenvalues --- 0.13619 0.15316 0.17233 0.18468 0.28459 Eigenvalues --- 0.31080 0.32287 0.32358 0.33461 0.35736 Eigenvalues --- 0.38552 0.39595 0.39999 0.40729 0.41309 Eigenvalues --- 0.41534 0.42039 0.42724 0.43754 0.44082 Eigenvalues --- 0.46315 0.48292 0.48977 0.54509 0.60694 Eigenvalues --- 0.72903 1.19467 1.20693 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D6 1 -0.56942 -0.55180 -0.13600 0.13375 -0.12973 D15 D9 D12 D81 D73 1 0.12838 -0.12148 0.12079 0.12001 -0.11776 RFO step: Lambda0=2.589015777D-02 Lambda=-3.97886486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.04377340 RMS(Int)= 0.00186489 Iteration 2 RMS(Cart)= 0.00191407 RMS(Int)= 0.00068088 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00068088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03133 0.01512 0.00000 0.02710 0.02710 2.05843 R2 2.68677 -0.04767 0.00000 -0.05060 -0.05070 2.63607 R3 2.68253 0.01314 0.00000 -0.02267 -0.02275 2.65978 R4 2.03064 0.01510 0.00000 0.02713 0.02713 2.05777 R5 2.69761 0.01284 0.00000 -0.02581 -0.02583 2.67178 R6 2.03054 0.02074 0.00000 0.02937 0.02937 2.05991 R7 2.80465 0.01354 0.00000 0.00505 0.00506 2.80971 R8 3.76737 -0.03002 0.00000 0.17126 0.17123 3.93859 R9 2.02507 0.02113 0.00000 0.03108 0.03108 2.05616 R10 2.79210 0.01389 0.00000 0.00833 0.00828 2.80038 R11 4.02364 -0.03099 0.00000 0.13452 0.13464 4.15828 R12 2.11763 -0.00021 0.00000 0.00112 0.00112 2.11874 R13 2.12194 0.00529 0.00000 0.00809 0.00809 2.13003 R14 2.87669 -0.00648 0.00000 -0.00381 -0.00385 2.87284 R15 2.12388 0.00529 0.00000 0.00772 0.00772 2.13159 R16 2.11796 -0.00016 0.00000 0.00127 0.00127 2.11923 R17 2.03520 0.02007 0.00000 0.01804 0.01804 2.05324 R18 2.65380 0.04055 0.00000 0.01782 0.01904 2.67284 R19 2.75135 0.03790 0.00000 0.03307 0.03344 2.78479 R20 2.02619 0.02029 0.00000 0.01999 0.01999 2.04618 R21 2.73356 0.03775 0.00000 0.03519 0.03545 2.76901 R22 2.64871 0.01971 0.00000 0.00914 0.00829 2.65700 R23 2.65742 0.01975 0.00000 0.00893 0.00802 2.66544 R24 2.30566 0.00375 0.00000 0.00093 0.00093 2.30659 R25 2.30612 0.00377 0.00000 0.00098 0.00098 2.30710 A1 2.14232 -0.00602 0.00000 -0.01864 -0.01938 2.12294 A2 2.08496 0.00198 0.00000 0.01480 0.01412 2.09908 A3 2.04825 0.00442 0.00000 0.01209 0.01126 2.05951 A4 2.14458 -0.00609 0.00000 -0.01857 -0.01933 2.12525 A5 2.04700 0.00459 0.00000 0.01127 0.01052 2.05752 A6 2.08465 0.00187 0.00000 0.01510 0.01441 2.09905 A7 2.07722 0.00418 0.00000 0.01925 0.01761 2.09483 A8 2.01321 -0.00114 0.00000 0.03900 0.03790 2.05111 A9 1.72665 -0.00299 0.00000 -0.03495 -0.03403 1.69262 A10 2.05883 -0.00414 0.00000 -0.01274 -0.01413 2.04469 A11 1.71031 -0.00318 0.00000 -0.03390 -0.03410 1.67621 A12 1.76287 0.00843 0.00000 -0.01531 -0.01508 1.74779 A13 2.09311 0.00436 0.00000 0.01501 0.01374 2.10685 A14 2.03732 -0.00127 0.00000 0.03410 0.03312 2.07044 A15 1.67703 -0.00293 0.00000 -0.02942 -0.02860 1.64843 A16 2.07919 -0.00392 0.00000 -0.01933 -0.02027 2.05893 A17 1.67780 -0.00340 0.00000 -0.03307 -0.03343 1.64437 A18 1.71698 0.00860 0.00000 -0.01046 -0.01028 1.70670 A19 1.96722 -0.00225 0.00000 -0.01287 -0.01258 1.95464 A20 1.77722 0.00883 0.00000 0.03447 0.03477 1.81200 A21 1.98998 -0.00363 0.00000 -0.00400 -0.00482 1.98516 A22 1.87388 -0.00140 0.00000 -0.00753 -0.00758 1.86630 A23 1.93391 0.00327 0.00000 0.00635 0.00658 1.94049 A24 1.91125 -0.00459 0.00000 -0.01539 -0.01528 1.89597 A25 1.99034 -0.00377 0.00000 -0.00330 -0.00420 1.98615 A26 1.77284 0.00903 0.00000 0.03706 0.03738 1.81023 A27 1.96928 -0.00232 0.00000 -0.01533 -0.01498 1.95431 A28 1.91162 -0.00474 0.00000 -0.01687 -0.01678 1.89484 A29 1.93566 0.00347 0.00000 0.00732 0.00756 1.94322 A30 1.87306 -0.00145 0.00000 -0.00776 -0.00779 1.86527 A31 1.70332 -0.00096 0.00000 -0.04431 -0.04276 1.66057 A32 1.91814 -0.00494 0.00000 -0.02245 -0.02252 1.89562 A33 1.81283 0.00670 0.00000 -0.03971 -0.04064 1.77218 A34 2.06000 0.00385 0.00000 0.05389 0.05187 2.11187 A35 2.06779 0.00173 0.00000 0.03415 0.03103 2.09882 A36 1.87339 -0.00586 0.00000 -0.00595 -0.00664 1.86675 A37 1.87666 -0.00459 0.00000 -0.01346 -0.01343 1.86323 A38 1.65916 -0.00116 0.00000 -0.04420 -0.04297 1.61619 A39 1.80023 0.00663 0.00000 -0.03950 -0.04036 1.75986 A40 2.08615 0.00377 0.00000 0.04822 0.04645 2.13261 A41 1.88724 -0.00592 0.00000 -0.01003 -0.01039 1.87684 A42 2.09925 0.00188 0.00000 0.02829 0.02528 2.12453 A43 1.90558 0.00042 0.00000 -0.01166 -0.01190 1.89368 A44 1.87464 0.00605 0.00000 0.01523 0.01575 1.89040 A45 2.37680 -0.00290 0.00000 -0.01005 -0.01116 2.36564 A46 2.02178 -0.00226 0.00000 0.00293 0.00187 2.02365 A47 1.87071 0.00607 0.00000 0.01712 0.01750 1.88821 A48 2.38616 -0.00285 0.00000 -0.01139 -0.01242 2.37374 A49 2.01675 -0.00237 0.00000 0.00220 0.00122 2.01796 D1 -0.01520 0.00006 0.00000 0.00236 0.00237 -0.01282 D2 -3.02937 -0.00349 0.00000 -0.07001 -0.06908 -3.09845 D3 2.99292 0.00353 0.00000 0.07521 0.07427 3.06719 D4 -0.02125 -0.00001 0.00000 0.00284 0.00282 -0.01843 D5 -0.40524 0.00385 0.00000 0.05278 0.05248 -0.35276 D6 2.33049 0.00072 0.00000 0.12644 0.12740 2.45789 D7 -2.16243 0.00867 0.00000 0.10618 0.10651 -2.05592 D8 2.86526 0.00114 0.00000 -0.01491 -0.01573 2.84953 D9 -0.68220 -0.00199 0.00000 0.05876 0.05919 -0.62300 D10 1.10807 0.00596 0.00000 0.03849 0.03830 1.14637 D11 -2.96092 -0.00129 0.00000 0.01961 0.02058 -2.94034 D12 0.72383 0.00210 0.00000 -0.06063 -0.06121 0.66262 D13 -1.13938 -0.00561 0.00000 -0.03606 -0.03576 -1.17514 D14 0.30353 -0.00409 0.00000 -0.04760 -0.04719 0.25634 D15 -2.29490 -0.00070 0.00000 -0.12784 -0.12898 -2.42388 D16 2.12507 -0.00841 0.00000 -0.10328 -0.10353 2.02154 D17 -2.93230 0.00184 0.00000 0.06958 0.06952 -2.86278 D18 1.34859 -0.00049 0.00000 0.06458 0.06450 1.41309 D19 -0.70788 0.00128 0.00000 0.06364 0.06360 -0.64428 D20 0.74647 0.00250 0.00000 -0.01997 -0.01964 0.72683 D21 -1.25582 0.00017 0.00000 -0.02497 -0.02466 -1.28048 D22 2.97089 0.00194 0.00000 -0.02591 -0.02556 2.94533 D23 -1.09111 0.00261 0.00000 0.03384 0.03366 -1.05744 D24 -3.09340 0.00028 0.00000 0.02884 0.02864 -3.06476 D25 1.13331 0.00205 0.00000 0.02789 0.02774 1.16105 D26 -1.15593 -0.00363 0.00000 -0.01996 -0.01999 -1.17592 D27 1.00016 -0.00173 0.00000 0.00913 0.00852 1.00868 D28 2.99979 -0.00721 0.00000 -0.02781 -0.02744 2.97235 D29 0.95924 -0.00089 0.00000 -0.01801 -0.01766 0.94158 D30 3.11534 0.00100 0.00000 0.01108 0.01084 3.12618 D31 -1.16822 -0.00448 0.00000 -0.02586 -0.02512 -1.19333 D32 3.06484 -0.00389 0.00000 -0.04622 -0.04597 3.01887 D33 -1.06225 -0.00200 0.00000 -0.01712 -0.01746 -1.07972 D34 0.93738 -0.00748 0.00000 -0.05406 -0.05342 0.88395 D35 0.65247 -0.00125 0.00000 -0.06272 -0.06257 0.58990 D36 -1.40193 0.00063 0.00000 -0.06378 -0.06358 -1.46551 D37 2.88148 -0.00174 0.00000 -0.06898 -0.06878 2.81270 D38 -2.89162 -0.00235 0.00000 0.01852 0.01810 -2.87352 D39 1.33717 -0.00047 0.00000 0.01746 0.01709 1.35426 D40 -0.66260 -0.00285 0.00000 0.01226 0.01189 -0.65071 D41 -1.11372 -0.00224 0.00000 -0.03182 -0.03174 -1.14546 D42 3.11507 -0.00036 0.00000 -0.03287 -0.03275 3.08232 D43 1.11530 -0.00273 0.00000 -0.03808 -0.03795 1.07735 D44 -1.01656 0.00197 0.00000 -0.00906 -0.00841 -1.02497 D45 1.13282 0.00415 0.00000 0.02027 0.02023 1.15305 D46 -3.00855 0.00744 0.00000 0.02534 0.02519 -2.98337 D47 -3.12959 -0.00130 0.00000 -0.01258 -0.01234 3.14125 D48 -0.98022 0.00089 0.00000 0.01675 0.01630 -0.96392 D49 1.16159 0.00418 0.00000 0.02182 0.02126 1.18286 D50 1.04683 0.00172 0.00000 0.01738 0.01760 1.06443 D51 -3.08698 0.00391 0.00000 0.04672 0.04624 -3.04074 D52 -0.94517 0.00720 0.00000 0.05178 0.05120 -0.89396 D53 0.03428 -0.00007 0.00000 -0.00202 -0.00198 0.03229 D54 2.00715 0.00592 0.00000 0.03121 0.03109 2.03824 D55 -2.21189 0.00328 0.00000 0.01557 0.01564 -2.19624 D56 2.27575 -0.00337 0.00000 -0.01759 -0.01762 2.25813 D57 -2.03456 0.00261 0.00000 0.01564 0.01545 -2.01911 D58 0.02959 -0.00002 0.00000 0.00000 0.00001 0.02960 D59 -1.94357 -0.00597 0.00000 -0.03256 -0.03242 -1.97599 D60 0.02930 0.00001 0.00000 0.00066 0.00065 0.02995 D61 2.09345 -0.00262 0.00000 -0.01497 -0.01479 2.07866 D62 0.00940 -0.00015 0.00000 -0.00063 -0.00056 0.00884 D63 -1.85063 0.00257 0.00000 0.03993 0.04063 -1.81000 D64 1.94241 0.00257 0.00000 -0.05698 -0.05707 1.88534 D65 1.93984 -0.00260 0.00000 -0.04136 -0.04215 1.89768 D66 0.07981 0.00012 0.00000 -0.00080 -0.00097 0.07884 D67 -2.41034 0.00012 0.00000 -0.09770 -0.09867 -2.50900 D68 -1.95124 -0.00254 0.00000 0.05982 0.06003 -1.89121 D69 2.47192 0.00018 0.00000 0.10038 0.10122 2.57314 D70 -0.01822 0.00019 0.00000 0.00347 0.00352 -0.01471 D71 -2.10757 0.00753 0.00000 0.05983 0.05920 -2.04837 D72 1.19875 0.00021 0.00000 -0.00779 -0.00833 1.19042 D73 2.31190 0.00367 0.00000 0.12465 0.12517 2.43707 D74 -0.66496 -0.00365 0.00000 0.05702 0.05764 -0.60732 D75 -0.07630 0.00257 0.00000 0.01314 0.01327 -0.06303 D76 -3.05316 -0.00475 0.00000 -0.05448 -0.05426 -3.10742 D77 2.09006 -0.00712 0.00000 -0.05555 -0.05490 2.03517 D78 -1.21386 0.00004 0.00000 0.01236 0.01294 -1.20091 D79 0.10574 -0.00265 0.00000 -0.01823 -0.01852 0.08722 D80 3.08500 0.00451 0.00000 0.04968 0.04932 3.13432 D81 -2.37863 -0.00345 0.00000 -0.12464 -0.12510 -2.50373 D82 0.60064 0.00372 0.00000 -0.05673 -0.05726 0.54337 D83 0.14441 -0.00400 0.00000 -0.02590 -0.02602 0.11839 D84 -3.12368 0.00136 0.00000 0.02432 0.02481 -3.09887 D85 -0.15535 0.00398 0.00000 0.02766 0.02787 -0.12748 D86 3.10937 -0.00120 0.00000 -0.02203 -0.02252 3.08686 Item Value Threshold Converged? Maximum Force 0.047674 0.000450 NO RMS Force 0.009503 0.000300 NO Maximum Displacement 0.167251 0.001800 NO RMS Displacement 0.043594 0.001200 NO Predicted change in Energy=-6.928601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580977 0.526307 0.009800 2 1 0 -2.343483 1.091885 -0.524263 3 6 0 -1.559358 -0.868387 -0.005748 4 1 0 -2.309665 -1.447443 -0.541934 5 6 0 -0.565926 -1.522926 0.758212 6 1 0 -0.393895 -2.591473 0.628438 7 6 0 -0.627788 1.193183 0.802110 8 1 0 -0.419678 2.250179 0.649312 9 6 0 -0.215446 -0.934596 2.077950 10 1 0 0.754194 -1.336115 2.472474 11 1 0 -1.028524 -1.307822 2.763592 12 6 0 -0.227263 0.585524 2.092982 13 1 0 -1.025807 0.931408 2.810657 14 1 0 0.746613 0.997503 2.466465 15 6 0 1.072465 -0.898588 -0.368653 16 1 0 0.805407 -1.469729 -1.253537 17 6 0 1.091377 0.515488 -0.392566 18 1 0 0.775178 1.082016 -1.259459 19 8 0 2.911981 -0.186285 0.880082 20 8 0 2.667651 -2.401212 0.825788 21 8 0 2.683977 2.029113 0.783911 22 6 0 2.196373 -1.329134 0.481695 23 6 0 2.204616 0.956466 0.452025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089273 0.000000 3 C 1.394948 2.174023 0.000000 4 H 2.175106 2.539615 1.088927 0.000000 5 C 2.406202 3.411992 1.413847 2.176397 0.000000 6 H 3.392997 4.323972 2.174746 2.519672 1.090059 7 C 1.407497 2.170975 2.402192 3.407061 2.717168 8 H 2.174702 2.533762 3.384292 4.320131 3.777509 9 C 2.876832 3.925134 2.480379 3.393015 1.486834 10 H 3.871228 4.946839 3.422408 4.299567 2.171706 11 H 3.354491 4.277581 2.853792 3.547861 2.069255 12 C 2.485095 3.403639 2.879757 3.925829 2.518306 13 H 2.883942 3.589389 3.384682 4.306632 3.232302 14 H 3.416857 4.301402 3.861462 4.936503 3.315637 15 C 3.035508 3.956626 2.656897 3.430753 2.084214 16 H 3.357828 4.124223 2.740567 3.195395 2.435266 17 C 2.702498 3.485375 3.015151 3.929694 2.868114 18 H 2.733367 3.204162 3.290277 4.053302 3.557426 19 O 4.631614 5.588005 4.608994 5.556818 3.727908 20 O 5.223701 6.255863 4.572593 5.249191 3.351413 21 O 4.587756 5.278737 5.198553 6.227420 4.814510 22 C 4.234823 5.242478 3.815155 4.622358 2.782860 23 C 3.835533 4.653674 4.207986 5.210131 3.730554 6 7 8 9 10 6 H 0.000000 7 C 3.795851 0.000000 8 H 4.841766 1.088071 0.000000 9 C 2.208658 2.515003 3.496500 0.000000 10 H 2.508884 3.331267 4.190871 1.121190 0.000000 11 H 2.570875 3.203596 4.183329 1.127164 1.806553 12 C 3.502280 1.481897 2.211850 1.520241 2.190883 13 H 4.191906 2.064269 2.603451 2.162294 2.902487 14 H 4.190448 2.167337 2.496293 2.193060 2.333638 15 C 2.451583 2.938886 3.630080 2.765118 2.892184 16 H 2.497692 3.656615 4.354238 3.525240 3.728757 17 C 3.591892 2.200466 2.525461 3.148648 3.427912 18 H 4.292483 2.496145 2.536867 4.023228 4.446923 19 O 4.095982 3.799865 4.133952 3.431568 2.917853 20 O 3.073795 4.876490 5.585534 3.468591 2.739950 21 O 5.554033 3.415684 3.114427 4.343358 4.230847 22 C 2.885225 3.800084 4.436586 2.919000 2.458278 23 C 4.401278 2.863758 2.932496 3.475119 3.382583 11 12 13 14 15 11 H 0.000000 12 C 2.162521 0.000000 13 H 2.239726 1.127991 0.000000 14 H 2.924709 1.121451 1.806740 0.000000 15 C 3.793756 3.154605 4.226067 3.426257 0.000000 16 H 4.418919 4.060747 5.063247 4.464203 1.086527 17 C 4.216607 2.814546 3.862136 2.919805 1.414405 18 H 5.014938 3.534155 4.453321 3.726992 2.191964 19 O 4.509217 3.452777 4.525763 2.933732 2.334638 20 O 4.314198 4.348207 5.356089 4.234794 2.495834 21 O 5.370003 3.503274 4.367510 2.765607 3.535082 22 C 3.950629 3.483701 4.573462 3.384429 1.473646 23 C 4.574225 2.957089 3.999926 2.487052 2.323038 16 17 18 19 20 16 H 0.000000 17 C 2.182690 0.000000 18 H 2.551931 1.082792 0.000000 19 O 3.261473 2.329531 3.279047 0.000000 20 O 2.942652 3.532162 4.479128 2.229024 0.000000 21 O 4.463419 2.492295 2.952265 2.229175 4.430553 22 C 2.228359 2.321202 3.296219 1.406026 1.220596 23 C 3.279199 1.465297 2.233436 1.410488 3.410000 21 22 23 21 O 0.000000 22 C 3.406892 0.000000 23 C 1.220863 2.285807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362325 0.671776 -0.662850 2 1 0 -3.133900 1.226852 -1.194902 3 6 0 -2.319304 -0.722381 -0.681772 4 1 0 -3.061105 -1.311608 -1.218712 5 6 0 -1.315260 -1.363411 0.079766 6 1 0 -1.126956 -2.428876 -0.052726 7 6 0 -1.418788 1.351315 0.130253 8 1 0 -1.227070 2.411746 -0.020177 9 6 0 -0.972688 -0.772927 1.400618 10 1 0 0.003353 -1.160449 1.793350 11 1 0 -1.779330 -1.160237 2.086050 12 6 0 -1.007834 0.746792 1.419318 13 1 0 -1.810959 1.078651 2.138501 14 1 0 -0.040069 1.172785 1.792964 15 6 0 0.312349 -0.711287 -1.046985 16 1 0 0.053310 -1.284343 -1.933014 17 6 0 0.309522 0.702966 -1.067511 18 1 0 -0.016109 1.266644 -1.932769 19 8 0 2.141816 0.026195 0.201897 20 8 0 1.931482 -2.192087 0.142480 21 8 0 1.879731 2.238053 0.111253 22 6 0 1.443491 -1.126553 -0.198630 23 6 0 1.416606 1.158968 -0.222807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2400258 0.8674222 0.6628134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0779122129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000163 -0.004782 0.000713 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.426992422833E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9991 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 -0.003382715 -0.017262209 0.012173195 2 1 -0.000010032 0.002830518 -0.009853428 3 6 -0.003157190 0.016653760 0.012839862 4 1 -0.000029308 -0.002589863 -0.009985112 5 6 0.017918151 0.013966911 -0.018601432 6 1 -0.000854002 -0.008978379 0.001378291 7 6 0.021627381 -0.014829911 -0.021586521 8 1 -0.001476214 0.009603019 0.001839062 9 6 -0.005314179 -0.001610409 0.004765219 10 1 0.000853785 0.000670335 -0.001745921 11 1 0.001533096 0.000573770 0.005202836 12 6 -0.005519558 0.001522222 0.005527838 13 1 0.001808486 -0.000559544 0.005155917 14 1 0.000926178 -0.000741039 -0.001846417 15 6 -0.023853936 -0.012433919 0.002873722 16 1 -0.002749094 -0.007711452 -0.003927983 17 6 -0.026370254 0.012814235 0.005251693 18 1 -0.002735916 0.007808480 -0.004108234 19 8 0.003422951 0.000317148 0.014253761 20 8 -0.001560403 -0.001383378 0.002590180 21 8 -0.001607413 0.001379901 0.002557368 22 6 0.015171848 -0.003875924 -0.002412481 23 6 0.015358337 0.003835728 -0.002341415 ------------------------------------------------------------------- Cartesian Forces: Max 0.026370254 RMS 0.009352181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017251281 RMS 0.003840595 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06067 0.00066 0.00225 0.00430 0.00946 Eigenvalues --- 0.01127 0.01293 0.01381 0.01877 0.02278 Eigenvalues --- 0.02417 0.02613 0.02863 0.03212 0.03600 Eigenvalues --- 0.03705 0.03719 0.04114 0.04321 0.04394 Eigenvalues --- 0.04455 0.04755 0.04950 0.05282 0.06523 Eigenvalues --- 0.06701 0.07318 0.07795 0.08167 0.08228 Eigenvalues --- 0.08917 0.10114 0.10344 0.10358 0.12306 Eigenvalues --- 0.13579 0.15258 0.17156 0.18413 0.28572 Eigenvalues --- 0.31067 0.32287 0.32362 0.33457 0.35970 Eigenvalues --- 0.38550 0.39583 0.39989 0.40765 0.41254 Eigenvalues --- 0.41524 0.42033 0.42779 0.43677 0.44070 Eigenvalues --- 0.46307 0.48273 0.48967 0.54461 0.60686 Eigenvalues --- 0.72768 1.19466 1.20685 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D6 D69 1 -0.57509 -0.53503 0.13979 -0.13835 -0.13482 D67 D73 D81 D12 D9 1 0.13461 -0.12740 0.12607 0.12324 -0.12147 RFO step: Lambda0=5.614898588D-03 Lambda=-1.47126871D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05115929 RMS(Int)= 0.00280487 Iteration 2 RMS(Cart)= 0.00265443 RMS(Int)= 0.00086288 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00086285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05843 0.00631 0.00000 0.01663 0.01663 2.07505 R2 2.63607 -0.01086 0.00000 0.01043 0.01140 2.64747 R3 2.65978 0.00268 0.00000 -0.02183 -0.02143 2.63836 R4 2.05777 0.00631 0.00000 0.01711 0.01711 2.07488 R5 2.67178 0.00218 0.00000 -0.03376 -0.03326 2.63853 R6 2.05991 0.00850 0.00000 0.02023 0.02023 2.08014 R7 2.80971 0.00621 0.00000 0.00373 0.00373 2.81344 R8 3.93859 -0.01481 0.00000 0.14935 0.14889 4.08749 R9 2.05616 0.00879 0.00000 0.02502 0.02502 2.08118 R10 2.80038 0.00650 0.00000 0.01290 0.01268 2.81306 R11 4.15828 -0.01725 0.00000 -0.03388 -0.03384 4.12444 R12 2.11874 -0.00012 0.00000 0.00262 0.00262 2.12136 R13 2.13003 0.00187 0.00000 0.00123 0.00123 2.13126 R14 2.87284 -0.00074 0.00000 0.00331 0.00304 2.87588 R15 2.13159 0.00183 0.00000 -0.00069 -0.00069 2.13090 R16 2.11923 -0.00008 0.00000 0.00286 0.00286 2.12209 R17 2.05324 0.00793 0.00000 0.01059 0.01059 2.06383 R18 2.67284 0.01321 0.00000 -0.00625 -0.00639 2.66645 R19 2.78479 0.01600 0.00000 0.02368 0.02413 2.80892 R20 2.04618 0.00817 0.00000 0.01777 0.01777 2.06395 R21 2.76901 0.01606 0.00000 0.03476 0.03463 2.80364 R22 2.65700 0.00704 0.00000 0.00610 0.00584 2.66285 R23 2.66544 0.00686 0.00000 -0.00042 -0.00106 2.66437 R24 2.30659 0.00134 0.00000 -0.00011 -0.00011 2.30648 R25 2.30710 0.00128 0.00000 -0.00033 -0.00033 2.30676 A1 2.12294 -0.00158 0.00000 -0.00950 -0.01313 2.10981 A2 2.09908 0.00065 0.00000 0.01464 0.01087 2.10995 A3 2.05951 0.00111 0.00000 0.00221 0.00146 2.06098 A4 2.12525 -0.00161 0.00000 -0.01083 -0.01442 2.11083 A5 2.05752 0.00117 0.00000 0.00220 0.00165 2.05917 A6 2.09905 0.00061 0.00000 0.01517 0.01147 2.11052 A7 2.09483 0.00132 0.00000 0.01291 0.01165 2.10647 A8 2.05111 0.00005 0.00000 0.03373 0.03304 2.08415 A9 1.69262 -0.00199 0.00000 -0.05386 -0.05317 1.63945 A10 2.04469 -0.00171 0.00000 -0.01469 -0.01564 2.02905 A11 1.67621 -0.00045 0.00000 -0.00582 -0.00590 1.67031 A12 1.74779 0.00331 0.00000 -0.01068 -0.01015 1.73764 A13 2.10685 0.00139 0.00000 0.00557 0.00559 2.11244 A14 2.07044 -0.00019 0.00000 0.01927 0.01925 2.08969 A15 1.64843 -0.00168 0.00000 -0.02306 -0.02296 1.62547 A16 2.05893 -0.00162 0.00000 -0.02544 -0.02549 2.03343 A17 1.64437 -0.00055 0.00000 0.00762 0.00750 1.65187 A18 1.70670 0.00364 0.00000 0.01785 0.01840 1.72510 A19 1.95464 -0.00127 0.00000 -0.01709 -0.01739 1.93725 A20 1.81200 0.00447 0.00000 0.04018 0.04031 1.85231 A21 1.98516 -0.00145 0.00000 -0.00258 -0.00267 1.98249 A22 1.86630 -0.00077 0.00000 -0.00794 -0.00776 1.85854 A23 1.94049 0.00065 0.00000 -0.00885 -0.00904 1.93145 A24 1.89597 -0.00139 0.00000 -0.00021 -0.00059 1.89538 A25 1.98615 -0.00151 0.00000 -0.00326 -0.00368 1.98246 A26 1.81023 0.00469 0.00000 0.04799 0.04790 1.85812 A27 1.95431 -0.00141 0.00000 -0.02283 -0.02272 1.93158 A28 1.89484 -0.00155 0.00000 -0.00244 -0.00267 1.89217 A29 1.94322 0.00082 0.00000 -0.00759 -0.00799 1.93523 A30 1.86527 -0.00078 0.00000 -0.00760 -0.00736 1.85791 A31 1.66057 -0.00118 0.00000 -0.05999 -0.05840 1.60216 A32 1.89562 -0.00120 0.00000 -0.02265 -0.02294 1.87268 A33 1.77218 0.00195 0.00000 -0.02906 -0.02907 1.74311 A34 2.11187 0.00240 0.00000 0.06523 0.06330 2.17517 A35 2.09882 0.00036 0.00000 0.00942 0.00539 2.10421 A36 1.86675 -0.00235 0.00000 0.00003 -0.00099 1.86576 A37 1.86323 -0.00052 0.00000 0.01457 0.01437 1.87759 A38 1.61619 -0.00134 0.00000 -0.04559 -0.04561 1.57058 A39 1.75986 0.00182 0.00000 -0.02727 -0.02760 1.73226 A40 2.13261 0.00225 0.00000 0.04933 0.04900 2.18161 A41 1.87684 -0.00234 0.00000 -0.00748 -0.00713 1.86972 A42 2.12453 0.00026 0.00000 -0.00759 -0.00952 2.11501 A43 1.89368 -0.00066 0.00000 -0.00875 -0.00945 1.88422 A44 1.89040 0.00290 0.00000 0.01165 0.01145 1.90185 A45 2.36564 -0.00171 0.00000 -0.01021 -0.01128 2.35436 A46 2.02365 -0.00088 0.00000 0.00428 0.00321 2.02686 A47 1.88821 0.00292 0.00000 0.01418 0.01313 1.90135 A48 2.37374 -0.00172 0.00000 -0.01655 -0.01717 2.35657 A49 2.01796 -0.00090 0.00000 0.00782 0.00722 2.02518 D1 -0.01282 0.00016 0.00000 0.01296 0.01305 0.00023 D2 -3.09845 -0.00332 0.00000 -0.12197 -0.12047 3.06426 D3 3.06719 0.00357 0.00000 0.15043 0.14904 -3.06695 D4 -0.01843 0.00009 0.00000 0.01550 0.01552 -0.00291 D5 -0.35276 0.00380 0.00000 0.16842 0.16888 -0.18388 D6 2.45789 0.00204 0.00000 0.16160 0.16184 2.61973 D7 -2.05592 0.00525 0.00000 0.17266 0.17330 -1.88261 D8 2.84953 0.00051 0.00000 0.03379 0.03375 2.88328 D9 -0.62300 -0.00124 0.00000 0.02696 0.02671 -0.59629 D10 1.14637 0.00196 0.00000 0.03802 0.03818 1.18455 D11 -2.94034 -0.00014 0.00000 0.01900 0.01981 -2.92053 D12 0.66262 0.00113 0.00000 -0.05201 -0.05235 0.61027 D13 -1.17514 -0.00158 0.00000 -0.01782 -0.01732 -1.19246 D14 0.25634 -0.00349 0.00000 -0.11297 -0.11282 0.14352 D15 -2.42388 -0.00222 0.00000 -0.18397 -0.18499 -2.60887 D16 2.02154 -0.00493 0.00000 -0.14978 -0.14996 1.87159 D17 -2.86278 0.00124 0.00000 0.07930 0.07922 -2.78355 D18 1.41309 0.00022 0.00000 0.07395 0.07411 1.48720 D19 -0.64428 -0.00017 0.00000 0.05030 0.05029 -0.59399 D20 0.72683 0.00168 0.00000 0.00346 0.00360 0.73043 D21 -1.28048 0.00066 0.00000 -0.00190 -0.00152 -1.28200 D22 2.94533 0.00027 0.00000 -0.02555 -0.02534 2.91999 D23 -1.05744 0.00085 0.00000 0.02056 0.02039 -1.03705 D24 -3.06476 -0.00018 0.00000 0.01521 0.01528 -3.04948 D25 1.16105 -0.00056 0.00000 -0.00844 -0.00854 1.15251 D26 -1.17592 -0.00178 0.00000 -0.02068 -0.02059 -1.19651 D27 1.00868 -0.00009 0.00000 0.01539 0.01565 1.02433 D28 2.97235 -0.00227 0.00000 -0.00579 -0.00547 2.96688 D29 0.94158 -0.00092 0.00000 -0.01933 -0.01923 0.92235 D30 3.12618 0.00077 0.00000 0.01675 0.01701 -3.13999 D31 -1.19333 -0.00141 0.00000 -0.00443 -0.00411 -1.19744 D32 3.01887 -0.00209 0.00000 -0.03848 -0.03908 2.97979 D33 -1.07972 -0.00040 0.00000 -0.00240 -0.00284 -1.08256 D34 0.88395 -0.00258 0.00000 -0.02358 -0.02396 0.86000 D35 0.58990 0.00030 0.00000 -0.02801 -0.02764 0.56225 D36 -1.46551 -0.00001 0.00000 -0.05349 -0.05331 -1.51882 D37 2.81270 -0.00107 0.00000 -0.06095 -0.06042 2.75228 D38 -2.87352 -0.00084 0.00000 -0.02902 -0.02891 -2.90242 D39 1.35426 -0.00115 0.00000 -0.05451 -0.05457 1.29969 D40 -0.65071 -0.00221 0.00000 -0.06196 -0.06169 -0.71240 D41 -1.14546 0.00020 0.00000 -0.01591 -0.01620 -1.16165 D42 3.08232 -0.00011 0.00000 -0.04139 -0.04186 3.04046 D43 1.07735 -0.00117 0.00000 -0.04885 -0.04897 1.02837 D44 -1.02497 0.00027 0.00000 -0.01532 -0.01506 -1.04003 D45 1.15305 0.00202 0.00000 0.02353 0.02316 1.17621 D46 -2.98337 0.00228 0.00000 -0.00093 -0.00065 -2.98402 D47 3.14125 -0.00084 0.00000 -0.01891 -0.01864 3.12261 D48 -0.96392 0.00092 0.00000 0.01994 0.01958 -0.94433 D49 1.18286 0.00117 0.00000 -0.00452 -0.00423 1.17863 D50 1.06443 0.00035 0.00000 0.00273 0.00285 1.06728 D51 -3.04074 0.00210 0.00000 0.04158 0.04107 -2.99967 D52 -0.89396 0.00235 0.00000 0.01712 0.01726 -0.87671 D53 0.03229 -0.00016 0.00000 -0.01351 -0.01316 0.01913 D54 2.03824 0.00376 0.00000 0.04231 0.04241 2.08065 D55 -2.19624 0.00234 0.00000 0.02712 0.02729 -2.16895 D56 2.25813 -0.00254 0.00000 -0.04660 -0.04635 2.21178 D57 -2.01911 0.00138 0.00000 0.00922 0.00922 -2.00989 D58 0.02960 -0.00004 0.00000 -0.00596 -0.00590 0.02370 D59 -1.97599 -0.00395 0.00000 -0.06154 -0.06130 -2.03729 D60 0.02995 -0.00002 0.00000 -0.00572 -0.00573 0.02423 D61 2.07866 -0.00145 0.00000 -0.02091 -0.02085 2.05781 D62 0.00884 -0.00006 0.00000 0.00024 0.00068 0.00952 D63 -1.81000 0.00096 0.00000 0.02446 0.02535 -1.78465 D64 1.88534 0.00079 0.00000 -0.02742 -0.02739 1.85796 D65 1.89768 -0.00115 0.00000 -0.05800 -0.05955 1.83813 D66 0.07884 -0.00013 0.00000 -0.03379 -0.03488 0.04396 D67 -2.50900 -0.00030 0.00000 -0.08566 -0.08762 -2.59662 D68 -1.89121 -0.00068 0.00000 0.04333 0.04374 -1.84747 D69 2.57314 0.00034 0.00000 0.06754 0.06841 2.64154 D70 -0.01471 0.00017 0.00000 0.01566 0.01567 0.00096 D71 -2.04837 0.00320 0.00000 0.06439 0.06460 -1.98377 D72 1.19042 -0.00117 0.00000 -0.01567 -0.01513 1.17529 D73 2.43707 0.00324 0.00000 0.15236 0.15134 2.58842 D74 -0.60732 -0.00113 0.00000 0.07231 0.07161 -0.53571 D75 -0.06303 0.00186 0.00000 0.02708 0.02723 -0.03580 D76 -3.10742 -0.00251 0.00000 -0.05297 -0.05250 3.12326 D77 2.03517 -0.00264 0.00000 -0.05022 -0.05080 1.98436 D78 -1.20091 0.00158 0.00000 0.02936 0.02886 -1.17205 D79 0.08722 -0.00204 0.00000 -0.05243 -0.05306 0.03415 D80 3.13432 0.00217 0.00000 0.02714 0.02660 -3.12226 D81 -2.50373 -0.00298 0.00000 -0.12590 -0.12582 -2.62955 D82 0.54337 0.00124 0.00000 -0.04632 -0.04615 0.49722 D83 0.11839 -0.00313 0.00000 -0.06101 -0.06118 0.05720 D84 -3.09887 0.00017 0.00000 0.00028 0.00069 -3.09817 D85 -0.12748 0.00320 0.00000 0.07058 0.07089 -0.05659 D86 3.08686 0.00006 0.00000 0.01092 0.00981 3.09666 Item Value Threshold Converged? Maximum Force 0.017251 0.000450 NO RMS Force 0.003841 0.000300 NO Maximum Displacement 0.238943 0.001800 NO RMS Displacement 0.051054 0.001200 NO Predicted change in Energy=-6.607615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559604 0.523338 0.007966 2 1 0 -2.232563 1.088172 -0.650706 3 6 0 -1.556718 -0.877628 0.002464 4 1 0 -2.226736 -1.440955 -0.660330 5 6 0 -0.612206 -1.533908 0.794108 6 1 0 -0.428217 -2.612249 0.671595 7 6 0 -0.621077 1.179435 0.806692 8 1 0 -0.413004 2.252630 0.673112 9 6 0 -0.216836 -0.942727 2.102061 10 1 0 0.774304 -1.345312 2.442272 11 1 0 -0.981158 -1.299197 2.850862 12 6 0 -0.207860 0.579094 2.104690 13 1 0 -0.950259 0.938334 2.873669 14 1 0 0.794688 0.972885 2.422294 15 6 0 1.064444 -0.891439 -0.411989 16 1 0 0.746249 -1.516819 -1.248887 17 6 0 1.060321 0.519562 -0.418473 18 1 0 0.703458 1.141150 -1.242592 19 8 0 2.863571 -0.171029 0.929950 20 8 0 2.631949 -2.390847 0.834939 21 8 0 2.614792 2.045378 0.809899 22 6 0 2.186883 -1.316248 0.464995 23 6 0 2.177602 0.963737 0.450741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098071 0.000000 3 C 1.400980 2.178937 0.000000 4 H 2.179480 2.529152 1.097979 0.000000 5 C 2.397466 3.404167 1.396247 2.175026 0.000000 6 H 3.398874 4.324033 2.174893 2.525990 1.100763 7 C 1.396158 2.174678 2.398690 3.405399 2.713387 8 H 2.178890 2.533624 3.399466 4.325536 3.793704 9 C 2.887491 3.970571 2.491552 3.452352 1.488810 10 H 3.855493 4.952737 3.406620 4.317584 2.162042 11 H 3.426119 4.418882 2.936386 3.728275 2.102725 12 C 2.495310 3.456992 2.891507 3.975148 2.519107 13 H 2.959017 3.753396 3.450990 4.447423 3.248206 14 H 3.402023 4.315190 3.848257 4.945523 3.303688 15 C 3.010579 3.853064 2.653762 3.345969 2.163005 16 H 3.325489 4.002139 2.697795 3.031632 2.453471 17 C 2.654406 3.349677 2.996368 3.834954 2.912806 18 H 2.658390 2.995556 3.276282 3.948713 3.610409 19 O 4.571288 5.482212 4.571484 5.482056 3.735896 20 O 5.171603 6.162321 4.530759 5.171552 3.355675 21 O 4.515006 5.152325 5.157267 6.144630 4.819237 22 C 4.198704 5.153399 3.797482 4.556528 2.826763 23 C 3.789025 4.547332 4.187687 5.139574 3.760207 6 7 8 9 10 6 H 0.000000 7 C 3.798988 0.000000 8 H 4.864903 1.101311 0.000000 9 C 2.208669 2.518921 3.505807 0.000000 10 H 2.487264 3.316106 4.181484 1.122576 0.000000 11 H 2.603661 3.232940 4.204862 1.127812 1.802975 12 C 3.505280 1.488609 2.211836 1.521850 2.186766 13 H 4.210499 2.106866 2.618868 2.161407 2.894004 14 H 4.172964 2.158060 2.481109 2.189817 2.318372 15 C 2.522574 2.935078 3.639432 2.822190 2.904649 16 H 2.503515 3.655786 4.387105 3.533549 3.695248 17 C 3.634864 2.182559 2.523047 3.181590 3.426868 18 H 4.362660 2.440374 2.480282 4.046750 4.445867 19 O 4.106357 3.739214 4.083630 3.385007 2.833918 20 O 3.072510 4.830103 5.555160 3.437765 2.669740 21 O 5.565295 3.349734 3.037961 4.314692 4.189130 22 C 2.925927 3.772244 4.420363 2.932127 2.430195 23 C 4.430208 2.829458 2.902057 3.477757 3.356657 11 12 13 14 15 11 H 0.000000 12 C 2.163964 0.000000 13 H 2.237861 1.127626 0.000000 14 H 2.915416 1.122962 1.802712 0.000000 15 C 3.872589 3.180393 4.266456 3.403180 0.000000 16 H 4.454125 4.068127 5.089341 4.436050 1.092130 17 C 4.261932 2.824567 3.880207 2.888948 1.411022 18 H 5.054659 3.514356 4.440667 3.669881 2.225225 19 O 4.443490 3.372890 4.421994 2.795695 2.357254 20 O 4.279040 4.300853 5.298310 4.148484 2.502024 21 O 5.318135 3.434215 4.265475 2.657600 3.538570 22 C 3.965997 3.466369 4.552638 3.318035 1.486416 23 C 4.567188 2.928126 3.956607 2.408227 2.329184 16 17 18 19 20 16 H 0.000000 17 C 2.221504 0.000000 18 H 2.658321 1.092197 0.000000 19 O 3.322881 2.355180 3.332843 0.000000 20 O 2.943148 3.537165 4.528820 2.233891 0.000000 21 O 4.518772 2.500678 2.946785 2.233554 4.436329 22 C 2.247898 2.328058 3.339941 1.409119 1.220535 23 C 3.330265 1.483624 2.252099 1.409925 3.406945 21 22 23 21 O 0.000000 22 C 3.406257 0.000000 23 C 1.220687 2.280048 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321568 0.700820 -0.650259 2 1 0 -3.001346 1.267386 -1.300387 3 6 0 -2.316793 -0.700107 -0.661537 4 1 0 -2.992105 -1.261670 -1.320443 5 6 0 -1.364123 -1.358275 0.118682 6 1 0 -1.179777 -2.435843 -0.009943 7 6 0 -1.376636 1.354978 0.142482 8 1 0 -1.171288 2.429006 0.011398 9 6 0 -0.957545 -0.771888 1.425356 10 1 0 0.037243 -1.174450 1.754776 11 1 0 -1.714444 -1.132505 2.179690 12 6 0 -0.950652 0.749921 1.434147 13 1 0 -1.686435 1.104956 2.211394 14 1 0 0.054231 1.143835 1.744125 15 6 0 0.300458 -0.708493 -1.100147 16 1 0 -0.024564 -1.330897 -1.936641 17 6 0 0.294321 0.702516 -1.100803 18 1 0 -0.070976 1.326961 -1.919045 19 8 0 2.110867 0.008980 0.228123 20 8 0 1.881454 -2.210758 0.126138 21 8 0 1.857923 2.225503 0.119463 22 6 0 1.431512 -1.135288 -0.235281 23 6 0 1.418943 1.144720 -0.240092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246250 0.8799740 0.6735985 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4971198058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001337 -0.003651 0.005343 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.489625531712E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9990 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 -0.002640347 -0.005314656 0.005687541 2 1 0.002213232 -0.000237242 -0.003104141 3 6 -0.002733933 0.006346381 0.004942292 4 1 0.002100743 0.000338691 -0.003065776 5 6 0.005181393 0.001470691 -0.005135987 6 1 -0.001419778 -0.001287155 0.001021214 7 6 0.006038055 -0.003191667 -0.006273966 8 1 -0.002710654 0.001021401 0.001789267 9 6 -0.002445561 -0.000229688 0.000950636 10 1 0.000406950 0.000377031 -0.000710665 11 1 0.001077440 -0.000161611 0.001008108 12 6 -0.003125124 0.000767416 0.000893665 13 1 0.000963388 0.000525837 0.000737629 14 1 0.000222506 -0.000748269 -0.000229635 15 6 -0.002549583 0.001130855 -0.000426617 16 1 -0.001545861 -0.001841867 0.001022598 17 6 -0.003959089 -0.000272874 -0.000727157 18 1 0.000093227 0.001248702 0.000546701 19 8 -0.001263951 -0.000047770 0.003749795 20 8 0.000105786 -0.000155547 0.000227434 21 8 0.000103684 0.000260865 0.000119811 22 6 0.002707291 -0.001054031 -0.001557805 23 6 0.003180188 0.001054508 -0.001464940 ------------------------------------------------------------------- Cartesian Forces: Max 0.006346381 RMS 0.002474491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005537333 RMS 0.000854045 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06014 0.00146 0.00283 0.00440 0.00937 Eigenvalues --- 0.01126 0.01291 0.01384 0.01886 0.02270 Eigenvalues --- 0.02421 0.02603 0.02850 0.03212 0.03630 Eigenvalues --- 0.03701 0.03725 0.04108 0.04255 0.04416 Eigenvalues --- 0.04437 0.04742 0.04923 0.05269 0.06496 Eigenvalues --- 0.06693 0.07304 0.07795 0.08158 0.08259 Eigenvalues --- 0.08881 0.09899 0.09923 0.10374 0.12233 Eigenvalues --- 0.13498 0.15142 0.16970 0.18344 0.28511 Eigenvalues --- 0.31051 0.32287 0.32360 0.33453 0.35914 Eigenvalues --- 0.38491 0.39540 0.39968 0.40734 0.41239 Eigenvalues --- 0.41512 0.42024 0.42769 0.43612 0.44056 Eigenvalues --- 0.46279 0.48240 0.48945 0.54427 0.60710 Eigenvalues --- 0.72745 1.19462 1.20684 Eigenvectors required to have negative eigenvalues: R8 R11 D15 D6 D67 1 -0.56242 -0.55421 0.13824 -0.13808 0.13775 D69 D81 D73 D9 D12 1 -0.13774 0.12583 -0.12583 -0.12182 0.12137 RFO step: Lambda0=8.487823819D-05 Lambda=-2.62172534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02894003 RMS(Int)= 0.00089630 Iteration 2 RMS(Cart)= 0.00082992 RMS(Int)= 0.00027323 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00027323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07505 0.00038 0.00000 0.00234 0.00234 2.07739 R2 2.64747 -0.00554 0.00000 -0.00961 -0.00929 2.63817 R3 2.63836 -0.00119 0.00000 -0.00548 -0.00534 2.63302 R4 2.07488 0.00039 0.00000 0.00226 0.00226 2.07714 R5 2.63853 -0.00009 0.00000 -0.00086 -0.00070 2.63783 R6 2.08014 0.00091 0.00000 0.00407 0.00407 2.08421 R7 2.81344 0.00069 0.00000 0.00342 0.00331 2.81675 R8 4.08749 -0.00248 0.00000 -0.02715 -0.02713 4.06036 R9 2.08118 0.00027 0.00000 0.00185 0.00185 2.08303 R10 2.81306 0.00046 0.00000 0.00141 0.00132 2.81438 R11 4.12444 -0.00155 0.00000 0.00666 0.00660 4.13104 R12 2.12136 0.00001 0.00000 0.00183 0.00183 2.12319 R13 2.13126 -0.00001 0.00000 -0.00312 -0.00312 2.12814 R14 2.87588 -0.00019 0.00000 0.00023 -0.00001 2.87586 R15 2.13090 0.00004 0.00000 -0.00213 -0.00213 2.12878 R16 2.12209 -0.00013 0.00000 0.00102 0.00102 2.12311 R17 2.06383 0.00072 0.00000 0.00353 0.00353 2.06736 R18 2.66645 0.00021 0.00000 -0.00671 -0.00676 2.65968 R19 2.80892 0.00220 0.00000 0.00690 0.00689 2.81581 R20 2.06395 0.00027 0.00000 0.00091 0.00091 2.06487 R21 2.80364 0.00247 0.00000 0.00670 0.00671 2.81035 R22 2.66285 0.00082 0.00000 0.00032 0.00031 2.66316 R23 2.66437 0.00080 0.00000 0.00155 0.00155 2.66592 R24 2.30648 0.00024 0.00000 -0.00008 -0.00008 2.30640 R25 2.30676 0.00030 0.00000 -0.00019 -0.00019 2.30657 A1 2.10981 -0.00074 0.00000 -0.00383 -0.00531 2.10450 A2 2.10995 -0.00011 0.00000 -0.00280 -0.00427 2.10568 A3 2.06098 0.00074 0.00000 0.00109 0.00092 2.06190 A4 2.11083 -0.00080 0.00000 -0.00481 -0.00635 2.10448 A5 2.05917 0.00069 0.00000 0.00210 0.00189 2.06107 A6 2.11052 0.00001 0.00000 -0.00321 -0.00475 2.10577 A7 2.10647 0.00053 0.00000 -0.00238 -0.00243 2.10404 A8 2.08415 -0.00050 0.00000 0.00127 0.00146 2.08562 A9 1.63945 -0.00092 0.00000 -0.01605 -0.01605 1.62340 A10 2.02905 -0.00021 0.00000 -0.00817 -0.00865 2.02041 A11 1.67031 -0.00002 0.00000 0.02882 0.02887 1.69918 A12 1.73764 0.00149 0.00000 0.01258 0.01263 1.75027 A13 2.11244 0.00023 0.00000 -0.00446 -0.00454 2.10790 A14 2.08969 -0.00022 0.00000 0.00187 0.00204 2.09172 A15 1.62547 -0.00075 0.00000 -0.01705 -0.01705 1.60842 A16 2.03343 -0.00036 0.00000 -0.00853 -0.00925 2.02418 A17 1.65187 0.00033 0.00000 0.03803 0.03813 1.69000 A18 1.72510 0.00154 0.00000 0.01372 0.01375 1.73885 A19 1.93725 -0.00018 0.00000 -0.01161 -0.01173 1.92553 A20 1.85231 0.00101 0.00000 0.01828 0.01822 1.87053 A21 1.98249 -0.00064 0.00000 -0.00210 -0.00215 1.98033 A22 1.85854 -0.00025 0.00000 -0.00143 -0.00132 1.85722 A23 1.93145 0.00015 0.00000 -0.00941 -0.00959 1.92186 A24 1.89538 -0.00003 0.00000 0.00813 0.00808 1.90346 A25 1.98246 -0.00056 0.00000 -0.00065 -0.00065 1.98182 A26 1.85812 0.00082 0.00000 0.01171 0.01160 1.86973 A27 1.93158 0.00005 0.00000 -0.00430 -0.00440 1.92718 A28 1.89217 0.00021 0.00000 0.01160 0.01158 1.90375 A29 1.93523 -0.00016 0.00000 -0.01343 -0.01355 1.92168 A30 1.85791 -0.00030 0.00000 -0.00354 -0.00346 1.85446 A31 1.60216 -0.00095 0.00000 -0.03342 -0.03343 1.56874 A32 1.87268 0.00013 0.00000 0.01081 0.01079 1.88347 A33 1.74311 0.00044 0.00000 0.00709 0.00713 1.75024 A34 2.17517 0.00057 0.00000 0.01794 0.01802 2.19319 A35 2.10421 -0.00022 0.00000 -0.00902 -0.00906 2.09515 A36 1.86576 -0.00010 0.00000 0.00087 0.00064 1.86640 A37 1.87759 -0.00059 0.00000 -0.00885 -0.00888 1.86871 A38 1.57058 -0.00019 0.00000 -0.01493 -0.01479 1.55579 A39 1.73226 0.00074 0.00000 0.01179 0.01188 1.74414 A40 2.18161 0.00050 0.00000 0.01766 0.01761 2.19921 A41 1.86972 -0.00006 0.00000 0.00099 0.00089 1.87061 A42 2.11501 -0.00041 0.00000 -0.01227 -0.01221 2.10280 A43 1.88422 -0.00009 0.00000 0.00047 -0.00009 1.88413 A44 1.90185 0.00023 0.00000 0.00082 0.00042 1.90227 A45 2.35436 0.00003 0.00000 -0.00132 -0.00116 2.35320 A46 2.02686 -0.00025 0.00000 0.00068 0.00084 2.02771 A47 1.90135 0.00009 0.00000 0.00035 -0.00001 1.90134 A48 2.35657 -0.00002 0.00000 -0.00075 -0.00058 2.35599 A49 2.02518 -0.00006 0.00000 0.00049 0.00066 2.02584 D1 0.00023 0.00001 0.00000 -0.00351 -0.00353 -0.00331 D2 3.06426 -0.00154 0.00000 -0.08996 -0.08984 2.97442 D3 -3.06695 0.00160 0.00000 0.08079 0.08064 -2.98631 D4 -0.00291 0.00005 0.00000 -0.00566 -0.00567 -0.00858 D5 -0.18388 0.00214 0.00000 0.12843 0.12846 -0.05543 D6 2.61973 0.00087 0.00000 0.08864 0.08856 2.70829 D7 -1.88261 0.00218 0.00000 0.09481 0.09477 -1.78785 D8 2.88328 0.00052 0.00000 0.04408 0.04417 2.92746 D9 -0.59629 -0.00075 0.00000 0.00429 0.00428 -0.59201 D10 1.18455 0.00056 0.00000 0.01046 0.01049 1.19504 D11 -2.92053 -0.00009 0.00000 -0.02985 -0.02994 -2.95047 D12 0.61027 0.00050 0.00000 -0.00083 -0.00081 0.60946 D13 -1.19246 -0.00059 0.00000 -0.00620 -0.00626 -1.19872 D14 0.14352 -0.00167 0.00000 -0.11635 -0.11639 0.02713 D15 -2.60887 -0.00108 0.00000 -0.08734 -0.08726 -2.69612 D16 1.87159 -0.00217 0.00000 -0.09271 -0.09271 1.77888 D17 -2.78355 0.00046 0.00000 0.03342 0.03335 -2.75021 D18 1.48720 0.00028 0.00000 0.03068 0.03070 1.51790 D19 -0.59399 0.00002 0.00000 0.00975 0.00967 -0.58433 D20 0.73043 0.00086 0.00000 0.06003 0.05990 0.79033 D21 -1.28200 0.00068 0.00000 0.05729 0.05725 -1.22475 D22 2.91999 0.00042 0.00000 0.03636 0.03622 2.95621 D23 -1.03705 0.00014 0.00000 0.02242 0.02242 -1.01463 D24 -3.04948 -0.00004 0.00000 0.01967 0.01977 -3.02971 D25 1.15251 -0.00031 0.00000 -0.00125 -0.00126 1.15125 D26 -1.19651 -0.00078 0.00000 -0.00173 -0.00162 -1.19813 D27 1.02433 -0.00051 0.00000 0.00682 0.00695 1.03128 D28 2.96688 -0.00040 0.00000 0.01395 0.01399 2.98087 D29 0.92235 -0.00039 0.00000 -0.00262 -0.00277 0.91958 D30 -3.13999 -0.00012 0.00000 0.00593 0.00580 -3.13420 D31 -1.19744 -0.00001 0.00000 0.01307 0.01284 -1.18460 D32 2.97979 -0.00031 0.00000 -0.00150 -0.00149 2.97830 D33 -1.08256 -0.00005 0.00000 0.00704 0.00708 -1.07547 D34 0.86000 0.00007 0.00000 0.01418 0.01413 0.87412 D35 0.56225 0.00037 0.00000 0.00295 0.00304 0.56529 D36 -1.51882 -0.00011 0.00000 -0.01882 -0.01884 -1.53766 D37 2.75228 -0.00024 0.00000 -0.01899 -0.01896 2.73332 D38 -2.90242 -0.00074 0.00000 -0.03443 -0.03425 -2.93667 D39 1.29969 -0.00122 0.00000 -0.05620 -0.05613 1.24356 D40 -0.71240 -0.00134 0.00000 -0.05637 -0.05625 -0.76865 D41 -1.16165 0.00038 0.00000 0.01430 0.01434 -1.14731 D42 3.04046 -0.00010 0.00000 -0.00747 -0.00753 3.03293 D43 1.02837 -0.00023 0.00000 -0.00763 -0.00766 1.02072 D44 -1.04003 0.00024 0.00000 -0.00248 -0.00267 -1.04270 D45 1.17621 0.00056 0.00000 0.00849 0.00847 1.18468 D46 -2.98402 0.00018 0.00000 -0.00567 -0.00571 -2.98972 D47 3.12261 0.00006 0.00000 -0.00012 0.00002 3.12263 D48 -0.94433 0.00039 0.00000 0.01085 0.01116 -0.93318 D49 1.17863 0.00001 0.00000 -0.00331 -0.00302 1.17561 D50 1.06728 0.00010 0.00000 -0.00206 -0.00220 1.06507 D51 -2.99967 0.00042 0.00000 0.00891 0.00894 -2.99073 D52 -0.87671 0.00004 0.00000 -0.00525 -0.00524 -0.88195 D53 0.01913 -0.00008 0.00000 -0.00885 -0.00885 0.01028 D54 2.08065 0.00075 0.00000 0.01320 0.01327 2.09392 D55 -2.16895 0.00041 0.00000 0.00824 0.00823 -2.16072 D56 2.21178 -0.00070 0.00000 -0.03363 -0.03363 2.17815 D57 -2.00989 0.00012 0.00000 -0.01158 -0.01152 -2.02140 D58 0.02370 -0.00021 0.00000 -0.01654 -0.01655 0.00715 D59 -2.03729 -0.00093 0.00000 -0.03588 -0.03593 -2.07322 D60 0.02423 -0.00011 0.00000 -0.01383 -0.01381 0.01041 D61 2.05781 -0.00044 0.00000 -0.01879 -0.01885 2.03896 D62 0.00952 -0.00003 0.00000 -0.00411 -0.00410 0.00542 D63 -1.78465 0.00044 0.00000 0.01393 0.01410 -1.77054 D64 1.85796 0.00054 0.00000 0.00595 0.00598 1.86394 D65 1.83813 -0.00089 0.00000 -0.03043 -0.03055 1.80758 D66 0.04396 -0.00041 0.00000 -0.01239 -0.01235 0.03161 D67 -2.59662 -0.00032 0.00000 -0.02037 -0.02047 -2.61709 D68 -1.84747 -0.00054 0.00000 -0.01686 -0.01687 -1.86434 D69 2.64154 -0.00007 0.00000 0.00118 0.00133 2.64288 D70 0.00096 0.00003 0.00000 -0.00680 -0.00679 -0.00583 D71 -1.98377 0.00040 0.00000 0.02326 0.02332 -1.96045 D72 1.17529 -0.00056 0.00000 0.00911 0.00918 1.18447 D73 2.58842 0.00131 0.00000 0.06096 0.06085 2.64926 D74 -0.53571 0.00035 0.00000 0.04681 0.04670 -0.48900 D75 -0.03580 0.00068 0.00000 0.03812 0.03816 0.00235 D76 3.12326 -0.00028 0.00000 0.02397 0.02402 -3.13591 D77 1.98436 -0.00110 0.00000 -0.03130 -0.03134 1.95303 D78 -1.17205 -0.00006 0.00000 -0.02278 -0.02283 -1.19488 D79 0.03415 -0.00073 0.00000 -0.02664 -0.02666 0.00749 D80 -3.12226 0.00031 0.00000 -0.01812 -0.01816 -3.14042 D81 -2.62955 -0.00096 0.00000 -0.04444 -0.04431 -2.67386 D82 0.49722 0.00008 0.00000 -0.03592 -0.03581 0.46141 D83 0.05720 -0.00114 0.00000 -0.05484 -0.05486 0.00235 D84 -3.09817 -0.00038 0.00000 -0.04370 -0.04370 3.14131 D85 -0.05659 0.00117 0.00000 0.05058 0.05061 -0.00598 D86 3.09666 0.00035 0.00000 0.04389 0.04392 3.14058 Item Value Threshold Converged? Maximum Force 0.005537 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.137918 0.001800 NO RMS Displacement 0.029042 0.001200 NO Predicted change in Energy=-1.450398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552029 0.520756 0.009534 2 1 0 -2.160173 1.079967 -0.715670 3 6 0 -1.547168 -0.875292 0.005532 4 1 0 -2.153753 -1.434486 -0.720790 5 6 0 -0.609761 -1.531596 0.804909 6 1 0 -0.446421 -2.617382 0.700914 7 6 0 -0.628209 1.178751 0.818838 8 1 0 -0.453823 2.261730 0.710259 9 6 0 -0.223005 -0.941116 2.117740 10 1 0 0.782720 -1.326367 2.437816 11 1 0 -0.963518 -1.312638 2.880531 12 6 0 -0.226140 0.580716 2.122192 13 1 0 -0.960322 0.945130 2.894970 14 1 0 0.780292 0.968045 2.437349 15 6 0 1.043204 -0.887392 -0.407279 16 1 0 0.694285 -1.530313 -1.220756 17 6 0 1.049122 0.519992 -0.418669 18 1 0 0.681948 1.157372 -1.226680 19 8 0 2.850444 -0.177029 0.935261 20 8 0 2.640648 -2.397237 0.793819 21 8 0 2.643926 2.041777 0.768291 22 6 0 2.184409 -1.319373 0.447901 23 6 0 2.185345 0.961346 0.433322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099307 0.000000 3 C 1.396062 2.172313 0.000000 4 H 2.172192 2.514467 1.099176 0.000000 5 C 2.394293 3.396498 1.395877 2.172810 0.000000 6 H 3.398277 4.314400 2.174875 2.517036 1.102917 7 C 1.393333 2.170573 2.392707 3.395107 2.710446 8 H 2.174411 2.518227 3.396019 4.312735 3.797709 9 C 2.889275 3.983166 2.493826 3.468207 1.490561 10 H 3.841806 4.939184 3.398214 4.314088 2.155808 11 H 3.456921 4.482099 2.966065 3.794868 2.116907 12 C 2.494975 3.470331 2.888828 3.982372 2.518782 13 H 2.975895 3.807170 3.465137 4.490052 3.259665 14 H 3.396185 4.312817 3.837798 4.935040 3.293222 15 C 2.981921 3.771900 2.623088 3.258549 2.148649 16 H 3.281223 3.900847 2.637603 2.893177 2.409119 17 C 2.636162 3.271293 2.977833 3.764263 2.908272 18 H 2.631379 2.888732 3.258684 3.874901 3.609212 19 O 4.552543 5.423274 4.548732 5.419013 3.718180 20 O 5.168010 6.116975 4.524988 5.119298 3.363720 21 O 4.527169 5.119237 5.162980 6.108969 4.832888 22 C 4.187984 5.097658 3.783856 4.494301 2.824867 23 C 3.787041 4.496418 4.181853 5.089181 3.763702 6 7 8 9 10 6 H 0.000000 7 C 3.802312 0.000000 8 H 4.879126 1.102290 0.000000 9 C 2.206168 2.518963 3.506067 0.000000 10 H 2.488842 3.299610 4.169884 1.123543 0.000000 11 H 2.592389 3.251158 4.212597 1.126161 1.801536 12 C 3.506621 1.489307 2.207080 1.521842 2.180456 13 H 4.215384 2.115466 2.600565 2.169250 2.899463 14 H 4.168371 2.155887 2.485860 2.180287 2.294413 15 C 2.537703 2.926762 3.661550 2.825225 2.890522 16 H 2.485104 3.639775 4.407557 3.511998 3.665319 17 C 3.651469 2.186053 2.562611 3.191632 3.411674 18 H 4.386069 2.429220 2.502261 4.050646 4.428052 19 O 4.108474 3.735334 4.112949 3.380559 2.802523 20 O 3.096302 4.844971 5.593631 3.474703 2.702107 21 O 5.591292 3.384410 3.106090 4.351776 4.194735 22 C 2.944504 3.780084 4.455715 2.954164 2.434038 23 C 4.450291 2.848152 2.955147 3.500968 3.349476 11 12 13 14 15 11 H 0.000000 12 C 2.168777 0.000000 13 H 2.257816 1.126501 0.000000 14 H 2.904961 1.123501 1.799911 0.000000 15 C 3.875238 3.188229 4.275172 3.406417 0.000000 16 H 4.429023 4.059425 5.079836 4.430679 1.094000 17 C 4.277146 2.843583 3.898565 2.903422 1.407442 18 H 5.067316 3.517400 4.441856 3.670234 2.232260 19 O 4.429446 3.383542 4.429631 2.802319 2.360752 20 O 4.303572 4.341804 5.343522 4.181774 2.504814 21 O 5.359786 3.493570 4.326199 2.722459 3.538970 22 C 3.978339 3.496332 4.583170 3.340917 1.490063 23 C 4.590771 2.968573 3.994395 2.447517 2.330006 16 17 18 19 20 16 H 0.000000 17 C 2.230023 0.000000 18 H 2.687720 1.092681 0.000000 19 O 3.335987 2.358755 3.340208 0.000000 20 O 2.932302 3.537415 4.533670 2.234580 0.000000 21 O 4.529595 2.503618 2.934525 2.234642 4.439089 22 C 2.247082 2.328751 3.346024 1.409282 1.220493 23 C 3.341796 1.487173 2.248162 1.410744 3.408423 21 22 23 21 O 0.000000 22 C 3.407512 0.000000 23 C 1.220586 2.280767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306964 0.698404 -0.669187 2 1 0 -2.915062 1.259650 -1.392857 3 6 0 -2.299491 -0.697601 -0.679284 4 1 0 -2.903941 -1.254741 -1.408957 5 6 0 -1.362060 -1.355650 0.118630 6 1 0 -1.196537 -2.440665 0.010137 7 6 0 -1.385588 1.354571 0.144377 8 1 0 -1.213062 2.438337 0.040795 9 6 0 -0.978376 -0.770199 1.434611 10 1 0 0.027585 -1.154975 1.754516 11 1 0 -1.719338 -1.146430 2.194654 12 6 0 -0.984360 0.751591 1.445710 13 1 0 -1.720378 1.111255 2.218964 14 1 0 0.020875 1.139409 1.764073 15 6 0 0.291516 -0.703077 -1.088237 16 1 0 -0.054982 -1.343083 -1.905041 17 6 0 0.294824 0.704352 -1.093467 18 1 0 -0.072328 1.344575 -1.899237 19 8 0 2.095411 0.004769 0.260119 20 8 0 1.889972 -2.215187 0.108658 21 8 0 1.885002 2.223895 0.102536 22 6 0 1.432241 -1.136671 -0.233234 23 6 0 1.428941 1.144089 -0.237843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203444 0.8773257 0.6732020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2829118828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000120 0.002863 0.000487 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.503029938216E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.001214786 0.000044619 0.000379125 2 1 0.000021610 -0.000202369 -0.000392456 3 6 -0.000569389 -0.000352372 0.000384492 4 1 0.000041767 0.000133988 -0.000385165 5 6 0.000595468 -0.000147401 0.000291345 6 1 -0.000444484 0.000270780 0.000104556 7 6 0.003120246 -0.000055621 -0.000697817 8 1 -0.000811517 -0.000035003 0.000341082 9 6 -0.000406403 -0.000093179 -0.000368752 10 1 0.000176006 -0.000009687 -0.000172992 11 1 0.000170812 -0.000115091 0.000190057 12 6 -0.000625514 0.000335262 0.000136868 13 1 0.000120020 0.000017329 0.000140194 14 1 0.000393955 0.000079529 -0.000490687 15 6 0.000829026 -0.003877589 -0.001023097 16 1 0.000161757 0.000107171 0.000257318 17 6 -0.001242005 0.003966672 0.000682381 18 1 0.000228474 0.000034180 0.000139033 19 8 -0.000699570 0.000088445 0.000745813 20 8 -0.000045342 0.000240414 -0.000142082 21 8 -0.000195335 -0.000333124 -0.000039193 22 6 0.000036168 0.000466602 0.000081257 23 6 0.000359033 -0.000563555 -0.000161282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966672 RMS 0.000871497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464336 RMS 0.000341803 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05973 0.00123 0.00318 0.00450 0.00865 Eigenvalues --- 0.01131 0.01291 0.01358 0.01957 0.02267 Eigenvalues --- 0.02414 0.02603 0.02857 0.03217 0.03598 Eigenvalues --- 0.03695 0.03725 0.04106 0.04290 0.04409 Eigenvalues --- 0.04439 0.04751 0.04931 0.05267 0.06539 Eigenvalues --- 0.06706 0.07301 0.07791 0.08153 0.08278 Eigenvalues --- 0.08851 0.09464 0.09732 0.10382 0.12214 Eigenvalues --- 0.13470 0.15110 0.16922 0.18325 0.28492 Eigenvalues --- 0.31060 0.32287 0.32360 0.33453 0.35845 Eigenvalues --- 0.38448 0.39503 0.39956 0.40729 0.41232 Eigenvalues --- 0.41510 0.42020 0.42767 0.43579 0.44052 Eigenvalues --- 0.46289 0.48223 0.48924 0.54434 0.60724 Eigenvalues --- 0.72751 1.19455 1.20686 Eigenvectors required to have negative eigenvalues: R8 R11 D69 D67 D15 1 -0.56739 -0.55191 -0.14027 0.13886 0.13332 D6 D81 D73 D12 D9 1 -0.13225 0.12273 -0.12217 0.12200 -0.12111 RFO step: Lambda0=1.071202811D-05 Lambda=-5.77463979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02614732 RMS(Int)= 0.00058529 Iteration 2 RMS(Cart)= 0.00057854 RMS(Int)= 0.00032069 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07739 0.00014 0.00000 0.00016 0.00016 2.07755 R2 2.63817 0.00061 0.00000 -0.00519 -0.00489 2.63328 R3 2.63302 0.00118 0.00000 0.00905 0.00931 2.64233 R4 2.07714 0.00016 0.00000 0.00112 0.00112 2.07826 R5 2.63783 0.00052 0.00000 -0.00940 -0.00938 2.62845 R6 2.08421 -0.00034 0.00000 -0.00361 -0.00361 2.08060 R7 2.81675 -0.00023 0.00000 -0.00593 -0.00607 2.81068 R8 4.06036 0.00010 0.00000 0.14711 0.14712 4.20747 R9 2.08303 -0.00020 0.00000 0.00196 0.00196 2.08499 R10 2.81438 -0.00040 0.00000 0.00673 0.00674 2.82113 R11 4.13104 -0.00119 0.00000 -0.14020 -0.14029 3.99076 R12 2.12319 0.00011 0.00000 0.00163 0.00163 2.12482 R13 2.12814 0.00005 0.00000 0.00025 0.00025 2.12838 R14 2.87586 0.00022 0.00000 0.00130 0.00113 2.87699 R15 2.12878 0.00002 0.00000 -0.00198 -0.00198 2.12680 R16 2.12311 0.00024 0.00000 0.00124 0.00124 2.12434 R17 2.06736 -0.00031 0.00000 -0.00728 -0.00728 2.06008 R18 2.65968 0.00246 0.00000 0.00695 0.00703 2.66671 R19 2.81581 -0.00032 0.00000 -0.00907 -0.00887 2.80694 R20 2.06487 -0.00016 0.00000 0.00299 0.00299 2.06786 R21 2.81035 -0.00031 0.00000 0.00959 0.00951 2.81986 R22 2.66316 0.00003 0.00000 0.00397 0.00389 2.66704 R23 2.66592 -0.00004 0.00000 -0.00812 -0.00838 2.65754 R24 2.30640 -0.00027 0.00000 0.00038 0.00038 2.30677 R25 2.30657 -0.00038 0.00000 -0.00022 -0.00022 2.30635 A1 2.10450 -0.00025 0.00000 -0.00243 -0.00264 2.10186 A2 2.10568 0.00031 0.00000 0.00122 0.00102 2.10670 A3 2.06190 -0.00007 0.00000 -0.00071 -0.00038 2.06152 A4 2.10448 -0.00020 0.00000 -0.00359 -0.00364 2.10084 A5 2.06107 -0.00005 0.00000 0.00121 0.00132 2.06239 A6 2.10577 0.00025 0.00000 0.00159 0.00152 2.10729 A7 2.10404 0.00003 0.00000 0.00132 0.00096 2.10500 A8 2.08562 -0.00009 0.00000 0.01345 0.01252 2.09813 A9 1.62340 0.00056 0.00000 -0.01989 -0.01982 1.60358 A10 2.02041 0.00004 0.00000 0.00816 0.00755 2.02795 A11 1.69918 0.00005 0.00000 -0.00581 -0.00579 1.69339 A12 1.75027 -0.00059 0.00000 -0.03124 -0.03080 1.71947 A13 2.10790 0.00012 0.00000 -0.01095 -0.01277 2.09514 A14 2.09172 -0.00022 0.00000 -0.01362 -0.01492 2.07680 A15 1.60842 0.00059 0.00000 0.03587 0.03609 1.64451 A16 2.02418 -0.00001 0.00000 -0.00825 -0.00984 2.01434 A17 1.69000 0.00009 0.00000 0.03136 0.03163 1.72162 A18 1.73885 -0.00040 0.00000 0.02220 0.02248 1.76133 A19 1.92553 -0.00026 0.00000 -0.00337 -0.00332 1.92221 A20 1.87053 0.00008 0.00000 0.00365 0.00360 1.87413 A21 1.98033 0.00027 0.00000 0.00027 0.00024 1.98057 A22 1.85722 0.00002 0.00000 -0.00173 -0.00173 1.85549 A23 1.92186 0.00002 0.00000 -0.00195 -0.00200 1.91986 A24 1.90346 -0.00014 0.00000 0.00326 0.00332 1.90678 A25 1.98182 0.00018 0.00000 -0.00233 -0.00221 1.97961 A26 1.86973 0.00018 0.00000 0.00587 0.00588 1.87560 A27 1.92718 -0.00045 0.00000 -0.00487 -0.00499 1.92220 A28 1.90375 -0.00023 0.00000 0.00331 0.00327 1.90702 A29 1.92168 0.00020 0.00000 -0.00369 -0.00376 1.91791 A30 1.85446 0.00012 0.00000 0.00246 0.00250 1.85695 A31 1.56874 0.00036 0.00000 -0.01579 -0.01522 1.55352 A32 1.88347 -0.00042 0.00000 -0.02757 -0.02780 1.85567 A33 1.75024 -0.00013 0.00000 -0.02488 -0.02494 1.72530 A34 2.19319 0.00007 0.00000 0.01611 0.01497 2.20815 A35 2.09515 0.00028 0.00000 0.01716 0.01619 2.11134 A36 1.86640 -0.00025 0.00000 0.00330 0.00275 1.86915 A37 1.86871 0.00016 0.00000 0.02456 0.02429 1.89300 A38 1.55579 0.00014 0.00000 0.02712 0.02724 1.58304 A39 1.74414 -0.00025 0.00000 -0.00877 -0.00859 1.73555 A40 2.19921 0.00004 0.00000 -0.00682 -0.00785 2.19137 A41 1.87061 -0.00038 0.00000 -0.00748 -0.00732 1.86328 A42 2.10280 0.00032 0.00000 -0.00856 -0.00888 2.09392 A43 1.88413 0.00037 0.00000 -0.00060 -0.00088 1.88326 A44 1.90227 0.00009 0.00000 0.00164 0.00188 1.90415 A45 2.35320 -0.00004 0.00000 0.00385 0.00372 2.35693 A46 2.02771 -0.00005 0.00000 -0.00549 -0.00561 2.02210 A47 1.90134 0.00018 0.00000 0.00339 0.00321 1.90455 A48 2.35599 -0.00009 0.00000 -0.00623 -0.00614 2.34985 A49 2.02584 -0.00008 0.00000 0.00285 0.00294 2.02878 D1 -0.00331 0.00004 0.00000 0.01435 0.01430 0.01099 D2 2.97442 0.00001 0.00000 0.00907 0.00905 2.98347 D3 -2.98631 0.00011 0.00000 0.02783 0.02775 -2.95856 D4 -0.00858 0.00009 0.00000 0.02255 0.02250 0.01393 D5 -0.05543 0.00046 0.00000 0.08569 0.08540 0.02997 D6 2.70829 0.00014 0.00000 -0.01642 -0.01619 2.69209 D7 -1.78785 -0.00002 0.00000 0.02857 0.02853 -1.75932 D8 2.92746 0.00033 0.00000 0.07186 0.07156 2.99902 D9 -0.59201 0.00002 0.00000 -0.03026 -0.03003 -0.62204 D10 1.19504 -0.00014 0.00000 0.01473 0.01469 1.20973 D11 -2.95047 -0.00021 0.00000 0.03939 0.03928 -2.91119 D12 0.60946 -0.00017 0.00000 -0.02498 -0.02501 0.58445 D13 -1.19872 0.00020 0.00000 0.02066 0.02060 -1.17812 D14 0.02713 -0.00028 0.00000 0.03360 0.03351 0.06065 D15 -2.69612 -0.00024 0.00000 -0.03077 -0.03078 -2.72690 D16 1.77888 0.00013 0.00000 0.01487 0.01483 1.79371 D17 -2.75021 -0.00002 0.00000 0.04560 0.04572 -2.70449 D18 1.51790 0.00005 0.00000 0.04736 0.04749 1.56539 D19 -0.58433 0.00001 0.00000 0.04061 0.04070 -0.54362 D20 0.79033 0.00002 0.00000 -0.01411 -0.01423 0.77611 D21 -1.22475 0.00009 0.00000 -0.01234 -0.01246 -1.23720 D22 2.95621 0.00005 0.00000 -0.01909 -0.01924 2.93697 D23 -1.01463 0.00027 0.00000 0.00697 0.00685 -1.00778 D24 -3.02971 0.00033 0.00000 0.00873 0.00862 -3.02109 D25 1.15125 0.00029 0.00000 0.00198 0.00184 1.15309 D26 -1.19813 -0.00019 0.00000 0.01134 0.01130 -1.18684 D27 1.03128 -0.00007 0.00000 0.01548 0.01519 1.04647 D28 2.98087 -0.00054 0.00000 -0.00028 -0.00005 2.98082 D29 0.91958 -0.00005 0.00000 0.00822 0.00810 0.92768 D30 -3.13420 0.00007 0.00000 0.01236 0.01199 -3.12220 D31 -1.18460 -0.00040 0.00000 -0.00339 -0.00325 -1.18785 D32 2.97830 -0.00014 0.00000 0.00758 0.00737 2.98567 D33 -1.07547 -0.00002 0.00000 0.01172 0.01127 -1.06421 D34 0.87412 -0.00049 0.00000 -0.00404 -0.00398 0.87014 D35 0.56529 0.00000 0.00000 0.04483 0.04467 0.60996 D36 -1.53766 0.00006 0.00000 0.03809 0.03788 -1.49977 D37 2.73332 0.00006 0.00000 0.03442 0.03424 2.76756 D38 -2.93667 -0.00027 0.00000 -0.05305 -0.05291 -2.98958 D39 1.24356 -0.00021 0.00000 -0.05979 -0.05970 1.18386 D40 -0.76865 -0.00022 0.00000 -0.06346 -0.06334 -0.83199 D41 -1.14731 -0.00039 0.00000 -0.00747 -0.00736 -1.15467 D42 3.03293 -0.00033 0.00000 -0.01420 -0.01415 3.01878 D43 1.02072 -0.00033 0.00000 -0.01788 -0.01779 1.00292 D44 -1.04270 0.00019 0.00000 0.02159 0.02159 -1.02111 D45 1.18468 0.00032 0.00000 0.02985 0.03015 1.21483 D46 -2.98972 0.00065 0.00000 0.02565 0.02563 -2.96409 D47 3.12263 -0.00004 0.00000 0.02316 0.02298 -3.13758 D48 -0.93318 0.00009 0.00000 0.03142 0.03154 -0.90163 D49 1.17561 0.00042 0.00000 0.02722 0.02702 1.20262 D50 1.06507 0.00003 0.00000 0.01873 0.01888 1.08395 D51 -2.99073 0.00017 0.00000 0.02699 0.02744 -2.96329 D52 -0.88195 0.00050 0.00000 0.02279 0.02292 -0.85903 D53 0.01028 -0.00005 0.00000 -0.05107 -0.05117 -0.04089 D54 2.09392 0.00012 0.00000 -0.04284 -0.04287 2.05105 D55 -2.16072 0.00025 0.00000 -0.04005 -0.04010 -2.20083 D56 2.17815 -0.00018 0.00000 -0.05682 -0.05690 2.12125 D57 -2.02140 0.00000 0.00000 -0.04859 -0.04859 -2.06999 D58 0.00715 0.00012 0.00000 -0.04580 -0.04583 -0.03868 D59 -2.07322 -0.00023 0.00000 -0.05812 -0.05820 -2.13142 D60 0.01041 -0.00005 0.00000 -0.04990 -0.04989 -0.03948 D61 2.03896 0.00007 0.00000 -0.04710 -0.04713 1.99183 D62 0.00542 0.00006 0.00000 -0.01773 -0.01773 -0.01231 D63 -1.77054 -0.00027 0.00000 -0.07018 -0.06987 -1.84042 D64 1.86394 -0.00031 0.00000 -0.02052 -0.02051 1.84343 D65 1.80758 0.00023 0.00000 -0.05306 -0.05341 1.75417 D66 0.03161 -0.00010 0.00000 -0.10551 -0.10555 -0.07394 D67 -2.61709 -0.00014 0.00000 -0.05586 -0.05619 -2.67328 D68 -1.86434 0.00049 0.00000 0.02052 0.02047 -1.84388 D69 2.64288 0.00016 0.00000 -0.03192 -0.03168 2.61120 D70 -0.00583 0.00013 0.00000 0.01773 0.01769 0.01186 D71 -1.96045 0.00064 0.00000 0.04093 0.04094 -1.91951 D72 1.18447 0.00038 0.00000 0.04207 0.04208 1.22655 D73 2.64926 0.00023 0.00000 0.07035 0.07046 2.71973 D74 -0.48900 -0.00003 0.00000 0.07149 0.07161 -0.41739 D75 0.00235 0.00005 0.00000 0.00177 0.00167 0.00402 D76 -3.13591 -0.00021 0.00000 0.00291 0.00282 -3.13309 D77 1.95303 -0.00030 0.00000 -0.01069 -0.01084 1.94219 D78 -1.19488 0.00001 0.00000 -0.00888 -0.00900 -1.20388 D79 0.00749 -0.00026 0.00000 -0.03166 -0.03164 -0.02415 D80 -3.14042 0.00005 0.00000 -0.02986 -0.02980 3.11297 D81 -2.67386 -0.00022 0.00000 0.01412 0.01410 -2.65977 D82 0.46141 0.00010 0.00000 0.01593 0.01594 0.47735 D83 0.00235 -0.00021 0.00000 -0.02161 -0.02156 -0.01922 D84 3.14131 -0.00001 0.00000 -0.02249 -0.02245 3.11886 D85 -0.00598 0.00029 0.00000 0.03264 0.03262 0.02664 D86 3.14058 0.00004 0.00000 0.03125 0.03120 -3.11140 Item Value Threshold Converged? Maximum Force 0.002464 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.101595 0.001800 NO RMS Displacement 0.026059 0.001200 NO Predicted change in Energy=-3.309919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544313 0.506637 0.000897 2 1 0 -2.148269 1.062318 -0.730622 3 6 0 -1.566202 -0.886516 0.021313 4 1 0 -2.180223 -1.443594 -0.701274 5 6 0 -0.646570 -1.545820 0.830163 6 1 0 -0.477960 -2.628259 0.720134 7 6 0 -0.587570 1.162149 0.781970 8 1 0 -0.451430 2.253050 0.688518 9 6 0 -0.215196 -0.941870 2.119101 10 1 0 0.801848 -1.326408 2.405534 11 1 0 -0.925731 -1.303596 2.914606 12 6 0 -0.211109 0.580492 2.104327 13 1 0 -0.949741 0.961177 2.863370 14 1 0 0.796785 0.963319 2.422629 15 6 0 1.057979 -0.874735 -0.435322 16 1 0 0.688522 -1.512889 -1.238241 17 6 0 1.040531 0.536066 -0.408441 18 1 0 0.709493 1.184020 -1.225741 19 8 0 2.813504 -0.177464 0.979625 20 8 0 2.643783 -2.393318 0.765358 21 8 0 2.620275 2.041283 0.822053 22 6 0 2.177116 -1.314249 0.436847 23 6 0 2.166503 0.963568 0.472527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099393 0.000000 3 C 1.393474 2.168447 0.000000 4 H 2.168139 2.506288 1.099768 0.000000 5 C 2.388766 3.390211 1.390914 2.169756 0.000000 6 H 3.388508 4.302905 2.169399 2.514266 1.101005 7 C 1.398259 2.175702 2.394441 3.395063 2.709040 8 H 2.171905 2.512182 3.397757 4.311081 3.806514 9 C 2.889899 3.984277 2.495796 3.473841 1.487347 10 H 3.827114 4.923888 3.389052 4.307985 2.151244 11 H 3.485583 4.514403 2.992542 3.829875 2.116957 12 C 2.491446 3.467229 2.885712 3.980669 2.516808 13 H 2.958695 3.789918 3.445472 4.472549 3.242048 14 H 3.399130 4.315801 3.843425 4.941111 3.303785 15 C 2.978322 3.757580 2.663641 3.298528 2.226499 16 H 3.255687 3.864810 2.657555 2.919390 2.462082 17 C 2.617220 3.247951 3.000580 3.791841 2.952066 18 H 2.653889 2.902888 3.319796 3.940797 3.676638 19 O 4.518459 5.392699 4.539046 5.419024 3.723822 20 O 5.151144 6.094517 4.532993 5.130694 3.398364 21 O 4.513671 5.109616 5.171052 6.124514 4.851767 22 C 4.165898 5.071490 3.790521 4.505380 2.860336 23 C 3.768471 4.480466 4.190404 5.105513 3.786595 6 7 8 9 10 6 H 0.000000 7 C 3.792497 0.000000 8 H 4.881484 1.103327 0.000000 9 C 2.206822 2.520611 3.508545 0.000000 10 H 2.484613 3.280146 4.163096 1.124406 0.000000 11 H 2.602103 3.277559 4.222577 1.126292 1.801167 12 C 3.504751 1.492875 2.204477 1.522439 2.180154 13 H 4.207147 2.122213 2.578223 2.171424 2.917314 14 H 4.174074 2.155861 2.495714 2.178527 2.289796 15 C 2.601738 2.887651 3.650256 2.854919 2.887920 16 H 2.537709 3.586850 4.381117 3.523424 3.650304 17 C 3.686794 2.111817 2.525332 3.185846 3.382933 18 H 4.441840 2.390345 2.480918 4.069696 4.415533 19 O 4.111869 3.660729 4.080679 3.325018 2.720304 20 O 3.130898 4.804505 5.583457 3.480385 2.687230 21 O 5.604826 3.326372 3.081891 4.315255 4.141911 22 C 2.975954 3.727619 4.438267 2.948185 2.401508 23 C 4.467182 2.778508 2.926259 3.466177 3.292839 11 12 13 14 15 11 H 0.000000 12 C 2.171871 0.000000 13 H 2.265479 1.125453 0.000000 14 H 2.889292 1.124155 1.801281 0.000000 15 C 3.916766 3.190312 4.275849 3.408012 0.000000 16 H 4.460466 4.045286 5.062423 4.421006 1.090146 17 C 4.277053 2.807593 3.853135 2.873484 1.411164 18 H 5.099477 3.507293 4.418546 3.656081 2.232638 19 O 4.358234 3.314776 4.359704 2.729616 2.360112 20 O 4.306762 4.334374 5.344877 4.174322 2.502499 21 O 5.304823 3.434367 4.251896 2.654989 3.539056 22 C 3.970776 3.474788 4.565393 3.322041 1.485368 23 C 4.545953 2.909047 3.927736 2.383070 2.330745 16 17 18 19 20 16 H 0.000000 17 C 2.238458 0.000000 18 H 2.697020 1.094262 0.000000 19 O 3.349304 2.362051 3.338284 0.000000 20 O 2.934725 3.539705 4.528057 2.232650 0.000000 21 O 4.539671 2.505072 2.929069 2.232712 4.435026 22 C 2.249731 2.330236 3.340578 1.411339 1.220692 23 C 3.353206 1.492205 2.248464 1.406312 3.403267 21 22 23 21 O 0.000000 22 C 3.406518 0.000000 23 C 1.220470 2.278121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292061 0.708805 -0.667071 2 1 0 -2.895784 1.266569 -1.397195 3 6 0 -2.330041 -0.683825 -0.636892 4 1 0 -2.956747 -1.238539 -1.350350 5 6 0 -1.411217 -1.348383 0.168568 6 1 0 -1.256217 -2.433448 0.064544 7 6 0 -1.321015 1.358318 0.101258 8 1 0 -1.172957 2.446888 -0.000852 9 6 0 -0.961698 -0.740822 1.449585 10 1 0 0.053222 -1.135321 1.729938 11 1 0 -1.669510 -1.088786 2.253611 12 6 0 -0.939961 0.781252 1.424312 13 1 0 -1.667511 1.175713 2.187015 14 1 0 0.075048 1.154370 1.731335 15 6 0 0.290056 -0.705938 -1.116045 16 1 0 -0.093753 -1.345136 -1.911366 17 6 0 0.289317 0.705120 -1.098713 18 1 0 -0.041180 1.351364 -1.917584 19 8 0 2.065764 -0.019753 0.278996 20 8 0 1.868331 -2.234863 0.081427 21 8 0 1.897105 2.199991 0.107836 22 6 0 1.411476 -1.152640 -0.250487 23 6 0 1.427775 1.125333 -0.230376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215703 0.8840713 0.6775775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9059251351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002963 -0.003273 0.006079 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.500085536469E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.000276545 0.002854006 -0.000476233 2 1 -0.000085879 0.000210655 0.000001597 3 6 -0.000627563 -0.001669443 -0.001583554 4 1 -0.000192444 -0.000096333 0.000100643 5 6 0.004505719 -0.000333210 -0.001915301 6 1 -0.000305963 -0.000694529 0.000393626 7 6 -0.002494303 0.000441967 0.002548318 8 1 0.000889575 -0.000371312 -0.000542242 9 6 -0.000109929 0.000335301 0.000527211 10 1 -0.000191483 -0.000027179 0.000360058 11 1 0.000067184 0.000112198 0.000022615 12 6 0.000559475 -0.000226459 -0.000656019 13 1 -0.000155166 -0.000009654 -0.000056217 14 1 -0.000398981 0.000056659 0.000536822 15 6 -0.002079719 -0.000219677 0.004166909 16 1 -0.000263398 -0.000282803 -0.000295748 17 6 0.000441741 0.000579497 -0.000955090 18 1 0.000422021 -0.000267386 -0.000266288 19 8 0.000508690 -0.000646186 0.000082147 20 8 -0.000153729 -0.000199989 0.000086764 21 8 0.000040196 0.000420964 0.000023424 22 6 -0.000133894 -0.000602543 -0.001051589 23 6 0.000034396 0.000635455 -0.001051851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004505719 RMS 0.001094914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002651680 RMS 0.000462551 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05942 0.00116 0.00395 0.00769 0.00874 Eigenvalues --- 0.01139 0.01291 0.01376 0.01967 0.02272 Eigenvalues --- 0.02478 0.02621 0.02860 0.03240 0.03599 Eigenvalues --- 0.03696 0.03776 0.04107 0.04296 0.04423 Eigenvalues --- 0.04438 0.04754 0.04930 0.05314 0.06560 Eigenvalues --- 0.06845 0.07321 0.07798 0.08152 0.08313 Eigenvalues --- 0.08872 0.09410 0.09708 0.10409 0.12211 Eigenvalues --- 0.13472 0.15094 0.16917 0.18316 0.28493 Eigenvalues --- 0.31054 0.32287 0.32360 0.33452 0.35866 Eigenvalues --- 0.38420 0.39481 0.39959 0.40720 0.41229 Eigenvalues --- 0.41513 0.42018 0.42766 0.43553 0.44051 Eigenvalues --- 0.46279 0.48256 0.48906 0.54431 0.60804 Eigenvalues --- 0.72770 1.19452 1.20691 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 0.56940 0.54936 0.14223 -0.13461 0.13311 D15 D81 D9 D12 D35 1 -0.13188 -0.12473 0.12310 -0.12078 -0.11795 RFO step: Lambda0=1.824948188D-05 Lambda=-7.82613652D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01522480 RMS(Int)= 0.00021868 Iteration 2 RMS(Cart)= 0.00021062 RMS(Int)= 0.00014010 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 0.00015 0.00000 0.00017 0.00017 2.07772 R2 2.63328 0.00211 0.00000 0.00750 0.00762 2.64091 R3 2.64233 -0.00004 0.00000 -0.00743 -0.00733 2.63499 R4 2.07826 0.00009 0.00000 -0.00045 -0.00045 2.07781 R5 2.62845 0.00167 0.00000 0.00607 0.00609 2.63453 R6 2.08060 0.00060 0.00000 0.00268 0.00268 2.08328 R7 2.81068 0.00086 0.00000 0.00462 0.00458 2.81526 R8 4.20747 -0.00265 0.00000 -0.10137 -0.10138 4.10609 R9 2.08499 -0.00021 0.00000 -0.00185 -0.00185 2.08314 R10 2.82113 0.00020 0.00000 -0.00550 -0.00549 2.81564 R11 3.99076 0.00144 0.00000 0.10882 0.10878 4.09954 R12 2.12482 -0.00007 0.00000 -0.00042 -0.00042 2.12440 R13 2.12838 -0.00006 0.00000 -0.00044 -0.00044 2.12794 R14 2.87699 0.00034 0.00000 -0.00048 -0.00052 2.87648 R15 2.12680 0.00006 0.00000 0.00137 0.00137 2.12817 R16 2.12434 -0.00019 0.00000 -0.00022 -0.00022 2.12413 R17 2.06008 0.00047 0.00000 0.00441 0.00441 2.06449 R18 2.66671 0.00101 0.00000 -0.00155 -0.00157 2.66515 R19 2.80694 -0.00054 0.00000 0.00541 0.00545 2.81239 R20 2.06786 -0.00009 0.00000 -0.00315 -0.00315 2.06470 R21 2.81986 -0.00011 0.00000 -0.00664 -0.00664 2.81321 R22 2.66704 0.00017 0.00000 -0.00349 -0.00353 2.66352 R23 2.65754 0.00090 0.00000 0.00576 0.00569 2.66324 R24 2.30677 0.00014 0.00000 -0.00019 -0.00019 2.30658 R25 2.30635 0.00039 0.00000 0.00016 0.00016 2.30652 A1 2.10186 0.00028 0.00000 -0.00090 -0.00099 2.10086 A2 2.10670 0.00007 0.00000 0.00192 0.00183 2.10853 A3 2.06152 -0.00036 0.00000 -0.00066 -0.00048 2.06104 A4 2.10084 0.00020 0.00000 0.00015 0.00011 2.10094 A5 2.06239 -0.00021 0.00000 -0.00113 -0.00103 2.06136 A6 2.10729 0.00003 0.00000 0.00085 0.00080 2.10809 A7 2.10500 -0.00005 0.00000 -0.00216 -0.00244 2.10255 A8 2.09813 -0.00025 0.00000 -0.00675 -0.00721 2.09092 A9 1.60358 -0.00030 0.00000 0.01423 0.01426 1.61784 A10 2.02795 0.00018 0.00000 -0.00602 -0.00639 2.02156 A11 1.69339 0.00006 0.00000 0.00985 0.00987 1.70326 A12 1.71947 0.00060 0.00000 0.01954 0.01972 1.73919 A13 2.09514 -0.00036 0.00000 0.00771 0.00693 2.10206 A14 2.07680 0.00042 0.00000 0.01192 0.01129 2.08809 A15 1.64451 -0.00052 0.00000 -0.02345 -0.02331 1.62120 A16 2.01434 0.00012 0.00000 0.00852 0.00780 2.02214 A17 1.72162 0.00000 0.00000 -0.01865 -0.01854 1.70308 A18 1.76133 0.00012 0.00000 -0.01863 -0.01847 1.74287 A19 1.92221 0.00009 0.00000 0.00062 0.00064 1.92285 A20 1.87413 0.00012 0.00000 0.00041 0.00037 1.87450 A21 1.98057 -0.00001 0.00000 0.00054 0.00059 1.98117 A22 1.85549 -0.00011 0.00000 -0.00057 -0.00056 1.85493 A23 1.91986 -0.00005 0.00000 0.00035 0.00031 1.92017 A24 1.90678 -0.00005 0.00000 -0.00146 -0.00145 1.90532 A25 1.97961 0.00033 0.00000 0.00134 0.00146 1.98107 A26 1.87560 -0.00042 0.00000 -0.00323 -0.00323 1.87237 A27 1.92220 0.00037 0.00000 0.00243 0.00236 1.92456 A28 1.90702 0.00022 0.00000 -0.00138 -0.00142 1.90560 A29 1.91791 -0.00044 0.00000 0.00196 0.00191 1.91983 A30 1.85695 -0.00007 0.00000 -0.00147 -0.00145 1.85551 A31 1.55352 -0.00064 0.00000 0.00906 0.00922 1.56274 A32 1.85567 0.00084 0.00000 0.01942 0.01932 1.87500 A33 1.72530 0.00015 0.00000 0.00876 0.00875 1.73406 A34 2.20815 0.00004 0.00000 -0.00755 -0.00797 2.20019 A35 2.11134 -0.00039 0.00000 -0.00791 -0.00819 2.10315 A36 1.86915 0.00020 0.00000 -0.00192 -0.00204 1.86711 A37 1.89300 -0.00060 0.00000 -0.01798 -0.01808 1.87492 A38 1.58304 0.00021 0.00000 -0.01649 -0.01637 1.56666 A39 1.73555 0.00067 0.00000 0.00147 0.00154 1.73708 A40 2.19137 0.00028 0.00000 0.00839 0.00793 2.19930 A41 1.86328 -0.00016 0.00000 0.00354 0.00352 1.86681 A42 2.09392 -0.00026 0.00000 0.00704 0.00683 2.10074 A43 1.88326 0.00004 0.00000 0.00021 0.00014 1.88340 A44 1.90415 0.00004 0.00000 -0.00054 -0.00048 1.90368 A45 2.35693 -0.00019 0.00000 -0.00343 -0.00346 2.35347 A46 2.02210 0.00015 0.00000 0.00398 0.00395 2.02604 A47 1.90455 -0.00013 0.00000 -0.00094 -0.00095 1.90360 A48 2.34985 -0.00012 0.00000 0.00333 0.00333 2.35318 A49 2.02878 0.00025 0.00000 -0.00238 -0.00238 2.02640 D1 0.01099 -0.00030 0.00000 -0.01237 -0.01238 -0.00139 D2 2.98347 -0.00011 0.00000 -0.01313 -0.01312 2.97035 D3 -2.95856 -0.00024 0.00000 -0.01489 -0.01490 -2.97346 D4 0.01393 -0.00005 0.00000 -0.01566 -0.01565 -0.00173 D5 0.02997 -0.00046 0.00000 -0.04907 -0.04914 -0.01917 D6 2.69209 0.00000 0.00000 0.01846 0.01855 2.71065 D7 -1.75932 -0.00007 0.00000 -0.01448 -0.01451 -1.77383 D8 2.99902 -0.00049 0.00000 -0.04683 -0.04689 2.95212 D9 -0.62204 -0.00003 0.00000 0.02070 0.02080 -0.60125 D10 1.20973 -0.00010 0.00000 -0.01224 -0.01226 1.19747 D11 -2.91119 -0.00034 0.00000 -0.03648 -0.03651 -2.94770 D12 0.58445 0.00002 0.00000 0.01370 0.01369 0.59814 D13 -1.17812 -0.00046 0.00000 -0.01664 -0.01668 -1.19480 D14 0.06065 -0.00013 0.00000 -0.03732 -0.03733 0.02331 D15 -2.72690 0.00022 0.00000 0.01286 0.01287 -2.71403 D16 1.79371 -0.00026 0.00000 -0.01748 -0.01750 1.77622 D17 -2.70449 -0.00018 0.00000 -0.02306 -0.02303 -2.72751 D18 1.56539 -0.00017 0.00000 -0.02294 -0.02290 1.54249 D19 -0.54362 -0.00018 0.00000 -0.02173 -0.02170 -0.56532 D20 0.77611 0.00020 0.00000 0.02421 0.02414 0.80025 D21 -1.23720 0.00022 0.00000 0.02433 0.02427 -1.21293 D22 2.93697 0.00020 0.00000 0.02554 0.02547 2.96244 D23 -1.00778 -0.00023 0.00000 0.00403 0.00400 -1.00378 D24 -3.02109 -0.00021 0.00000 0.00415 0.00413 -3.01696 D25 1.15309 -0.00023 0.00000 0.00537 0.00533 1.15841 D26 -1.18684 0.00013 0.00000 -0.00383 -0.00388 -1.19072 D27 1.04647 0.00012 0.00000 -0.00460 -0.00468 1.04179 D28 2.98082 0.00062 0.00000 0.00199 0.00206 2.98288 D29 0.92768 0.00003 0.00000 -0.00258 -0.00266 0.92502 D30 -3.12220 0.00003 0.00000 -0.00335 -0.00345 -3.12565 D31 -1.18785 0.00053 0.00000 0.00325 0.00329 -1.18456 D32 2.98567 0.00037 0.00000 -0.00221 -0.00231 2.98336 D33 -1.06421 0.00036 0.00000 -0.00299 -0.00310 -1.06731 D34 0.87014 0.00086 0.00000 0.00361 0.00364 0.87378 D35 0.60996 0.00016 0.00000 -0.02730 -0.02740 0.58257 D36 -1.49977 -0.00003 0.00000 -0.02417 -0.02429 -1.52406 D37 2.76756 0.00010 0.00000 -0.02190 -0.02200 2.74556 D38 -2.98958 0.00046 0.00000 0.03692 0.03700 -2.95258 D39 1.18386 0.00027 0.00000 0.04005 0.04012 1.22398 D40 -0.83199 0.00040 0.00000 0.04232 0.04240 -0.78959 D41 -1.15467 0.00057 0.00000 0.00803 0.00807 -1.14661 D42 3.01878 0.00038 0.00000 0.01117 0.01118 3.02995 D43 1.00292 0.00051 0.00000 0.01344 0.01346 1.01638 D44 -1.02111 -0.00075 0.00000 -0.00934 -0.00939 -1.03051 D45 1.21483 -0.00052 0.00000 -0.01234 -0.01226 1.20257 D46 -2.96409 -0.00067 0.00000 -0.00830 -0.00836 -2.97246 D47 -3.13758 -0.00026 0.00000 -0.00871 -0.00876 3.13684 D48 -0.90163 -0.00003 0.00000 -0.01171 -0.01163 -0.91326 D49 1.20262 -0.00019 0.00000 -0.00767 -0.00773 1.19489 D50 1.08395 -0.00042 0.00000 -0.00698 -0.00690 1.07705 D51 -2.96329 -0.00019 0.00000 -0.00997 -0.00977 -2.97306 D52 -0.85903 -0.00035 0.00000 -0.00593 -0.00587 -0.86490 D53 -0.04089 0.00029 0.00000 0.02948 0.02942 -0.01147 D54 2.05105 0.00012 0.00000 0.02528 0.02527 2.07632 D55 -2.20083 -0.00010 0.00000 0.02383 0.02379 -2.17703 D56 2.12125 0.00036 0.00000 0.03096 0.03092 2.15218 D57 -2.06999 0.00019 0.00000 0.02676 0.02677 -2.04322 D58 -0.03868 -0.00003 0.00000 0.02531 0.02530 -0.01338 D59 -2.13142 0.00017 0.00000 0.02963 0.02958 -2.10183 D60 -0.03948 0.00000 0.00000 0.02543 0.02543 -0.01405 D61 1.99183 -0.00021 0.00000 0.02398 0.02396 2.01579 D62 -0.01231 0.00003 0.00000 0.00572 0.00571 -0.00660 D63 -1.84042 0.00010 0.00000 0.03821 0.03837 -1.80205 D64 1.84343 0.00047 0.00000 0.00153 0.00153 1.84496 D65 1.75417 -0.00012 0.00000 0.03012 0.02997 1.78413 D66 -0.07394 -0.00005 0.00000 0.06261 0.06262 -0.01132 D67 -2.67328 0.00032 0.00000 0.02592 0.02579 -2.64749 D68 -1.84388 -0.00055 0.00000 -0.01101 -0.01104 -1.85492 D69 2.61120 -0.00048 0.00000 0.02148 0.02162 2.63282 D70 0.01186 -0.00011 0.00000 -0.01520 -0.01521 -0.00335 D71 -1.91951 -0.00091 0.00000 -0.01407 -0.01402 -1.93353 D72 1.22655 -0.00073 0.00000 -0.01628 -0.01623 1.21032 D73 2.71973 -0.00016 0.00000 -0.02858 -0.02855 2.69118 D74 -0.41739 0.00001 0.00000 -0.03078 -0.03076 -0.44815 D75 0.00402 0.00011 0.00000 0.00980 0.00977 0.01379 D76 -3.13309 0.00029 0.00000 0.00760 0.00755 -3.12554 D77 1.94219 -0.00036 0.00000 -0.00189 -0.00196 1.94023 D78 -1.20388 -0.00035 0.00000 -0.00039 -0.00045 -1.20433 D79 -0.02415 0.00008 0.00000 0.01601 0.01603 -0.00812 D80 3.11297 0.00009 0.00000 0.01751 0.01755 3.13051 D81 -2.65977 0.00022 0.00000 -0.01880 -0.01879 -2.67856 D82 0.47735 0.00024 0.00000 -0.01729 -0.01727 0.46008 D83 -0.01922 -0.00006 0.00000 0.00034 0.00036 -0.01886 D84 3.11886 -0.00020 0.00000 0.00206 0.00209 3.12095 D85 0.02664 0.00000 0.00000 -0.00988 -0.00989 0.01675 D86 -3.11140 -0.00001 0.00000 -0.01108 -0.01110 -3.12250 Item Value Threshold Converged? Maximum Force 0.002652 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.060713 0.001800 NO RMS Displacement 0.015258 0.001200 NO Predicted change in Energy=-4.077084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553282 0.516574 0.007242 2 1 0 -2.158844 1.070115 -0.724705 3 6 0 -1.553062 -0.880928 0.011549 4 1 0 -2.159461 -1.439256 -0.716125 5 6 0 -0.618211 -1.535120 0.812611 6 1 0 -0.458189 -2.621195 0.711743 7 6 0 -0.619698 1.175717 0.806142 8 1 0 -0.462935 2.261842 0.701583 9 6 0 -0.212318 -0.937528 2.115511 10 1 0 0.802634 -1.316033 2.416173 11 1 0 -0.932583 -1.311136 2.896308 12 6 0 -0.221525 0.584609 2.114600 13 1 0 -0.957163 0.950675 2.884736 14 1 0 0.784658 0.975299 2.428325 15 6 0 1.047392 -0.883799 -0.421415 16 1 0 0.687472 -1.524432 -1.229847 17 6 0 1.049474 0.526531 -0.418048 18 1 0 0.700343 1.171355 -1.228030 19 8 0 2.824175 -0.184859 0.966719 20 8 0 2.635200 -2.402528 0.778183 21 8 0 2.635501 2.034511 0.797840 22 6 0 2.175780 -1.322100 0.444338 23 6 0 2.176665 0.957045 0.453900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099481 0.000000 3 C 1.397509 2.171545 0.000000 4 H 2.171632 2.509386 1.099527 0.000000 5 C 2.394249 3.394722 1.394136 2.172942 0.000000 6 H 3.397227 4.310613 2.171992 2.515972 1.102425 7 C 1.394378 2.173388 2.394230 3.395034 2.710846 8 H 2.171849 2.516072 3.397282 4.311175 3.801758 9 C 2.890916 3.985777 2.495487 3.472932 1.489770 10 H 3.835588 4.932461 3.394236 4.312828 2.153651 11 H 3.474550 4.503977 2.981931 3.817240 2.119149 12 C 2.493825 3.471393 2.888531 3.983043 2.519085 13 H 2.970484 3.806096 3.459056 4.485922 3.253885 14 H 3.396768 4.314486 3.840744 4.938165 3.298602 15 C 2.984677 3.766923 2.636252 3.267919 2.172849 16 H 3.273694 3.884373 2.641051 2.894166 2.424161 17 C 2.637292 3.268459 2.989763 3.774974 2.923371 18 H 2.652067 2.904916 3.290327 3.905870 3.637005 19 O 4.535938 5.409839 4.533990 5.407597 3.700943 20 O 5.163225 6.107436 4.521563 5.113671 3.367234 21 O 4.524940 5.121909 5.163535 6.111531 4.830024 22 C 4.180631 5.087073 3.779709 4.489401 2.826197 23 C 3.782330 4.494278 4.181468 5.090502 3.761767 6 7 8 9 10 6 H 0.000000 7 C 3.801518 0.000000 8 H 4.883050 1.102349 0.000000 9 C 2.205845 2.519169 3.506846 0.000000 10 H 2.489619 3.289992 4.164454 1.124184 0.000000 11 H 2.591067 3.263607 4.219426 1.126059 1.800424 12 C 3.507306 1.489970 2.206355 1.522165 2.179974 13 H 4.210597 2.117801 2.594143 2.170671 2.907645 14 H 4.174457 2.154962 2.488638 2.179614 2.291434 15 C 2.563078 2.920222 3.665688 2.832975 2.880737 16 H 2.507031 3.625570 4.403377 3.513616 3.653787 17 C 3.668467 2.169382 2.559738 3.186613 3.389510 18 H 4.414561 2.424951 2.503156 4.057043 4.413364 19 O 4.095688 3.706375 4.106305 3.332645 2.732600 20 O 3.101820 4.837250 5.600059 3.470307 2.687338 21 O 5.590522 3.366589 3.108255 4.321961 4.147837 22 C 2.949059 3.766257 4.457985 2.940021 2.402853 23 C 4.451151 2.826931 2.954883 3.472405 3.302327 11 12 13 14 15 11 H 0.000000 12 C 2.170374 0.000000 13 H 2.261974 1.126178 0.000000 14 H 2.897534 1.124040 1.800793 0.000000 15 C 3.887185 3.193391 4.279506 3.412666 0.000000 16 H 4.437931 4.057050 5.075507 4.431740 1.092481 17 C 4.276741 2.834274 3.887784 2.893675 1.410335 18 H 5.083244 3.516715 4.439693 3.662578 2.234888 19 O 4.370931 3.344548 4.389390 2.764396 2.360592 20 O 4.290299 4.343947 5.346644 4.190130 2.503340 21 O 5.322419 3.463909 4.293841 2.684405 3.539097 22 C 3.959065 3.488894 4.575629 3.339081 1.488253 23 C 4.558226 2.940739 3.966092 2.415858 2.330266 16 17 18 19 20 16 H 0.000000 17 C 2.235288 0.000000 18 H 2.695818 1.092594 0.000000 19 O 3.344377 2.360767 3.341691 0.000000 20 O 2.932044 3.539051 4.532240 2.233677 0.000000 21 O 4.535682 2.503572 2.931557 2.233769 4.437083 22 C 2.249199 2.330174 3.345301 1.409473 1.220592 23 C 3.348198 1.488689 2.248186 1.409325 3.406192 21 22 23 21 O 0.000000 22 C 3.406339 0.000000 23 C 1.220557 2.279165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310407 0.686466 -0.665660 2 1 0 -2.921524 1.234490 -1.397141 3 6 0 -2.305433 -0.710991 -0.654751 4 1 0 -2.913602 -1.274800 -1.376701 5 6 0 -1.364345 -1.358231 0.144653 6 1 0 -1.201157 -2.444228 0.048111 7 6 0 -1.375043 1.352526 0.125383 8 1 0 -1.222488 2.438663 0.014901 9 6 0 -0.953911 -0.753105 1.442644 10 1 0 0.063820 -1.126766 1.739953 11 1 0 -1.668959 -1.125425 2.228833 12 6 0 -0.968276 0.768971 1.434587 13 1 0 -1.701255 1.136210 2.206698 14 1 0 0.038148 1.164524 1.741368 15 6 0 0.292798 -0.707173 -1.100849 16 1 0 -0.069023 -1.352839 -1.904413 17 6 0 0.290122 0.703156 -1.104156 18 1 0 -0.065271 1.342954 -1.915399 19 8 0 2.074183 0.004312 0.274960 20 8 0 1.891770 -2.214849 0.097864 21 8 0 1.877147 2.222209 0.096552 22 6 0 1.427016 -1.137567 -0.238754 23 6 0 1.420232 1.141587 -0.239967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201002 0.8818136 0.6760206 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6349493647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000083 0.001107 -0.006540 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504112907474E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.000281392 -0.000563869 -0.000003550 2 1 -0.000000943 0.000006060 0.000064857 3 6 0.000240024 0.000541901 0.000051907 4 1 0.000012525 0.000017228 0.000053177 5 6 -0.000340627 -0.000106914 0.000080759 6 1 0.000007694 0.000102551 -0.000013693 7 6 -0.000472138 0.000121874 0.000115296 8 1 0.000101175 -0.000074987 -0.000005013 9 6 0.000002356 0.000086258 -0.000093260 10 1 -0.000128665 0.000019219 0.000211017 11 1 -0.000053454 -0.000010545 -0.000057328 12 6 0.000059703 -0.000043673 -0.000133939 13 1 0.000032914 -0.000029311 0.000008960 14 1 -0.000056089 0.000021170 0.000002083 15 6 0.000285456 0.000559012 0.000069826 16 1 0.000143415 0.000062136 -0.000044818 17 6 0.000238825 -0.000595456 0.000114811 18 1 -0.000186683 -0.000032605 0.000107053 19 8 0.000143103 0.000023221 -0.000024667 20 8 -0.000020911 0.000012934 -0.000047905 21 8 -0.000004068 -0.000008229 -0.000020907 22 6 -0.000144022 -0.000301444 -0.000173180 23 6 -0.000140982 0.000193469 -0.000261486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595456 RMS 0.000189316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634173 RMS 0.000102743 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05990 0.00116 0.00395 0.00868 0.00899 Eigenvalues --- 0.01149 0.01293 0.01387 0.01960 0.02274 Eigenvalues --- 0.02491 0.02622 0.02858 0.03251 0.03628 Eigenvalues --- 0.03697 0.03796 0.04108 0.04296 0.04425 Eigenvalues --- 0.04448 0.04762 0.04933 0.05328 0.06572 Eigenvalues --- 0.06886 0.07332 0.07800 0.08153 0.08324 Eigenvalues --- 0.08874 0.09413 0.09719 0.10426 0.12213 Eigenvalues --- 0.13472 0.15098 0.16913 0.18322 0.28496 Eigenvalues --- 0.31067 0.32287 0.32360 0.33453 0.35880 Eigenvalues --- 0.38427 0.39486 0.39961 0.40732 0.41233 Eigenvalues --- 0.41515 0.42018 0.42767 0.43561 0.44053 Eigenvalues --- 0.46323 0.48256 0.48910 0.54434 0.60861 Eigenvalues --- 0.72798 1.19453 1.20691 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D6 D67 1 -0.57388 -0.54348 -0.14344 -0.13757 0.13317 D15 D81 D9 D35 D12 1 0.13265 0.12710 -0.12473 0.11968 0.11916 RFO step: Lambda0=1.026403787D-06 Lambda=-2.85795822D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01001985 RMS(Int)= 0.00005399 Iteration 2 RMS(Cart)= 0.00006526 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07772 -0.00004 0.00000 0.00003 0.00003 2.07775 R2 2.64091 -0.00063 0.00000 -0.00213 -0.00213 2.63878 R3 2.63499 -0.00027 0.00000 0.00001 0.00001 2.63501 R4 2.07781 -0.00005 0.00000 -0.00009 -0.00009 2.07772 R5 2.63453 -0.00025 0.00000 0.00066 0.00066 2.63520 R6 2.08328 -0.00010 0.00000 -0.00035 -0.00035 2.08293 R7 2.81526 0.00001 0.00000 0.00024 0.00024 2.81550 R8 4.10609 0.00032 0.00000 -0.00612 -0.00613 4.09996 R9 2.08314 -0.00006 0.00000 -0.00005 -0.00005 2.08309 R10 2.81564 -0.00010 0.00000 -0.00048 -0.00048 2.81516 R11 4.09954 0.00014 0.00000 0.00124 0.00124 4.10077 R12 2.12440 -0.00007 0.00000 -0.00052 -0.00052 2.12388 R13 2.12794 0.00000 0.00000 0.00035 0.00035 2.12829 R14 2.87648 -0.00007 0.00000 -0.00021 -0.00021 2.87627 R15 2.12817 -0.00002 0.00000 -0.00021 -0.00021 2.12796 R16 2.12413 -0.00004 0.00000 0.00006 0.00006 2.12419 R17 2.06449 -0.00005 0.00000 0.00037 0.00037 2.06486 R18 2.66515 -0.00038 0.00000 -0.00080 -0.00080 2.66435 R19 2.81239 -0.00017 0.00000 0.00022 0.00022 2.81261 R20 2.06470 -0.00004 0.00000 0.00005 0.00005 2.06476 R21 2.81321 -0.00018 0.00000 -0.00088 -0.00088 2.81233 R22 2.66352 0.00010 0.00000 0.00045 0.00044 2.66396 R23 2.66324 0.00011 0.00000 0.00055 0.00054 2.66378 R24 2.30658 -0.00003 0.00000 -0.00016 -0.00016 2.30643 R25 2.30652 -0.00001 0.00000 -0.00003 -0.00003 2.30649 A1 2.10086 -0.00001 0.00000 0.00030 0.00031 2.10117 A2 2.10853 -0.00006 0.00000 -0.00115 -0.00115 2.10738 A3 2.06104 0.00008 0.00000 0.00077 0.00076 2.06180 A4 2.10094 -0.00004 0.00000 0.00059 0.00060 2.10154 A5 2.06136 0.00010 0.00000 0.00001 0.00000 2.06136 A6 2.10809 -0.00006 0.00000 -0.00037 -0.00037 2.10772 A7 2.10255 0.00001 0.00000 0.00043 0.00043 2.10298 A8 2.09092 -0.00005 0.00000 -0.00327 -0.00329 2.08763 A9 1.61784 -0.00017 0.00000 0.00115 0.00116 1.61901 A10 2.02156 0.00003 0.00000 0.00061 0.00062 2.02218 A11 1.70326 -0.00003 0.00000 0.00026 0.00026 1.70352 A12 1.73919 0.00023 0.00000 0.00429 0.00428 1.74347 A13 2.10206 0.00003 0.00000 0.00082 0.00081 2.10288 A14 2.08809 -0.00001 0.00000 0.00204 0.00202 2.09011 A15 1.62120 -0.00018 0.00000 -0.00351 -0.00350 1.61770 A16 2.02214 0.00000 0.00000 -0.00051 -0.00051 2.02164 A17 1.70308 -0.00003 0.00000 -0.00047 -0.00046 1.70262 A18 1.74287 0.00020 0.00000 -0.00180 -0.00182 1.74105 A19 1.92285 0.00013 0.00000 0.00235 0.00237 1.92521 A20 1.87450 -0.00002 0.00000 -0.00252 -0.00250 1.87200 A21 1.98117 -0.00009 0.00000 0.00063 0.00057 1.98174 A22 1.85493 -0.00005 0.00000 -0.00032 -0.00033 1.85460 A23 1.92017 -0.00002 0.00000 -0.00019 -0.00018 1.91999 A24 1.90532 0.00005 0.00000 -0.00009 -0.00007 1.90526 A25 1.98107 -0.00004 0.00000 -0.00040 -0.00046 1.98061 A26 1.87237 -0.00002 0.00000 0.00163 0.00165 1.87402 A27 1.92456 0.00006 0.00000 -0.00143 -0.00141 1.92315 A28 1.90560 0.00001 0.00000 -0.00039 -0.00037 1.90523 A29 1.91983 0.00002 0.00000 0.00066 0.00067 1.92050 A30 1.85551 -0.00002 0.00000 -0.00002 -0.00003 1.85548 A31 1.56274 0.00004 0.00000 0.00276 0.00278 1.56552 A32 1.87500 -0.00013 0.00000 -0.00008 -0.00011 1.87488 A33 1.73406 0.00012 0.00000 0.00662 0.00664 1.74069 A34 2.20019 -0.00004 0.00000 -0.00207 -0.00208 2.19811 A35 2.10315 -0.00013 0.00000 -0.00292 -0.00295 2.10020 A36 1.86711 0.00015 0.00000 0.00037 0.00036 1.86747 A37 1.87492 0.00008 0.00000 0.00072 0.00069 1.87561 A38 1.56666 -0.00014 0.00000 -0.00468 -0.00467 1.56199 A39 1.73708 0.00010 0.00000 0.00101 0.00102 1.73810 A40 2.19930 -0.00001 0.00000 -0.00019 -0.00019 2.19911 A41 1.86681 0.00005 0.00000 0.00044 0.00043 1.86724 A42 2.10074 -0.00005 0.00000 0.00156 0.00155 2.10230 A43 1.88340 -0.00008 0.00000 0.00023 0.00022 1.88362 A44 1.90368 -0.00009 0.00000 -0.00068 -0.00068 1.90300 A45 2.35347 0.00001 0.00000 0.00032 0.00032 2.35379 A46 2.02604 0.00009 0.00000 0.00035 0.00035 2.02639 A47 1.90360 -0.00003 0.00000 -0.00029 -0.00029 1.90331 A48 2.35318 0.00000 0.00000 0.00037 0.00037 2.35355 A49 2.02640 0.00003 0.00000 -0.00008 -0.00008 2.02632 D1 -0.00139 0.00000 0.00000 0.00172 0.00172 0.00032 D2 2.97035 0.00002 0.00000 0.00318 0.00318 2.97353 D3 -2.97346 -0.00003 0.00000 0.00232 0.00232 -2.97114 D4 -0.00173 -0.00001 0.00000 0.00379 0.00378 0.00206 D5 -0.01917 -0.00008 0.00000 -0.00424 -0.00424 -0.02341 D6 2.71065 -0.00006 0.00000 0.00213 0.00214 2.71279 D7 -1.77383 0.00007 0.00000 -0.00169 -0.00170 -1.77553 D8 2.95212 -0.00005 0.00000 -0.00470 -0.00470 2.94743 D9 -0.60125 -0.00002 0.00000 0.00167 0.00169 -0.59956 D10 1.19747 0.00010 0.00000 -0.00215 -0.00216 1.19531 D11 -2.94770 0.00002 0.00000 -0.00377 -0.00377 -2.95148 D12 0.59814 0.00004 0.00000 0.00241 0.00240 0.60054 D13 -1.19480 -0.00012 0.00000 -0.00270 -0.00269 -1.19749 D14 0.02331 0.00004 0.00000 -0.00220 -0.00221 0.02110 D15 -2.71403 0.00006 0.00000 0.00398 0.00397 -2.71006 D16 1.77622 -0.00009 0.00000 -0.00113 -0.00112 1.77509 D17 -2.72751 -0.00001 0.00000 -0.01740 -0.01739 -2.74490 D18 1.54249 -0.00001 0.00000 -0.01684 -0.01683 1.52566 D19 -0.56532 0.00000 0.00000 -0.01537 -0.01537 -0.58069 D20 0.80025 0.00001 0.00000 -0.01150 -0.01150 0.78874 D21 -1.21293 0.00002 0.00000 -0.01095 -0.01095 -1.22388 D22 2.96244 0.00002 0.00000 -0.00948 -0.00949 2.95295 D23 -1.00378 -0.00008 0.00000 -0.01429 -0.01429 -1.01807 D24 -3.01696 -0.00008 0.00000 -0.01373 -0.01374 -3.03070 D25 1.15841 -0.00007 0.00000 -0.01227 -0.01228 1.14614 D26 -1.19072 0.00002 0.00000 -0.00791 -0.00790 -1.19862 D27 1.04179 -0.00004 0.00000 -0.00908 -0.00907 1.03272 D28 2.98288 0.00013 0.00000 -0.00604 -0.00604 2.97684 D29 0.92502 -0.00001 0.00000 -0.00722 -0.00722 0.91780 D30 -3.12565 -0.00006 0.00000 -0.00839 -0.00839 -3.13404 D31 -1.18456 0.00011 0.00000 -0.00536 -0.00536 -1.18992 D32 2.98336 0.00007 0.00000 -0.00549 -0.00547 2.97790 D33 -1.06731 0.00002 0.00000 -0.00665 -0.00664 -1.07394 D34 0.87378 0.00019 0.00000 -0.00362 -0.00361 0.87018 D35 0.58257 -0.00005 0.00000 -0.01493 -0.01493 0.56764 D36 -1.52406 -0.00001 0.00000 -0.01532 -0.01532 -1.53938 D37 2.74556 -0.00001 0.00000 -0.01546 -0.01547 2.73009 D38 -2.95258 -0.00002 0.00000 -0.00857 -0.00857 -2.96115 D39 1.22398 0.00002 0.00000 -0.00896 -0.00895 1.21503 D40 -0.78959 0.00002 0.00000 -0.00910 -0.00910 -0.79869 D41 -1.14661 0.00005 0.00000 -0.01024 -0.01023 -1.15683 D42 3.02995 0.00009 0.00000 -0.01063 -0.01061 3.01934 D43 1.01638 0.00009 0.00000 -0.01077 -0.01077 1.00562 D44 -1.03051 0.00001 0.00000 -0.00904 -0.00904 -1.03955 D45 1.20257 -0.00004 0.00000 -0.01092 -0.01092 1.19166 D46 -2.97246 -0.00011 0.00000 -0.01014 -0.01014 -2.98259 D47 3.13684 0.00002 0.00000 -0.00915 -0.00916 3.12768 D48 -0.91326 -0.00003 0.00000 -0.01103 -0.01103 -0.92430 D49 1.19489 -0.00010 0.00000 -0.01025 -0.01025 1.18464 D50 1.07705 -0.00001 0.00000 -0.00805 -0.00807 1.06898 D51 -2.97306 -0.00006 0.00000 -0.00993 -0.00994 -2.98300 D52 -0.86490 -0.00013 0.00000 -0.00915 -0.00916 -0.87407 D53 -0.01147 0.00004 0.00000 0.02044 0.02044 0.00897 D54 2.07632 -0.00001 0.00000 0.02197 0.02197 2.09829 D55 -2.17703 -0.00002 0.00000 0.02210 0.02211 -2.15493 D56 2.15218 0.00013 0.00000 0.02384 0.02383 2.17601 D57 -2.04322 0.00008 0.00000 0.02537 0.02536 -2.01786 D58 -0.01338 0.00007 0.00000 0.02550 0.02550 0.01212 D59 -2.10183 0.00009 0.00000 0.02329 0.02329 -2.07854 D60 -0.01405 0.00004 0.00000 0.02482 0.02482 0.01078 D61 2.01579 0.00003 0.00000 0.02495 0.02496 2.04075 D62 -0.00660 0.00001 0.00000 0.01075 0.01076 0.00416 D63 -1.80205 0.00014 0.00000 0.01648 0.01649 -1.78556 D64 1.84496 0.00018 0.00000 0.01236 0.01236 1.85733 D65 1.78413 -0.00007 0.00000 0.01335 0.01334 1.79748 D66 -0.01132 0.00007 0.00000 0.01908 0.01908 0.00776 D67 -2.64749 0.00010 0.00000 0.01495 0.01495 -2.63254 D68 -1.85492 -0.00013 0.00000 0.00319 0.00319 -1.85173 D69 2.63282 0.00000 0.00000 0.00892 0.00892 2.64174 D70 -0.00335 0.00004 0.00000 0.00479 0.00480 0.00144 D71 -1.93353 0.00000 0.00000 -0.00809 -0.00808 -1.94161 D72 1.21032 0.00006 0.00000 -0.00635 -0.00634 1.20398 D73 2.69118 -0.00008 0.00000 -0.01472 -0.01471 2.67647 D74 -0.44815 -0.00003 0.00000 -0.01298 -0.01298 -0.46113 D75 0.01379 -0.00004 0.00000 -0.00546 -0.00547 0.00832 D76 -3.12554 0.00001 0.00000 -0.00372 -0.00373 -3.12927 D77 1.94023 0.00012 0.00000 -0.00134 -0.00136 1.93887 D78 -1.20433 0.00008 0.00000 -0.00126 -0.00128 -1.20561 D79 -0.00812 -0.00002 0.00000 -0.00265 -0.00265 -0.01076 D80 3.13051 -0.00006 0.00000 -0.00257 -0.00257 3.12795 D81 -2.67856 0.00000 0.00000 -0.00591 -0.00591 -2.68447 D82 0.46008 -0.00003 0.00000 -0.00583 -0.00583 0.45424 D83 -0.01886 0.00003 0.00000 0.00379 0.00380 -0.01506 D84 3.12095 -0.00001 0.00000 0.00242 0.00243 3.12338 D85 0.01675 -0.00001 0.00000 -0.00078 -0.00079 0.01596 D86 -3.12250 0.00002 0.00000 -0.00084 -0.00085 -3.12335 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.048952 0.001800 NO RMS Displacement 0.010021 0.001200 NO Predicted change in Energy=-1.394501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552447 0.517623 0.010069 2 1 0 -2.158143 1.074485 -0.719268 3 6 0 -1.551420 -0.878756 0.007932 4 1 0 -2.155922 -1.434613 -0.723136 5 6 0 -0.618596 -1.536266 0.809251 6 1 0 -0.459844 -2.622182 0.706718 7 6 0 -0.619230 1.174555 0.811228 8 1 0 -0.459998 2.260484 0.708646 9 6 0 -0.222639 -0.942183 2.116951 10 1 0 0.783414 -1.330756 2.433248 11 1 0 -0.958487 -1.308519 2.886856 12 6 0 -0.216335 0.579858 2.116322 13 1 0 -0.940675 0.952798 2.893675 14 1 0 0.796618 0.960922 2.420056 15 6 0 1.049246 -0.885295 -0.416202 16 1 0 0.697756 -1.528886 -1.226256 17 6 0 1.046236 0.524613 -0.418755 18 1 0 0.685999 1.164605 -1.227745 19 8 0 2.830287 -0.174142 0.959738 20 8 0 2.642683 -2.393771 0.789274 21 8 0 2.635615 2.043881 0.778018 22 6 0 2.180780 -1.316428 0.449247 23 6 0 2.177125 0.963333 0.443465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099498 0.000000 3 C 1.396380 2.170733 0.000000 4 H 2.170944 2.509102 1.099482 0.000000 5 C 2.393581 3.394496 1.394487 2.172997 0.000000 6 H 3.396686 4.310801 2.172412 2.516244 1.102238 7 C 1.394386 2.172715 2.393814 3.394622 2.710822 8 H 2.172331 2.515796 3.396620 4.310441 3.801393 9 C 2.887625 3.982119 2.493521 3.470759 1.489899 10 H 3.839863 4.937236 3.396750 4.314306 2.155280 11 H 3.458827 4.485757 2.970601 3.805495 2.117507 12 C 2.495069 3.472153 2.890556 3.985300 2.519570 13 H 2.979736 3.814498 3.472047 4.500875 3.262514 14 H 3.394504 4.312640 3.836149 4.933126 3.291424 15 C 2.986418 3.770933 2.635033 3.266353 2.169608 16 H 3.283307 3.897529 2.646636 2.899223 2.424072 17 C 2.633835 3.265074 2.983173 3.766302 2.920084 18 H 2.638448 2.890643 3.272349 3.884210 3.625745 19 O 4.537485 5.409489 4.538918 5.411390 3.711176 20 O 5.165509 6.111663 4.527280 5.121911 3.372188 21 O 4.523170 5.114852 5.163923 6.108372 4.838214 22 C 4.182535 5.090004 3.783600 4.493933 2.830978 23 C 3.781031 4.489861 4.181510 5.087868 3.768004 6 7 8 9 10 6 H 0.000000 7 C 3.801518 0.000000 8 H 4.882667 1.102325 0.000000 9 C 2.206224 2.518487 3.506671 0.000000 10 H 2.488851 3.297717 4.173408 1.123910 0.000000 11 H 2.593715 3.254072 4.210805 1.126245 1.800131 12 C 3.507042 1.489717 2.205771 1.522054 2.179538 13 H 4.218348 2.118747 2.591418 2.170214 2.898119 14 H 4.165676 2.153738 2.489351 2.180037 2.291754 15 C 2.560289 2.921195 3.665928 2.835101 2.896285 16 H 2.504341 3.632407 4.409486 3.516871 3.665864 17 C 3.665691 2.170036 2.559887 3.192388 3.412534 18 H 4.403960 2.420978 2.502773 4.056004 4.431612 19 O 4.108757 3.706778 4.100784 3.354011 2.774649 20 O 3.112019 4.834615 5.594213 3.475615 2.699913 21 O 5.599920 3.369101 3.103957 4.344990 4.190300 22 C 2.957056 3.765113 4.453683 2.949189 2.426746 23 C 4.458568 2.828333 2.950821 3.491477 3.341334 11 12 13 14 15 11 H 0.000000 12 C 2.170364 0.000000 13 H 2.261397 1.126069 0.000000 14 H 2.906658 1.124072 1.800714 0.000000 15 C 3.888484 3.187797 4.277109 3.393626 0.000000 16 H 4.439526 4.056500 5.081048 4.416391 1.092676 17 C 4.278592 2.832623 3.886303 2.882971 1.409914 18 H 5.074507 3.512680 4.435881 3.655157 2.234422 19 O 4.399478 3.344864 4.385233 2.748947 2.360309 20 O 4.306512 4.333302 5.335586 4.161894 2.503539 21 O 5.348210 3.473909 4.296082 2.692768 3.538757 22 C 3.974543 3.481551 4.568161 3.314560 1.488370 23 C 4.578595 2.945192 3.965391 2.410958 2.329928 16 17 18 19 20 16 H 0.000000 17 C 2.233910 0.000000 18 H 2.693517 1.092623 0.000000 19 O 3.340897 2.360369 3.342947 0.000000 20 O 2.931404 3.539059 4.534205 2.234056 0.000000 21 O 4.531785 2.503311 2.932100 2.233953 4.437672 22 C 2.247623 2.330247 3.346968 1.409708 1.220508 23 C 3.344795 1.488223 2.248757 1.409613 3.406827 21 22 23 21 O 0.000000 22 C 3.406852 0.000000 23 C 1.220542 2.279771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304958 0.704276 -0.661832 2 1 0 -2.911211 1.264706 -1.387967 3 6 0 -2.307685 -0.692089 -0.667693 4 1 0 -2.915736 -1.244370 -1.398528 5 6 0 -1.374373 -1.354234 0.129230 6 1 0 -1.218827 -2.440293 0.023355 7 6 0 -1.367725 1.356564 0.138435 8 1 0 -1.205869 2.442334 0.038298 9 6 0 -0.973137 -0.764710 1.437385 10 1 0 0.032757 -1.156819 1.749799 11 1 0 -1.707792 -1.131132 2.208387 12 6 0 -0.962750 0.757305 1.440794 13 1 0 -1.683892 1.130103 2.221184 14 1 0 0.052075 1.134843 1.742678 15 6 0 0.291748 -0.704456 -1.099194 16 1 0 -0.063752 -1.344935 -1.909963 17 6 0 0.292514 0.705458 -1.097980 18 1 0 -0.068282 1.348572 -1.904239 19 8 0 2.078564 -0.001753 0.273597 20 8 0 1.884522 -2.220408 0.097748 21 8 0 1.889334 2.217261 0.098341 22 6 0 1.424556 -1.140927 -0.238099 23 6 0 1.427004 1.138842 -0.237794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201461 0.8803439 0.6751046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5241875921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002696 0.000730 0.002285 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504151107319E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.000047458 0.000244628 -0.000131676 2 1 -0.000049960 0.000022910 0.000018616 3 6 -0.000068806 -0.000268379 -0.000057244 4 1 -0.000028515 -0.000000576 0.000009066 5 6 0.000182823 0.000049212 0.000103182 6 1 0.000052648 0.000030372 -0.000038802 7 6 0.000125890 0.000124755 0.000055509 8 1 -0.000054994 -0.000018034 -0.000001866 9 6 0.000039489 -0.000123182 0.000109545 10 1 0.000106331 -0.000035526 -0.000187484 11 1 0.000001796 0.000030956 0.000015114 12 6 -0.000027383 -0.000088713 -0.000140329 13 1 -0.000007402 0.000019596 -0.000006527 14 1 -0.000055987 -0.000013106 0.000133799 15 6 -0.000095225 -0.000472009 0.000022957 16 1 -0.000115467 -0.000014262 0.000075135 17 6 -0.000010567 0.000411624 0.000104601 18 1 0.000201498 -0.000038843 -0.000081757 19 8 -0.000039025 -0.000062340 0.000037526 20 8 -0.000047556 0.000034297 0.000024542 21 8 -0.000002600 -0.000001075 -0.000004462 22 6 -0.000040903 0.000169240 0.000004057 23 6 -0.000018627 -0.000001545 -0.000063502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472009 RMS 0.000114675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312308 RMS 0.000063637 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06018 0.00127 0.00398 0.00817 0.00896 Eigenvalues --- 0.01145 0.01295 0.01404 0.01971 0.02274 Eigenvalues --- 0.02566 0.02636 0.02868 0.03258 0.03651 Eigenvalues --- 0.03692 0.03794 0.04111 0.04303 0.04432 Eigenvalues --- 0.04474 0.04762 0.04933 0.05338 0.06609 Eigenvalues --- 0.06905 0.07335 0.07807 0.08157 0.08373 Eigenvalues --- 0.08887 0.09418 0.09728 0.10471 0.12216 Eigenvalues --- 0.13478 0.15107 0.16915 0.18325 0.28497 Eigenvalues --- 0.31081 0.32288 0.32360 0.33457 0.35886 Eigenvalues --- 0.38432 0.39488 0.39963 0.40744 0.41234 Eigenvalues --- 0.41516 0.42019 0.42768 0.43569 0.44055 Eigenvalues --- 0.46364 0.48257 0.48912 0.54445 0.60895 Eigenvalues --- 0.72817 1.19454 1.20693 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D6 D67 1 0.57018 0.54768 0.14084 0.13711 -0.13656 D15 D81 D9 D73 D12 1 -0.13377 -0.12682 0.12362 0.12234 -0.12003 RFO step: Lambda0=2.944396891D-07 Lambda=-9.71770318D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00420126 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07775 0.00003 0.00000 -0.00002 -0.00002 2.07773 R2 2.63878 0.00031 0.00000 0.00070 0.00070 2.63947 R3 2.63501 0.00013 0.00000 0.00005 0.00005 2.63505 R4 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R5 2.63520 0.00014 0.00000 -0.00016 -0.00016 2.63504 R6 2.08293 -0.00002 0.00000 0.00004 0.00004 2.08297 R7 2.81550 -0.00012 0.00000 -0.00027 -0.00027 2.81523 R8 4.09996 -0.00027 0.00000 0.00166 0.00166 4.10163 R9 2.08309 -0.00003 0.00000 -0.00012 -0.00012 2.08297 R10 2.81516 0.00008 0.00000 0.00008 0.00008 2.81524 R11 4.10077 0.00005 0.00000 0.00060 0.00060 4.10137 R12 2.12388 0.00005 0.00000 0.00020 0.00020 2.12408 R13 2.12829 0.00000 0.00000 -0.00014 -0.00014 2.12815 R14 2.87627 0.00004 0.00000 0.00003 0.00003 2.87629 R15 2.12796 0.00001 0.00000 0.00020 0.00020 2.12816 R16 2.12419 -0.00002 0.00000 -0.00013 -0.00013 2.12406 R17 2.06486 -0.00001 0.00000 -0.00017 -0.00017 2.06468 R18 2.66435 0.00029 0.00000 0.00031 0.00031 2.66466 R19 2.81261 -0.00010 0.00000 -0.00027 -0.00027 2.81234 R20 2.06476 -0.00003 0.00000 -0.00006 -0.00006 2.06470 R21 2.81233 -0.00008 0.00000 -0.00001 -0.00001 2.81233 R22 2.66396 -0.00003 0.00000 -0.00013 -0.00013 2.66383 R23 2.66378 0.00001 0.00000 0.00002 0.00002 2.66380 R24 2.30643 -0.00004 0.00000 0.00005 0.00005 2.30647 R25 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.10117 0.00004 0.00000 0.00014 0.00014 2.10131 A2 2.10738 0.00002 0.00000 0.00040 0.00040 2.10778 A3 2.06180 -0.00006 0.00000 -0.00031 -0.00031 2.06149 A4 2.10154 0.00000 0.00000 -0.00030 -0.00030 2.10124 A5 2.06136 -0.00002 0.00000 0.00016 0.00016 2.06151 A6 2.10772 0.00002 0.00000 0.00011 0.00011 2.10783 A7 2.10298 -0.00001 0.00000 -0.00020 -0.00020 2.10278 A8 2.08763 0.00004 0.00000 0.00145 0.00145 2.08908 A9 1.61901 0.00006 0.00000 -0.00057 -0.00056 1.61844 A10 2.02218 -0.00002 0.00000 -0.00007 -0.00007 2.02210 A11 1.70352 -0.00002 0.00000 -0.00083 -0.00083 1.70270 A12 1.74347 -0.00007 0.00000 -0.00158 -0.00158 1.74189 A13 2.10288 -0.00001 0.00000 -0.00005 -0.00005 2.10283 A14 2.09011 -0.00003 0.00000 -0.00114 -0.00114 2.08897 A15 1.61770 0.00008 0.00000 0.00083 0.00083 1.61853 A16 2.02164 0.00004 0.00000 0.00047 0.00047 2.02211 A17 1.70262 0.00003 0.00000 -0.00006 -0.00006 1.70256 A18 1.74105 -0.00011 0.00000 0.00104 0.00104 1.74209 A19 1.92521 -0.00008 0.00000 -0.00105 -0.00105 1.92416 A20 1.87200 0.00000 0.00000 0.00099 0.00099 1.87299 A21 1.98174 0.00002 0.00000 -0.00050 -0.00052 1.98122 A22 1.85460 0.00005 0.00000 0.00044 0.00044 1.85504 A23 1.91999 0.00005 0.00000 0.00032 0.00033 1.92032 A24 1.90526 -0.00003 0.00000 -0.00010 -0.00010 1.90516 A25 1.98061 0.00007 0.00000 0.00068 0.00067 1.98128 A26 1.87402 0.00000 0.00000 -0.00104 -0.00104 1.87298 A27 1.92315 0.00001 0.00000 0.00113 0.00114 1.92428 A28 1.90523 -0.00001 0.00000 -0.00013 -0.00013 1.90510 A29 1.92050 -0.00004 0.00000 -0.00019 -0.00019 1.92031 A30 1.85548 -0.00002 0.00000 -0.00057 -0.00057 1.85491 A31 1.56552 -0.00006 0.00000 -0.00131 -0.00131 1.56421 A32 1.87488 0.00013 0.00000 0.00033 0.00033 1.87521 A33 1.74069 -0.00009 0.00000 -0.00243 -0.00243 1.73826 A34 2.19811 0.00003 0.00000 0.00065 0.00065 2.19876 A35 2.10020 0.00008 0.00000 0.00132 0.00132 2.10152 A36 1.86747 -0.00009 0.00000 -0.00022 -0.00022 1.86725 A37 1.87561 -0.00012 0.00000 -0.00050 -0.00050 1.87511 A38 1.56199 0.00013 0.00000 0.00199 0.00199 1.56398 A39 1.73810 0.00000 0.00000 0.00030 0.00030 1.73841 A40 2.19911 -0.00001 0.00000 -0.00028 -0.00028 2.19883 A41 1.86724 0.00002 0.00000 0.00005 0.00005 1.86729 A42 2.10230 -0.00002 0.00000 -0.00078 -0.00078 2.10151 A43 1.88362 0.00003 0.00000 -0.00009 -0.00009 1.88353 A44 1.90300 0.00007 0.00000 0.00028 0.00028 1.90328 A45 2.35379 -0.00004 0.00000 -0.00023 -0.00023 2.35356 A46 2.02639 -0.00003 0.00000 -0.00005 -0.00005 2.02634 A47 1.90331 -0.00002 0.00000 -0.00003 -0.00003 1.90327 A48 2.35355 0.00001 0.00000 0.00002 0.00002 2.35357 A49 2.02632 0.00002 0.00000 0.00002 0.00001 2.02634 D1 0.00032 0.00002 0.00000 -0.00038 -0.00038 -0.00006 D2 2.97353 0.00003 0.00000 -0.00056 -0.00056 2.97297 D3 -2.97114 -0.00001 0.00000 -0.00195 -0.00195 -2.97309 D4 0.00206 0.00000 0.00000 -0.00212 -0.00212 -0.00006 D5 -0.02341 0.00001 0.00000 0.00011 0.00011 -0.02330 D6 2.71279 0.00002 0.00000 -0.00182 -0.00182 2.71097 D7 -1.77553 -0.00007 0.00000 -0.00031 -0.00031 -1.77584 D8 2.94743 0.00005 0.00000 0.00165 0.00165 2.94908 D9 -0.59956 0.00005 0.00000 -0.00028 -0.00027 -0.59983 D10 1.19531 -0.00004 0.00000 0.00123 0.00123 1.19654 D11 -2.95148 0.00002 0.00000 0.00248 0.00248 -2.94899 D12 0.60054 -0.00001 0.00000 -0.00078 -0.00079 0.59976 D13 -1.19749 0.00003 0.00000 0.00113 0.00113 -1.19635 D14 0.02110 0.00003 0.00000 0.00226 0.00226 0.02337 D15 -2.71006 0.00000 0.00000 -0.00100 -0.00100 -2.71107 D16 1.77509 0.00004 0.00000 0.00092 0.00092 1.77601 D17 -2.74490 0.00001 0.00000 0.00777 0.00777 -2.73713 D18 1.52566 -0.00001 0.00000 0.00725 0.00725 1.53291 D19 -0.58069 0.00002 0.00000 0.00701 0.00701 -0.57368 D20 0.78874 -0.00002 0.00000 0.00471 0.00471 0.79345 D21 -1.22388 -0.00004 0.00000 0.00418 0.00418 -1.21970 D22 2.95295 -0.00001 0.00000 0.00394 0.00394 2.95689 D23 -1.01807 0.00005 0.00000 0.00654 0.00653 -1.01154 D24 -3.03070 0.00003 0.00000 0.00601 0.00601 -3.02469 D25 1.14614 0.00005 0.00000 0.00577 0.00577 1.15191 D26 -1.19862 0.00000 0.00000 0.00326 0.00326 -1.19536 D27 1.03272 0.00004 0.00000 0.00352 0.00352 1.03625 D28 2.97684 -0.00006 0.00000 0.00240 0.00240 2.97925 D29 0.91780 0.00000 0.00000 0.00284 0.00284 0.92064 D30 -3.13404 0.00004 0.00000 0.00310 0.00310 -3.13094 D31 -1.18992 -0.00006 0.00000 0.00198 0.00198 -1.18794 D32 2.97790 -0.00004 0.00000 0.00215 0.00216 2.98005 D33 -1.07394 -0.00001 0.00000 0.00242 0.00242 -1.07153 D34 0.87018 -0.00011 0.00000 0.00130 0.00130 0.87148 D35 0.56764 0.00002 0.00000 0.00661 0.00661 0.57424 D36 -1.53938 -0.00001 0.00000 0.00707 0.00707 -1.53231 D37 2.73009 0.00002 0.00000 0.00773 0.00773 2.73782 D38 -2.96115 0.00001 0.00000 0.00467 0.00467 -2.95647 D39 1.21503 -0.00001 0.00000 0.00513 0.00513 1.22016 D40 -0.79869 0.00001 0.00000 0.00579 0.00579 -0.79290 D41 -1.15683 0.00000 0.00000 0.00530 0.00530 -1.15153 D42 3.01934 -0.00003 0.00000 0.00576 0.00576 3.02510 D43 1.00562 0.00000 0.00000 0.00642 0.00642 1.01204 D44 -1.03955 0.00001 0.00000 0.00342 0.00342 -1.03613 D45 1.19166 0.00002 0.00000 0.00379 0.00379 1.19545 D46 -2.98259 0.00002 0.00000 0.00340 0.00340 -2.97919 D47 3.12768 0.00000 0.00000 0.00333 0.00333 3.13101 D48 -0.92430 0.00001 0.00000 0.00369 0.00369 -0.92060 D49 1.18464 0.00002 0.00000 0.00330 0.00330 1.18794 D50 1.06898 -0.00003 0.00000 0.00260 0.00260 1.07158 D51 -2.98300 -0.00001 0.00000 0.00297 0.00297 -2.98003 D52 -0.87407 -0.00001 0.00000 0.00258 0.00258 -0.87149 D53 0.00897 -0.00004 0.00000 -0.00934 -0.00934 -0.00038 D54 2.09829 0.00000 0.00000 -0.01031 -0.01031 2.08797 D55 -2.15493 -0.00006 0.00000 -0.01118 -0.01118 -2.16611 D56 2.17601 -0.00010 0.00000 -0.01085 -0.01085 2.16515 D57 -2.01786 -0.00007 0.00000 -0.01182 -0.01182 -2.02968 D58 0.01212 -0.00013 0.00000 -0.01269 -0.01269 -0.00057 D59 -2.07854 -0.00003 0.00000 -0.01020 -0.01020 -2.08874 D60 0.01078 0.00001 0.00000 -0.01117 -0.01117 -0.00039 D61 2.04075 -0.00006 0.00000 -0.01204 -0.01204 2.02871 D62 0.00416 -0.00003 0.00000 -0.00424 -0.00424 -0.00008 D63 -1.78556 -0.00011 0.00000 -0.00634 -0.00634 -1.79190 D64 1.85733 -0.00008 0.00000 -0.00408 -0.00408 1.85325 D65 1.79748 0.00000 0.00000 -0.00539 -0.00539 1.79208 D66 0.00776 -0.00007 0.00000 -0.00749 -0.00749 0.00027 D67 -2.63254 -0.00004 0.00000 -0.00524 -0.00524 -2.63778 D68 -1.85173 0.00005 0.00000 -0.00154 -0.00154 -1.85327 D69 2.64174 -0.00002 0.00000 -0.00365 -0.00364 2.63809 D70 0.00144 0.00001 0.00000 -0.00139 -0.00139 0.00005 D71 -1.94161 -0.00007 0.00000 0.00227 0.00228 -1.93933 D72 1.20398 -0.00009 0.00000 0.00126 0.00126 1.20525 D73 2.67647 0.00003 0.00000 0.00499 0.00500 2.68146 D74 -0.46113 0.00002 0.00000 0.00398 0.00398 -0.45715 D75 0.00832 0.00000 0.00000 0.00160 0.00160 0.00993 D76 -3.12927 -0.00001 0.00000 0.00059 0.00059 -3.12868 D77 1.93887 -0.00014 0.00000 0.00034 0.00033 1.93920 D78 -1.20561 -0.00010 0.00000 0.00011 0.00011 -1.20550 D79 -0.01076 -0.00001 0.00000 0.00074 0.00074 -0.01002 D80 3.12795 0.00003 0.00000 0.00051 0.00052 3.12846 D81 -2.68447 0.00001 0.00000 0.00269 0.00269 -2.68177 D82 0.45424 0.00005 0.00000 0.00247 0.00247 0.45671 D83 -0.01506 -0.00001 0.00000 -0.00113 -0.00113 -0.01619 D84 3.12338 0.00000 0.00000 -0.00034 -0.00033 3.12304 D85 0.01596 0.00001 0.00000 0.00026 0.00026 0.01623 D86 -3.12335 -0.00002 0.00000 0.00044 0.00044 -3.12291 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.020218 0.001800 NO RMS Displacement 0.004201 0.001200 NO Predicted change in Energy=-4.722680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552431 0.517421 0.008760 2 1 0 -2.158436 1.073149 -0.721173 3 6 0 -1.551795 -0.879327 0.009367 4 1 0 -2.157360 -1.436173 -0.720076 5 6 0 -0.618271 -1.535678 0.810678 6 1 0 -0.458566 -2.621482 0.708186 7 6 0 -0.619542 1.175297 0.809570 8 1 0 -0.460822 2.261165 0.706255 9 6 0 -0.218371 -0.940527 2.116530 10 1 0 0.791594 -1.324669 2.426073 11 1 0 -0.947788 -1.310294 2.890790 12 6 0 -0.219368 0.581541 2.115977 13 1 0 -0.949586 0.950857 2.889704 14 1 0 0.789906 0.967223 2.425818 15 6 0 1.048406 -0.884778 -0.417954 16 1 0 0.693267 -1.527110 -1.227291 17 6 0 1.047768 0.525301 -0.418440 18 1 0 0.691851 1.166820 -1.228087 19 8 0 2.828726 -0.178416 0.961490 20 8 0 2.639053 -2.397368 0.785573 21 8 0 2.637189 2.040220 0.783779 22 6 0 2.178800 -1.318730 0.447332 23 6 0 2.177798 0.960918 0.446470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099490 0.000000 3 C 1.396749 2.171143 0.000000 4 H 2.171099 2.509322 1.099488 0.000000 5 C 2.393939 3.394798 1.394404 2.172995 0.000000 6 H 3.396829 4.310791 2.172234 2.516106 1.102262 7 C 1.394410 2.172971 2.393930 3.394772 2.710975 8 H 2.172269 2.516114 3.396847 4.310797 3.801541 9 C 2.889294 3.983880 2.494373 3.471552 1.489756 10 H 3.838118 4.935318 3.395625 4.313585 2.154471 11 H 3.465867 4.493634 2.975426 3.810154 2.118076 12 C 2.494299 3.471467 2.889170 3.983739 2.519036 13 H 2.975084 3.809817 3.465339 4.493011 3.258063 14 H 3.395737 4.313640 3.838300 4.935518 3.294867 15 C 2.985398 3.769516 2.635086 3.266840 2.170488 16 H 3.278885 3.892262 2.643718 2.896827 2.423535 17 C 2.635071 3.266730 2.985586 3.769776 2.921310 18 H 2.643541 2.896527 3.279018 3.892512 3.629942 19 O 4.537226 5.410135 4.537266 5.410238 3.707653 20 O 5.164105 6.109883 4.524395 5.118247 3.369466 21 O 4.524654 5.118411 5.164403 6.110204 4.835886 22 C 4.181612 5.089018 3.781829 4.492095 2.828903 23 C 3.781915 4.492094 4.181797 5.089250 3.766117 6 7 8 9 10 6 H 0.000000 7 C 3.801542 0.000000 8 H 4.882648 1.102259 0.000000 9 C 2.206068 2.519085 3.506920 0.000000 10 H 2.489129 3.294573 4.169475 1.124016 0.000000 11 H 2.592743 3.258432 4.214813 1.126168 1.800449 12 C 3.506914 1.489759 2.206071 1.522069 2.179872 13 H 4.214467 2.118079 2.592922 2.170210 2.902531 14 H 4.169861 2.154552 2.489077 2.179861 2.291892 15 C 2.560331 2.921091 3.665866 2.833979 2.889281 16 H 2.504084 3.629776 4.406988 3.515153 3.660289 17 C 3.666138 2.170352 2.560079 3.190271 3.402832 18 H 4.407249 2.423194 2.503582 4.056584 4.423839 19 O 4.103538 3.707583 4.103392 3.346600 2.758406 20 O 3.106680 4.835592 5.596199 3.472565 2.693516 21 O 5.596506 3.369727 3.106847 4.337661 4.174426 22 C 2.953118 3.765914 4.455367 2.945452 2.416566 23 C 4.455614 2.828941 2.953039 3.485143 3.326304 11 12 13 14 15 11 H 0.000000 12 C 2.170247 0.000000 13 H 2.261152 1.126174 0.000000 14 H 2.902216 1.124004 1.800359 0.000000 15 C 3.887626 3.190321 4.278099 3.403493 0.000000 16 H 4.438317 4.056692 5.078281 4.424504 1.092584 17 C 4.278160 2.834090 3.887717 2.889912 1.410079 18 H 5.078352 3.515058 4.438148 3.660666 2.234391 19 O 4.389237 3.346827 4.389637 2.759263 2.360372 20 O 4.298733 4.337562 5.340067 4.174951 2.503310 21 O 5.340178 3.473099 4.299604 2.694452 3.538928 22 C 3.968137 3.485200 4.571981 3.327013 1.488229 23 C 4.571913 2.945773 3.968630 2.417457 2.330097 16 17 18 19 20 16 H 0.000000 17 C 2.234345 0.000000 18 H 2.693930 1.092590 0.000000 19 O 3.342144 2.360347 3.342177 0.000000 20 O 2.931732 3.538902 4.533195 2.233981 0.000000 21 O 4.533109 2.503312 2.931685 2.233968 4.437589 22 C 2.248242 2.330074 3.346043 1.409638 1.220532 23 C 3.345981 1.488220 2.248238 1.409623 3.406734 21 22 23 21 O 0.000000 22 C 3.406738 0.000000 23 C 1.220537 2.279649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306478 0.698604 -0.663820 2 1 0 -2.914563 1.255001 -1.391510 3 6 0 -2.306665 -0.698145 -0.663813 4 1 0 -2.914965 -1.254320 -1.391491 5 6 0 -1.370887 -1.355390 0.134128 6 1 0 -1.212162 -2.441244 0.030644 7 6 0 -1.370561 1.355585 0.134185 8 1 0 -1.211542 2.441404 0.030811 9 6 0 -0.966324 -0.761037 1.438906 10 1 0 0.044431 -1.145906 1.744947 11 1 0 -1.693397 -1.130706 2.215414 12 6 0 -0.966424 0.761032 1.439008 13 1 0 -1.693864 1.130446 2.215301 14 1 0 0.044096 1.145986 1.745678 15 6 0 0.292106 -0.704944 -1.099724 16 1 0 -0.066084 -1.346718 -1.908159 17 6 0 0.292299 0.705135 -1.099605 18 1 0 -0.065912 1.347212 -1.907797 19 8 0 2.077391 -0.000224 0.274133 20 8 0 1.885828 -2.218988 0.097893 21 8 0 1.886578 2.218601 0.098005 22 6 0 1.425096 -1.139934 -0.238364 23 6 0 1.425437 1.139715 -0.238247 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200590 0.8807229 0.6753409 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5486238743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000820 -0.000147 -0.000696 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504198032527E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.000022630 0.000024217 0.000011739 2 1 -0.000001120 -0.000002066 0.000003754 3 6 0.000022763 -0.000014413 0.000009431 4 1 0.000001085 -0.000004898 0.000004187 5 6 -0.000021362 0.000000403 -0.000024683 6 1 0.000002897 0.000010634 -0.000000592 7 6 -0.000021503 -0.000001226 -0.000003401 8 1 -0.000002405 -0.000008831 0.000000502 9 6 0.000004312 -0.000006074 -0.000010674 10 1 0.000002616 -0.000001183 -0.000003870 11 1 0.000001552 0.000001681 0.000000699 12 6 0.000004330 0.000009126 0.000015579 13 1 -0.000005427 0.000001478 -0.000003339 14 1 0.000017362 0.000001854 -0.000025249 15 6 0.000024131 -0.000036276 0.000012321 16 1 -0.000002537 -0.000000810 0.000006973 17 6 -0.000004414 0.000039132 0.000013806 18 1 0.000011826 -0.000006890 -0.000003253 19 8 0.000001778 -0.000008195 0.000004066 20 8 -0.000001383 0.000004834 0.000003612 21 8 -0.000011500 -0.000012699 0.000003584 22 6 -0.000023947 0.000013736 -0.000012443 23 6 -0.000021683 -0.000003534 -0.000002746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039132 RMS 0.000012782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028312 RMS 0.000008339 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06025 0.00151 0.00406 0.00816 0.00901 Eigenvalues --- 0.01148 0.01297 0.01399 0.01976 0.02272 Eigenvalues --- 0.02565 0.02650 0.02873 0.03270 0.03642 Eigenvalues --- 0.03686 0.03800 0.04111 0.04304 0.04433 Eigenvalues --- 0.04484 0.04763 0.04929 0.05342 0.06626 Eigenvalues --- 0.06933 0.07342 0.07809 0.08159 0.08400 Eigenvalues --- 0.08894 0.09422 0.09735 0.10495 0.12217 Eigenvalues --- 0.13478 0.15108 0.16915 0.18325 0.28501 Eigenvalues --- 0.31090 0.32288 0.32360 0.33458 0.35895 Eigenvalues --- 0.38432 0.39488 0.39963 0.40753 0.41235 Eigenvalues --- 0.41517 0.42018 0.42768 0.43567 0.44055 Eigenvalues --- 0.46398 0.48258 0.48912 0.54440 0.60929 Eigenvalues --- 0.72831 1.19454 1.20693 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 -0.57425 -0.54407 -0.14142 0.13604 -0.13534 D15 D81 D9 D73 D12 1 0.13121 0.12663 -0.12411 -0.12108 0.11963 RFO step: Lambda0=2.308923712D-10 Lambda=-1.29446141D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038443 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63947 0.00002 0.00000 0.00003 0.00003 2.63950 R3 2.63505 -0.00002 0.00000 -0.00011 -0.00011 2.63494 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63504 -0.00002 0.00000 -0.00007 -0.00007 2.63497 R6 2.08297 -0.00001 0.00000 -0.00001 -0.00001 2.08296 R7 2.81523 0.00000 0.00000 0.00005 0.00005 2.81528 R8 4.10163 -0.00002 0.00000 -0.00044 -0.00044 4.10119 R9 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R10 2.81524 -0.00002 0.00000 0.00001 0.00001 2.81525 R11 4.10137 -0.00002 0.00000 0.00029 0.00029 4.10166 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R14 2.87629 0.00000 0.00000 0.00004 0.00004 2.87633 R15 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R16 2.12406 0.00001 0.00000 0.00004 0.00004 2.12410 R17 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 R18 2.66466 0.00001 0.00000 0.00006 0.00006 2.66472 R19 2.81234 -0.00003 0.00000 -0.00002 -0.00002 2.81232 R20 2.06470 -0.00001 0.00000 -0.00004 -0.00004 2.06466 R21 2.81233 -0.00003 0.00000 -0.00004 -0.00004 2.81229 R22 2.66383 0.00000 0.00000 -0.00003 -0.00003 2.66380 R23 2.66380 0.00000 0.00000 0.00001 0.00001 2.66381 R24 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R25 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 A1 2.10131 0.00000 0.00000 -0.00004 -0.00004 2.10127 A2 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A3 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A4 2.10124 0.00001 0.00000 0.00005 0.00005 2.10129 A5 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A6 2.10783 -0.00001 0.00000 -0.00003 -0.00003 2.10780 A7 2.10278 0.00000 0.00000 0.00002 0.00002 2.10279 A8 2.08908 0.00000 0.00000 -0.00004 -0.00004 2.08904 A9 1.61844 0.00001 0.00000 0.00023 0.00023 1.61867 A10 2.02210 0.00000 0.00000 -0.00003 -0.00003 2.02208 A11 1.70270 0.00000 0.00000 -0.00001 -0.00001 1.70268 A12 1.74189 -0.00002 0.00000 -0.00009 -0.00009 1.74180 A13 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10282 A14 2.08897 0.00000 0.00000 0.00014 0.00014 2.08910 A15 1.61853 0.00001 0.00000 0.00006 0.00006 1.61859 A16 2.02211 0.00000 0.00000 -0.00003 -0.00003 2.02208 A17 1.70256 0.00000 0.00000 0.00006 0.00006 1.70261 A18 1.74209 -0.00002 0.00000 -0.00037 -0.00037 1.74172 A19 1.92416 -0.00001 0.00000 -0.00005 -0.00005 1.92411 A20 1.87299 0.00000 0.00000 0.00002 0.00002 1.87301 A21 1.98122 0.00000 0.00000 0.00001 0.00001 1.98124 A22 1.85504 0.00000 0.00000 0.00004 0.00004 1.85508 A23 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92030 A24 1.90516 -0.00001 0.00000 -0.00001 -0.00001 1.90515 A25 1.98128 0.00000 0.00000 -0.00004 -0.00004 1.98124 A26 1.87298 0.00000 0.00000 0.00004 0.00004 1.87302 A27 1.92428 -0.00001 0.00000 -0.00018 -0.00018 1.92411 A28 1.90510 0.00000 0.00000 0.00005 0.00005 1.90515 A29 1.92031 0.00001 0.00000 -0.00002 -0.00002 1.92030 A30 1.85491 0.00001 0.00000 0.00016 0.00016 1.85507 A31 1.56421 0.00001 0.00000 0.00011 0.00011 1.56433 A32 1.87521 0.00000 0.00000 0.00005 0.00005 1.87526 A33 1.73826 -0.00001 0.00000 -0.00018 -0.00018 1.73809 A34 2.19876 0.00000 0.00000 0.00000 0.00000 2.19876 A35 2.10152 0.00000 0.00000 0.00001 0.00001 2.10152 A36 1.86725 0.00000 0.00000 -0.00001 -0.00001 1.86724 A37 1.87511 0.00000 0.00000 -0.00005 -0.00005 1.87506 A38 1.56398 0.00001 0.00000 0.00024 0.00024 1.56422 A39 1.73841 -0.00002 0.00000 -0.00038 -0.00038 1.73803 A40 2.19883 0.00000 0.00000 0.00000 0.00000 2.19884 A41 1.86729 0.00000 0.00000 -0.00002 -0.00002 1.86727 A42 2.10151 0.00001 0.00000 0.00009 0.00009 2.10161 A43 1.88353 0.00000 0.00000 -0.00002 -0.00002 1.88351 A44 1.90328 0.00000 0.00000 0.00003 0.00003 1.90331 A45 2.35356 0.00000 0.00000 -0.00001 -0.00001 2.35355 A46 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02632 A47 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A48 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A49 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 D1 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D2 2.97297 0.00000 0.00000 0.00011 0.00011 2.97307 D3 -2.97309 0.00000 0.00000 -0.00005 -0.00005 -2.97314 D4 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D5 -0.02330 0.00000 0.00000 -0.00015 -0.00015 -0.02345 D6 2.71097 0.00001 0.00000 0.00012 0.00012 2.71109 D7 -1.77584 -0.00001 0.00000 -0.00025 -0.00025 -1.77609 D8 2.94908 0.00000 0.00000 -0.00008 -0.00008 2.94900 D9 -0.59983 0.00001 0.00000 0.00019 0.00019 -0.59965 D10 1.19654 -0.00001 0.00000 -0.00018 -0.00018 1.19636 D11 -2.94899 0.00000 0.00000 -0.00013 -0.00013 -2.94913 D12 0.59976 -0.00001 0.00000 0.00002 0.00002 0.59977 D13 -1.19635 0.00001 0.00000 -0.00001 -0.00001 -1.19636 D14 0.02337 0.00000 0.00000 -0.00004 -0.00004 0.02333 D15 -2.71107 -0.00001 0.00000 0.00011 0.00011 -2.71096 D16 1.77601 0.00001 0.00000 0.00009 0.00009 1.77610 D17 -2.73713 0.00000 0.00000 -0.00029 -0.00029 -2.73742 D18 1.53291 0.00000 0.00000 -0.00033 -0.00033 1.53258 D19 -0.57368 0.00001 0.00000 -0.00034 -0.00034 -0.57402 D20 0.79345 0.00000 0.00000 -0.00016 -0.00016 0.79329 D21 -1.21970 0.00000 0.00000 -0.00020 -0.00020 -1.21990 D22 2.95689 0.00000 0.00000 -0.00021 -0.00021 2.95669 D23 -1.01154 0.00001 0.00000 -0.00009 -0.00009 -1.01162 D24 -3.02469 0.00001 0.00000 -0.00013 -0.00013 -3.02481 D25 1.15191 0.00001 0.00000 -0.00014 -0.00014 1.15177 D26 -1.19536 -0.00001 0.00000 -0.00028 -0.00028 -1.19564 D27 1.03625 -0.00001 0.00000 -0.00022 -0.00022 1.03603 D28 2.97925 -0.00001 0.00000 -0.00029 -0.00029 2.97896 D29 0.92064 0.00000 0.00000 -0.00022 -0.00022 0.92042 D30 -3.13094 0.00000 0.00000 -0.00016 -0.00016 -3.13110 D31 -1.18794 0.00000 0.00000 -0.00023 -0.00023 -1.18817 D32 2.98005 -0.00001 0.00000 -0.00027 -0.00027 2.97979 D33 -1.07153 -0.00001 0.00000 -0.00021 -0.00021 -1.07174 D34 0.87148 -0.00001 0.00000 -0.00028 -0.00028 0.87119 D35 0.57424 -0.00001 0.00000 -0.00051 -0.00051 0.57373 D36 -1.53231 -0.00001 0.00000 -0.00058 -0.00058 -1.53289 D37 2.73782 -0.00001 0.00000 -0.00070 -0.00070 2.73712 D38 -2.95647 0.00000 0.00000 -0.00026 -0.00026 -2.95673 D39 1.22016 0.00000 0.00000 -0.00032 -0.00032 1.21984 D40 -0.79290 0.00000 0.00000 -0.00044 -0.00044 -0.79334 D41 -1.15153 -0.00001 0.00000 -0.00040 -0.00040 -1.15193 D42 3.02510 -0.00001 0.00000 -0.00047 -0.00047 3.02463 D43 1.01204 -0.00001 0.00000 -0.00058 -0.00058 1.01145 D44 -1.03613 0.00000 0.00000 -0.00008 -0.00008 -1.03620 D45 1.19545 0.00000 0.00000 0.00001 0.00001 1.19545 D46 -2.97919 0.00001 0.00000 0.00011 0.00011 -2.97908 D47 3.13101 0.00000 0.00000 -0.00009 -0.00009 3.13092 D48 -0.92060 0.00000 0.00000 0.00000 0.00000 -0.92061 D49 1.18794 0.00001 0.00000 0.00010 0.00010 1.18805 D50 1.07158 0.00001 0.00000 0.00002 0.00002 1.07160 D51 -2.98003 0.00001 0.00000 0.00010 0.00010 -2.97993 D52 -0.87149 0.00001 0.00000 0.00021 0.00021 -0.87128 D53 -0.00038 0.00000 0.00000 0.00056 0.00056 0.00018 D54 2.08797 0.00000 0.00000 0.00062 0.00062 2.08859 D55 -2.16611 0.00001 0.00000 0.00083 0.00083 -2.16527 D56 2.16515 0.00000 0.00000 0.00049 0.00049 2.16565 D57 -2.02968 0.00000 0.00000 0.00055 0.00055 -2.02913 D58 -0.00057 0.00001 0.00000 0.00076 0.00076 0.00019 D59 -2.08874 0.00000 0.00000 0.00053 0.00053 -2.08821 D60 -0.00039 0.00000 0.00000 0.00059 0.00059 0.00020 D61 2.02871 0.00001 0.00000 0.00080 0.00080 2.02952 D62 -0.00008 0.00000 0.00000 0.00018 0.00018 0.00010 D63 -1.79190 -0.00001 0.00000 -0.00010 -0.00010 -1.79199 D64 1.85325 -0.00002 0.00000 -0.00028 -0.00028 1.85297 D65 1.79208 0.00001 0.00000 0.00037 0.00037 1.79245 D66 0.00027 -0.00001 0.00000 0.00010 0.00010 0.00036 D67 -2.63778 -0.00001 0.00000 -0.00008 -0.00008 -2.63786 D68 -1.85327 0.00002 0.00000 0.00036 0.00036 -1.85291 D69 2.63809 0.00000 0.00000 0.00009 0.00009 2.63818 D70 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D71 -1.93933 0.00001 0.00000 0.00001 0.00001 -1.93932 D72 1.20525 0.00000 0.00000 -0.00012 -0.00012 1.20512 D73 2.68146 0.00001 0.00000 -0.00002 -0.00002 2.68145 D74 -0.45715 0.00000 0.00000 -0.00015 -0.00015 -0.45730 D75 0.00993 0.00000 0.00000 0.00000 0.00000 0.00992 D76 -3.12868 0.00000 0.00000 -0.00014 -0.00014 -3.12882 D77 1.93920 0.00000 0.00000 -0.00005 -0.00005 1.93915 D78 -1.20550 0.00000 0.00000 0.00017 0.00017 -1.20533 D79 -0.01002 0.00000 0.00000 0.00017 0.00017 -0.00985 D80 3.12846 0.00001 0.00000 0.00038 0.00038 3.12885 D81 -2.68177 0.00000 0.00000 0.00002 0.00002 -2.68175 D82 0.45671 0.00000 0.00000 0.00024 0.00024 0.45695 D83 -0.01619 0.00000 0.00000 0.00011 0.00011 -0.01609 D84 3.12304 0.00000 0.00000 0.00022 0.00022 3.12326 D85 0.01623 0.00000 0.00000 -0.00017 -0.00017 0.01606 D86 -3.12291 0.00000 0.00000 -0.00034 -0.00034 -3.12325 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001906 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-6.460781D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552571 0.517463 0.008857 2 1 0 -2.158796 1.073194 -0.720890 3 6 0 -1.551843 -0.879300 0.009308 4 1 0 -2.157508 -1.436149 -0.720049 5 6 0 -0.618197 -1.535660 0.810407 6 1 0 -0.458511 -2.621457 0.707877 7 6 0 -0.619648 1.175317 0.809544 8 1 0 -0.460993 2.261186 0.706245 9 6 0 -0.218222 -0.940580 2.116295 10 1 0 0.791684 -1.324919 2.425807 11 1 0 -0.947719 -1.310190 2.890544 12 6 0 -0.218905 0.581510 2.115760 13 1 0 -0.948578 0.951017 2.889894 14 1 0 0.790718 0.966970 2.424810 15 6 0 1.048415 -0.884836 -0.417940 16 1 0 0.693544 -1.527263 -1.227316 17 6 0 1.047754 0.525274 -0.418586 18 1 0 0.692010 1.166688 -1.228367 19 8 0 2.828307 -0.178294 0.961966 20 8 0 2.638646 -2.397240 0.786342 21 8 0 2.636471 2.040309 0.784366 22 6 0 2.178548 -1.318651 0.447737 23 6 0 2.177419 0.960972 0.446722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396763 2.171132 0.000000 4 H 2.171141 2.509344 1.099487 0.000000 5 C 2.393920 3.394766 1.394368 2.172942 0.000000 6 H 3.396824 4.310775 2.172207 2.516052 1.102255 7 C 1.394351 2.172932 2.393912 3.394764 2.710978 8 H 2.172202 2.516063 3.396812 4.310773 3.801527 9 C 2.889234 3.983809 2.494333 3.471493 1.489780 10 H 3.838170 4.935380 3.395609 4.313527 2.154459 11 H 3.465585 4.493293 2.975257 3.809965 2.118110 12 C 2.494354 3.471529 2.889261 3.983835 2.519085 13 H 2.975425 3.810160 3.465800 4.493525 3.258371 14 H 3.395568 4.313507 3.838093 4.935297 3.294616 15 C 2.985586 3.769862 2.635131 3.266980 2.170255 16 H 3.279339 3.892902 2.644023 2.897261 2.423438 17 C 2.635234 3.267042 2.985603 3.769850 2.921176 18 H 2.643929 2.897132 3.279144 3.892674 3.629867 19 O 4.537024 5.410122 4.537035 5.410151 3.707264 20 O 5.163940 6.109919 4.524171 5.118203 3.368966 21 O 4.524217 5.118172 5.163991 6.109931 4.835401 22 C 4.181528 5.089122 3.781675 4.492094 2.828499 23 C 3.781700 4.492068 4.181547 5.089120 3.765755 6 7 8 9 10 6 H 0.000000 7 C 3.801551 0.000000 8 H 4.882644 1.102250 0.000000 9 C 2.206066 2.519079 3.506920 0.000000 10 H 2.489032 3.294745 4.169681 1.124021 0.000000 11 H 2.592833 3.258211 4.214593 1.126161 1.800478 12 C 3.506927 1.489766 2.206049 1.522090 2.179883 13 H 4.214729 2.118103 2.592799 2.170257 2.902374 14 H 4.169561 2.154443 2.489024 2.179882 2.291889 15 C 2.560105 2.921195 3.666000 2.833695 2.889027 16 H 2.503889 3.630043 4.407262 3.515004 3.660038 17 C 3.666015 2.170504 2.560264 3.190148 3.402845 18 H 4.407128 2.423552 2.504010 4.056583 4.423915 19 O 4.103265 3.707275 4.103163 3.345878 2.757791 20 O 3.106254 4.835306 5.595991 3.471647 2.692394 21 O 5.596143 3.369148 3.106311 4.336935 4.174006 22 C 2.952805 3.765724 4.455248 2.944746 2.415821 23 C 4.455348 2.828634 2.952817 3.484605 3.326009 11 12 13 14 15 11 H 0.000000 12 C 2.170251 0.000000 13 H 2.261208 1.126163 0.000000 14 H 2.902504 1.124024 1.800474 0.000000 15 C 3.887357 3.189970 4.277862 3.402473 0.000000 16 H 4.438202 4.056556 5.078372 4.423648 1.092582 17 C 4.277988 2.833813 3.887497 2.888955 1.410110 18 H 5.078294 3.515023 4.438257 3.659963 2.234405 19 O 4.388505 3.345750 4.388292 2.757410 2.360373 20 O 4.297833 4.336577 5.338908 4.173407 2.503297 21 O 5.339312 3.471869 4.297951 2.692567 3.538917 22 C 3.967484 3.484349 4.571044 3.325500 1.488218 23 C 4.571317 2.944835 3.967499 2.415742 2.330085 16 17 18 19 20 16 H 0.000000 17 C 2.234372 0.000000 18 H 2.693952 1.092571 0.000000 19 O 3.342138 2.360360 3.342200 0.000000 20 O 2.931740 3.538909 4.533214 2.233952 0.000000 21 O 4.533144 2.503286 2.931763 2.233952 4.437550 22 C 2.248234 2.330079 3.346046 1.409622 1.220533 23 C 3.345983 1.488198 2.248262 1.409630 3.406708 21 22 23 21 O 0.000000 22 C 3.406703 0.000000 23 C 1.220533 2.279623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306687 0.698597 -0.663186 2 1 0 -2.915204 1.255006 -1.390505 3 6 0 -2.306762 -0.698166 -0.663366 4 1 0 -2.915359 -1.254337 -1.390797 5 6 0 -1.370629 -1.355424 0.134086 6 1 0 -1.211937 -2.441266 0.030495 7 6 0 -1.370522 1.355553 0.134447 8 1 0 -1.211612 2.441378 0.031068 9 6 0 -0.965633 -0.761164 1.438799 10 1 0 0.045155 -1.146223 1.744515 11 1 0 -1.692563 -1.130705 2.215492 12 6 0 -0.965441 0.760926 1.438951 13 1 0 -1.692121 1.130503 2.215862 14 1 0 0.045506 1.145666 1.744553 15 6 0 0.291944 -0.705002 -1.099936 16 1 0 -0.066196 -1.346860 -1.908323 17 6 0 0.292093 0.705108 -1.099944 18 1 0 -0.066181 1.347092 -1.908157 19 8 0 2.077178 -0.000106 0.273899 20 8 0 1.885610 -2.218864 0.097958 21 8 0 1.885984 2.218686 0.097985 22 6 0 1.424922 -1.139857 -0.238511 23 6 0 1.425104 1.139766 -0.238496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201023 0.8809220 0.6754483 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5658185760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000094 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504198361577E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-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 -0.000008295 -0.000009842 -0.000015480 2 1 -0.000000635 0.000000133 0.000001018 3 6 -0.000005042 0.000006999 -0.000012121 4 1 -0.000000195 0.000000626 -0.000000804 5 6 0.000001337 -0.000008732 0.000021005 6 1 0.000002506 0.000003235 0.000000116 7 6 0.000013649 0.000013715 0.000012383 8 1 -0.000000207 -0.000000080 -0.000000028 9 6 0.000001013 0.000004351 -0.000008797 10 1 -0.000006271 0.000000753 0.000009101 11 1 0.000001258 -0.000000826 0.000000467 12 6 0.000001286 -0.000005995 -0.000004206 13 1 0.000001174 -0.000000295 0.000000308 14 1 -0.000007116 -0.000000617 0.000009884 15 6 0.000017968 -0.000000481 -0.000003844 16 1 -0.000002860 0.000000399 0.000002068 17 6 -0.000005536 -0.000003629 0.000020394 18 1 0.000002026 -0.000000518 -0.000001100 19 8 0.000002051 0.000000059 0.000001336 20 8 0.000005132 -0.000005684 -0.000001615 21 8 0.000004019 0.000006226 0.000000262 22 6 -0.000010154 -0.000000437 -0.000011932 23 6 -0.000007110 0.000000643 -0.000018414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021005 RMS 0.000007318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014399 RMS 0.000004418 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06046 -0.00244 0.00326 0.00824 0.00896 Eigenvalues --- 0.01156 0.01262 0.01403 0.01989 0.02263 Eigenvalues --- 0.02626 0.02691 0.02934 0.03269 0.03678 Eigenvalues --- 0.03732 0.03825 0.04111 0.04306 0.04440 Eigenvalues --- 0.04554 0.04764 0.04940 0.05332 0.06740 Eigenvalues --- 0.06951 0.07345 0.07825 0.08158 0.08630 Eigenvalues --- 0.09061 0.09426 0.09743 0.10854 0.12217 Eigenvalues --- 0.13477 0.15108 0.16916 0.18324 0.28519 Eigenvalues --- 0.31096 0.32288 0.32362 0.33460 0.35903 Eigenvalues --- 0.38438 0.39487 0.39963 0.40762 0.41243 Eigenvalues --- 0.41517 0.42018 0.42770 0.43563 0.44056 Eigenvalues --- 0.46423 0.48258 0.48912 0.54421 0.60959 Eigenvalues --- 0.72840 1.19454 1.20697 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 -0.57516 -0.54383 -0.14097 0.13593 -0.13493 D15 D81 D9 D73 D12 1 0.13067 0.12707 -0.12387 -0.12178 0.11963 RFO step: Lambda0=7.692346760D-12 Lambda=-2.43669775D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06586730 RMS(Int)= 0.00287870 Iteration 2 RMS(Cart)= 0.00344431 RMS(Int)= 0.00061022 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00061021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00051 0.00051 2.07824 R2 2.63950 -0.00001 0.00000 -0.00018 -0.00007 2.63943 R3 2.63494 0.00001 0.00000 0.00719 0.00728 2.64222 R4 2.07773 0.00000 0.00000 -0.00063 -0.00063 2.07710 R5 2.63497 0.00001 0.00000 0.01004 0.01006 2.64503 R6 2.08296 0.00000 0.00000 -0.00179 -0.00179 2.08117 R7 2.81528 0.00000 0.00000 -0.00467 -0.00473 2.81054 R8 4.10119 0.00001 0.00000 -0.01552 -0.01562 4.08557 R9 2.08295 0.00000 0.00000 -0.00045 -0.00045 2.08250 R10 2.81525 0.00001 0.00000 -0.00270 -0.00267 2.81258 R11 4.10166 0.00000 0.00000 0.02876 0.02881 4.13047 R12 2.12409 0.00000 0.00000 -0.00277 -0.00277 2.12132 R13 2.12814 0.00000 0.00000 0.00264 0.00264 2.13078 R14 2.87633 0.00000 0.00000 -0.00305 -0.00309 2.87324 R15 2.12814 0.00000 0.00000 -0.00093 -0.00093 2.12721 R16 2.12410 0.00000 0.00000 -0.00042 -0.00042 2.12368 R17 2.06468 0.00000 0.00000 0.00050 0.00050 2.06518 R18 2.66472 0.00001 0.00000 0.00182 0.00193 2.66666 R19 2.81232 -0.00001 0.00000 -0.00279 -0.00270 2.80962 R20 2.06466 0.00000 0.00000 -0.00035 -0.00035 2.06431 R21 2.81229 -0.00001 0.00000 -0.00577 -0.00574 2.80654 R22 2.66380 0.00000 0.00000 0.00108 0.00094 2.66474 R23 2.66381 0.00000 0.00000 0.00251 0.00233 2.66615 R24 2.30647 0.00001 0.00000 0.00101 0.00101 2.30749 R25 2.30647 0.00001 0.00000 0.00133 0.00133 2.30780 A1 2.10127 0.00000 0.00000 0.00074 0.00114 2.10242 A2 2.10780 0.00000 0.00000 -0.00514 -0.00478 2.10303 A3 2.06152 0.00000 0.00000 0.00510 0.00435 2.06587 A4 2.10129 0.00000 0.00000 0.00170 0.00214 2.10343 A5 2.06151 0.00000 0.00000 -0.00600 -0.00686 2.05466 A6 2.10780 0.00000 0.00000 0.00573 0.00613 2.11393 A7 2.10279 0.00000 0.00000 0.00200 0.00197 2.10476 A8 2.08904 0.00000 0.00000 -0.01695 -0.01780 2.07124 A9 1.61867 -0.00001 0.00000 -0.01356 -0.01284 1.60583 A10 2.02208 0.00000 0.00000 0.00658 0.00727 2.02935 A11 1.70268 0.00000 0.00000 -0.01036 -0.01043 1.69225 A12 1.74180 0.00001 0.00000 0.04567 0.04485 1.78665 A13 2.10282 0.00000 0.00000 -0.00885 -0.00875 2.09407 A14 2.08910 0.00000 0.00000 0.01655 0.01527 2.10438 A15 1.61859 -0.00001 0.00000 -0.02646 -0.02584 1.59275 A16 2.02208 0.00000 0.00000 0.00241 0.00321 2.02529 A17 1.70261 0.00000 0.00000 0.01195 0.01202 1.71463 A18 1.74172 0.00001 0.00000 -0.01094 -0.01149 1.73023 A19 1.92411 0.00001 0.00000 0.01456 0.01579 1.93991 A20 1.87301 0.00000 0.00000 -0.01630 -0.01519 1.85782 A21 1.98124 0.00000 0.00000 0.00357 -0.00029 1.98094 A22 1.85508 0.00000 0.00000 -0.00102 -0.00153 1.85355 A23 1.92030 0.00000 0.00000 -0.00065 0.00043 1.92073 A24 1.90515 0.00000 0.00000 -0.00101 0.00002 1.90517 A25 1.98124 0.00000 0.00000 0.00100 -0.00263 1.97861 A26 1.87302 0.00000 0.00000 0.01183 0.01287 1.88588 A27 1.92411 0.00001 0.00000 0.00277 0.00390 1.92801 A28 1.90515 0.00000 0.00000 0.00531 0.00644 1.91160 A29 1.92030 0.00000 0.00000 -0.00656 -0.00558 1.91472 A30 1.85507 0.00000 0.00000 -0.01495 -0.01549 1.83958 A31 1.56433 0.00000 0.00000 -0.01851 -0.01812 1.54620 A32 1.87526 0.00000 0.00000 0.00972 0.00882 1.88408 A33 1.73809 0.00001 0.00000 0.02437 0.02464 1.76273 A34 2.19876 0.00000 0.00000 0.00019 0.00055 2.19931 A35 2.10152 0.00000 0.00000 -0.00521 -0.00531 2.09621 A36 1.86724 0.00000 0.00000 -0.00128 -0.00155 1.86569 A37 1.87506 0.00000 0.00000 -0.00971 -0.01047 1.86459 A38 1.56422 0.00000 0.00000 0.01007 0.01046 1.57467 A39 1.73803 0.00001 0.00000 0.00374 0.00397 1.74200 A40 2.19884 0.00000 0.00000 0.00002 0.00037 2.19920 A41 1.86727 0.00000 0.00000 0.00266 0.00262 1.86989 A42 2.10161 0.00000 0.00000 -0.00534 -0.00558 2.09603 A43 1.88351 0.00000 0.00000 0.00007 -0.00003 1.88348 A44 1.90331 0.00000 0.00000 0.00007 0.00024 1.90355 A45 2.35355 0.00000 0.00000 0.00016 0.00006 2.35361 A46 2.02632 0.00000 0.00000 -0.00025 -0.00035 2.02597 A47 1.90330 0.00000 0.00000 -0.00155 -0.00148 1.90182 A48 2.35357 0.00000 0.00000 0.00247 0.00242 2.35599 A49 2.02631 0.00000 0.00000 -0.00090 -0.00095 2.02536 D1 -0.00004 0.00000 0.00000 0.02301 0.02305 0.02302 D2 2.97307 0.00000 0.00000 0.03307 0.03325 3.00633 D3 -2.97314 0.00000 0.00000 0.01889 0.01870 -2.95444 D4 -0.00003 0.00000 0.00000 0.02895 0.02890 0.02887 D5 -0.02345 0.00000 0.00000 -0.01162 -0.01133 -0.03478 D6 2.71109 0.00000 0.00000 0.01738 0.01786 2.72895 D7 -1.77609 0.00001 0.00000 -0.00816 -0.00864 -1.78473 D8 2.94900 0.00000 0.00000 -0.00688 -0.00638 2.94261 D9 -0.59965 0.00000 0.00000 0.02211 0.02281 -0.57684 D10 1.19636 0.00001 0.00000 -0.00343 -0.00369 1.19267 D11 -2.94913 0.00000 0.00000 -0.00732 -0.00751 -2.95664 D12 0.59977 0.00000 0.00000 0.01470 0.01402 0.61380 D13 -1.19636 -0.00001 0.00000 -0.02738 -0.02722 -1.22358 D14 0.02333 0.00000 0.00000 0.00237 0.00234 0.02567 D15 -2.71096 0.00000 0.00000 0.02438 0.02387 -2.68708 D16 1.77610 -0.00001 0.00000 -0.01769 -0.01737 1.75873 D17 -2.73742 0.00000 0.00000 -0.12968 -0.12916 -2.86658 D18 1.53258 0.00000 0.00000 -0.12697 -0.12694 1.40564 D19 -0.57402 0.00000 0.00000 -0.11665 -0.11642 -0.69045 D20 0.79329 0.00000 0.00000 -0.10793 -0.10766 0.68563 D21 -1.21990 0.00000 0.00000 -0.10522 -0.10544 -1.32534 D22 2.95669 0.00000 0.00000 -0.09490 -0.09492 2.86176 D23 -1.01162 -0.00001 0.00000 -0.12258 -0.12268 -1.13430 D24 -3.02481 0.00000 0.00000 -0.11987 -0.12046 3.13791 D25 1.15177 -0.00001 0.00000 -0.10955 -0.10994 1.04183 D26 -1.19564 0.00000 0.00000 -0.02387 -0.02416 -1.21980 D27 1.03603 0.00000 0.00000 -0.02865 -0.02866 1.00737 D28 2.97896 0.00001 0.00000 -0.01727 -0.01729 2.96167 D29 0.92042 0.00000 0.00000 -0.02575 -0.02571 0.89471 D30 -3.13110 0.00000 0.00000 -0.03052 -0.03021 3.12188 D31 -1.18817 0.00000 0.00000 -0.01914 -0.01884 -1.20700 D32 2.97979 0.00000 0.00000 -0.01059 -0.00987 2.96992 D33 -1.07174 0.00001 0.00000 -0.01536 -0.01436 -1.08610 D34 0.87119 0.00001 0.00000 -0.00398 -0.00299 0.86820 D35 0.57373 0.00000 0.00000 -0.12205 -0.12194 0.45179 D36 -1.53289 0.00000 0.00000 -0.13751 -0.13739 -1.67028 D37 2.73712 0.00000 0.00000 -0.12781 -0.12821 2.60890 D38 -2.95673 0.00000 0.00000 -0.09711 -0.09671 -3.05344 D39 1.21984 0.00000 0.00000 -0.11257 -0.11216 1.10768 D40 -0.79334 0.00000 0.00000 -0.10286 -0.10298 -0.89632 D41 -1.15193 0.00001 0.00000 -0.08856 -0.08818 -1.24012 D42 3.02463 0.00001 0.00000 -0.10403 -0.10363 2.92100 D43 1.01145 0.00001 0.00000 -0.09432 -0.09446 0.91700 D44 -1.03620 0.00000 0.00000 -0.04535 -0.04552 -1.08172 D45 1.19545 0.00000 0.00000 -0.04366 -0.04355 1.15190 D46 -2.97908 -0.00001 0.00000 -0.04681 -0.04677 -3.02585 D47 3.13092 0.00000 0.00000 -0.03310 -0.03339 3.09753 D48 -0.92061 0.00000 0.00000 -0.03141 -0.03142 -0.95203 D49 1.18805 0.00000 0.00000 -0.03456 -0.03464 1.15340 D50 1.07160 -0.00001 0.00000 -0.03615 -0.03707 1.03453 D51 -2.97993 0.00000 0.00000 -0.03446 -0.03510 -3.01503 D52 -0.87128 -0.00001 0.00000 -0.03761 -0.03832 -0.90960 D53 0.00018 0.00000 0.00000 0.15822 0.15812 0.15831 D54 2.08859 0.00000 0.00000 0.17758 0.17733 2.26592 D55 -2.16527 -0.00001 0.00000 0.15891 0.15921 -2.00606 D56 2.16565 0.00001 0.00000 0.17949 0.17909 2.34474 D57 -2.02913 0.00000 0.00000 0.19885 0.19829 -1.83083 D58 0.00019 0.00000 0.00000 0.18017 0.18018 0.18037 D59 -2.08821 0.00000 0.00000 0.17729 0.17751 -1.91070 D60 0.00020 0.00000 0.00000 0.19665 0.19671 0.19691 D61 2.02952 0.00000 0.00000 0.17798 0.17859 2.20811 D62 0.00010 0.00000 0.00000 0.04719 0.04729 0.04738 D63 -1.79199 0.00000 0.00000 0.04172 0.04178 -1.75022 D64 1.85297 0.00001 0.00000 0.04854 0.04854 1.90151 D65 1.79245 -0.00001 0.00000 0.03063 0.03066 1.82311 D66 0.00036 0.00000 0.00000 0.02516 0.02515 0.02551 D67 -2.63786 0.00000 0.00000 0.03198 0.03192 -2.60594 D68 -1.85291 -0.00001 0.00000 0.01633 0.01645 -1.83646 D69 2.63818 0.00000 0.00000 0.01086 0.01094 2.64912 D70 -0.00004 0.00000 0.00000 0.01768 0.01771 0.01767 D71 -1.93932 0.00000 0.00000 -0.03375 -0.03312 -1.97243 D72 1.20512 0.00000 0.00000 -0.02389 -0.02340 1.18173 D73 2.68145 0.00000 0.00000 -0.02546 -0.02529 2.65615 D74 -0.45730 0.00000 0.00000 -0.01561 -0.01557 -0.47287 D75 0.00992 0.00000 0.00000 -0.01391 -0.01404 -0.00412 D76 -3.12882 0.00000 0.00000 -0.00405 -0.00432 -3.13314 D77 1.93915 0.00000 0.00000 -0.02425 -0.02487 1.91428 D78 -1.20533 0.00000 0.00000 -0.01460 -0.01509 -1.22043 D79 -0.00985 0.00000 0.00000 -0.01596 -0.01584 -0.02569 D80 3.12885 0.00000 0.00000 -0.00631 -0.00606 3.12279 D81 -2.68175 0.00000 0.00000 -0.01128 -0.01142 -2.69317 D82 0.45695 0.00000 0.00000 -0.00163 -0.00164 0.45531 D83 -0.01609 0.00000 0.00000 0.00386 0.00410 -0.01199 D84 3.12326 0.00000 0.00000 -0.00392 -0.00358 3.11968 D85 0.01606 0.00000 0.00000 0.00719 0.00697 0.02303 D86 -3.12325 0.00000 0.00000 -0.00043 -0.00074 -3.12399 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.347714 0.001800 NO RMS Displacement 0.065744 0.001200 NO Predicted change in Energy=-6.856582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545091 0.514168 0.022303 2 1 0 -2.156827 1.084792 -0.691582 3 6 0 -1.531976 -0.882022 -0.014178 4 1 0 -2.115635 -1.426122 -0.770112 5 6 0 -0.611993 -1.546181 0.805371 6 1 0 -0.437858 -2.627586 0.690814 7 6 0 -0.620263 1.165925 0.843815 8 1 0 -0.476835 2.254999 0.755597 9 6 0 -0.293282 -0.965461 2.136978 10 1 0 0.642017 -1.417380 2.562551 11 1 0 -1.131722 -1.269630 2.826828 12 6 0 -0.181301 0.550823 2.126064 13 1 0 -0.812342 0.980660 2.953207 14 1 0 0.873539 0.854620 2.366799 15 6 0 1.055757 -0.883164 -0.400127 16 1 0 0.710857 -1.548882 -1.195225 17 6 0 1.035607 0.527464 -0.432106 18 1 0 0.651944 1.145914 -1.246743 19 8 0 2.853090 -0.117986 0.923777 20 8 0 2.680949 -2.343511 0.819911 21 8 0 2.639241 2.093364 0.680502 22 6 0 2.202309 -1.279578 0.459414 23 6 0 2.181839 1.000132 0.385473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099757 0.000000 3 C 1.396729 2.172020 0.000000 4 H 2.172134 2.512479 1.099153 0.000000 5 C 2.393513 3.398440 1.399691 2.181169 0.000000 6 H 3.397571 4.318289 2.177407 2.528390 1.101310 7 C 1.398205 2.173720 2.400305 3.399943 2.712391 8 H 2.170111 2.507207 3.398055 4.308608 3.803908 9 C 2.868479 3.959430 2.483706 3.461842 1.487276 10 H 3.868744 4.968277 3.413560 4.325664 2.162595 11 H 3.349353 4.355841 2.895127 3.732365 2.105442 12 C 2.507405 3.482379 2.908266 4.004722 2.515383 13 H 3.056915 3.886254 3.576707 4.621069 3.322388 14 H 3.385608 4.311589 3.804141 4.896648 3.226254 15 C 2.982514 3.778689 2.616356 3.238737 2.161991 16 H 3.290570 3.926003 2.621044 2.860918 2.398400 17 C 2.620432 3.251089 2.958682 3.723046 2.923344 18 H 2.614679 2.863762 3.225097 3.808155 3.613320 19 O 4.533902 5.399567 4.548881 5.410056 3.749741 20 O 5.163519 6.118983 4.536563 5.135855 3.388129 21 O 4.520588 5.089411 5.170548 6.090970 4.881845 22 C 4.177511 5.090884 3.785133 4.491977 2.847993 23 C 3.775984 4.471156 4.182661 5.068567 3.803357 6 7 8 9 10 6 H 0.000000 7 C 3.800975 0.000000 8 H 4.883170 1.102014 0.000000 9 C 2.207929 2.514357 3.509026 0.000000 10 H 2.476717 3.349757 4.243027 1.122555 0.000000 11 H 2.624508 3.182116 4.140276 1.127561 1.799395 12 C 3.496863 1.488355 2.206748 1.520452 2.177658 13 H 4.275289 2.126205 2.562419 2.173255 2.831672 14 H 4.080986 2.155884 2.525974 2.174163 2.292140 15 C 2.542449 2.924927 3.678668 2.874644 3.038755 16 H 2.457701 3.646881 4.436871 3.528774 3.760706 17 C 3.658741 2.185752 2.585053 3.254990 3.592395 18 H 4.379623 2.447313 2.552171 4.098893 4.591437 19 O 4.145202 3.703917 4.092400 3.477028 3.043493 20 O 3.134378 4.818165 5.578712 3.532668 2.837562 21 O 5.635248 3.392813 3.121168 4.480784 4.456045 22 C 2.973408 3.754352 4.445084 3.023387 2.622344 23 C 4.485129 2.844176 2.963145 3.613523 3.599317 11 12 13 14 15 11 H 0.000000 12 C 2.169889 0.000000 13 H 2.276352 1.125672 0.000000 14 H 2.957218 1.123803 1.789401 0.000000 15 C 3.917609 3.157257 4.267139 3.272457 0.000000 16 H 4.432830 4.029350 5.091974 4.300151 1.092847 17 C 4.306682 2.832957 3.883380 2.822617 1.411134 18 H 5.060662 3.524806 4.450957 3.632030 2.235393 19 O 4.563618 3.331715 4.331397 2.635696 2.359794 20 O 4.440428 4.275007 5.272964 3.985930 2.502471 21 O 5.489682 3.524846 4.279804 2.737843 3.540466 22 C 4.089072 3.436523 4.518384 3.155717 1.486788 23 C 4.700183 2.969169 3.944459 2.378755 2.330672 16 17 18 19 20 16 H 0.000000 17 C 2.235849 0.000000 18 H 2.695932 1.092388 0.000000 19 O 3.335684 2.357598 3.339707 0.000000 20 O 2.928049 3.537965 4.534756 2.234587 0.000000 21 O 4.528021 2.502316 2.925967 2.234947 4.439261 22 C 2.243832 2.328390 3.346283 1.410121 1.221069 23 C 3.340638 1.485159 2.241865 1.410864 3.408489 21 22 23 21 O 0.000000 22 C 3.408303 0.000000 23 C 1.221236 2.281000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260911 0.807182 -0.655492 2 1 0 -2.835980 1.430117 -1.356002 3 6 0 -2.309396 -0.585961 -0.742968 4 1 0 -2.905395 -1.075643 -1.525997 5 6 0 -1.432151 -1.319957 0.063771 6 1 0 -1.304626 -2.403272 -0.088048 7 6 0 -1.320303 1.386624 0.201525 8 1 0 -1.127262 2.470610 0.155205 9 6 0 -1.107730 -0.802537 1.419875 10 1 0 -0.199891 -1.311137 1.840924 11 1 0 -1.969028 -1.093326 2.086959 12 6 0 -0.928240 0.706577 1.466050 13 1 0 -1.551746 1.134291 2.299980 14 1 0 0.135381 0.953717 1.731692 15 6 0 0.281170 -0.689659 -1.094443 16 1 0 -0.081162 -1.310092 -1.917908 17 6 0 0.324287 0.720681 -1.074939 18 1 0 -0.019335 1.384729 -1.871353 19 8 0 2.090908 -0.054361 0.280283 20 8 0 1.821472 -2.264692 0.092614 21 8 0 1.979306 2.171704 0.115451 22 6 0 1.396055 -1.167994 -0.234927 23 6 0 1.478145 1.111509 -0.225491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167791 0.8718198 0.6711951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7539772071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.013667 0.006020 0.017380 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.495020540363E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.001536891 0.001200588 0.003146945 2 1 0.000367714 -0.000163620 -0.000065052 3 6 0.001800545 -0.000209156 0.003265878 4 1 0.000388117 -0.000127568 0.000171494 5 6 -0.002873035 0.001413835 -0.004724372 6 1 -0.000222797 -0.000428125 0.000158171 7 6 -0.001670427 -0.002318397 -0.004363014 8 1 0.000530610 0.000010910 0.000152411 9 6 -0.000099241 -0.000378163 0.001924482 10 1 0.001199206 -0.000096857 -0.001893820 11 1 0.000355339 0.000210196 0.000559457 12 6 0.000123480 0.000424568 0.000489271 13 1 -0.001299545 -0.000505775 -0.000486802 14 1 0.000682411 0.000739635 -0.000379200 15 6 -0.000943699 0.000357881 0.000186458 16 1 0.000227335 0.000190725 -0.000581191 17 6 -0.000609337 0.000167905 -0.001332941 18 1 -0.000610461 -0.000085539 0.000106436 19 8 -0.000131460 -0.000047896 -0.000223046 20 8 -0.000808155 0.001168853 -0.000004215 21 8 -0.000410591 -0.001375600 -0.000601873 22 6 0.001460473 -0.000691213 0.001847566 23 6 0.001006624 0.000542814 0.002646958 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724372 RMS 0.001342732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003521991 RMS 0.000673329 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06046 0.00151 0.00396 0.00825 0.00896 Eigenvalues --- 0.01156 0.01272 0.01403 0.01990 0.02264 Eigenvalues --- 0.02628 0.02691 0.02936 0.03268 0.03682 Eigenvalues --- 0.03737 0.03826 0.04108 0.04307 0.04442 Eigenvalues --- 0.04557 0.04760 0.04942 0.05332 0.06769 Eigenvalues --- 0.06952 0.07346 0.07824 0.08157 0.08638 Eigenvalues --- 0.09100 0.09470 0.09759 0.10989 0.12213 Eigenvalues --- 0.13445 0.15086 0.16912 0.18285 0.28524 Eigenvalues --- 0.31083 0.32287 0.32363 0.33451 0.35895 Eigenvalues --- 0.38421 0.39483 0.39933 0.40751 0.41291 Eigenvalues --- 0.41498 0.42018 0.42769 0.43579 0.44035 Eigenvalues --- 0.46387 0.48220 0.48910 0.54400 0.61065 Eigenvalues --- 0.72835 1.19454 1.20718 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 0.57473 0.54427 0.14103 -0.13618 0.13596 D15 D81 D9 D73 D12 1 -0.12926 -0.12669 0.12490 0.12121 -0.11855 RFO step: Lambda0=7.332032214D-09 Lambda=-1.25643069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04001693 RMS(Int)= 0.00114249 Iteration 2 RMS(Cart)= 0.00135826 RMS(Int)= 0.00023780 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00023780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07824 -0.00025 0.00000 -0.00039 -0.00039 2.07785 R2 2.63943 0.00020 0.00000 0.00032 0.00030 2.63974 R3 2.64222 -0.00352 0.00000 -0.00819 -0.00816 2.63407 R4 2.07710 -0.00026 0.00000 0.00043 0.00043 2.07753 R5 2.64503 -0.00345 0.00000 -0.00971 -0.00976 2.63527 R6 2.08117 0.00037 0.00000 0.00149 0.00149 2.08266 R7 2.81054 0.00039 0.00000 0.00521 0.00517 2.81572 R8 4.08557 -0.00084 0.00000 0.00880 0.00874 4.09432 R9 2.08250 0.00007 0.00000 0.00063 0.00063 2.08314 R10 2.81258 -0.00050 0.00000 0.00292 0.00294 2.81553 R11 4.13047 -0.00126 0.00000 -0.02026 -0.02018 4.11029 R12 2.12132 0.00032 0.00000 0.00202 0.00202 2.12334 R13 2.13078 0.00002 0.00000 -0.00224 -0.00224 2.12854 R14 2.87324 -0.00020 0.00000 0.00281 0.00279 2.87603 R15 2.12721 0.00018 0.00000 0.00061 0.00061 2.12782 R16 2.12368 0.00076 0.00000 0.00089 0.00089 2.12457 R17 2.06518 0.00023 0.00000 -0.00007 -0.00007 2.06511 R18 2.66666 -0.00127 0.00000 -0.00153 -0.00141 2.66525 R19 2.80962 0.00130 0.00000 0.00323 0.00327 2.81289 R20 2.06431 0.00009 0.00000 0.00002 0.00002 2.06434 R21 2.80654 0.00132 0.00000 0.00457 0.00459 2.81113 R22 2.66474 -0.00025 0.00000 -0.00130 -0.00137 2.66337 R23 2.66615 -0.00012 0.00000 -0.00178 -0.00186 2.66429 R24 2.30749 -0.00134 0.00000 -0.00108 -0.00108 2.30641 R25 2.30780 -0.00153 0.00000 -0.00129 -0.00129 2.30652 A1 2.10242 -0.00015 0.00000 -0.00162 -0.00147 2.10095 A2 2.10303 -0.00009 0.00000 0.00338 0.00350 2.10652 A3 2.06587 0.00021 0.00000 -0.00261 -0.00289 2.06298 A4 2.10343 -0.00001 0.00000 -0.00222 -0.00204 2.10139 A5 2.05466 0.00059 0.00000 0.00617 0.00580 2.06045 A6 2.11393 -0.00063 0.00000 -0.00533 -0.00517 2.10876 A7 2.10476 0.00043 0.00000 0.00002 -0.00005 2.10471 A8 2.07124 -0.00019 0.00000 0.01117 0.01094 2.08218 A9 1.60583 0.00106 0.00000 0.01554 0.01583 1.62166 A10 2.02935 -0.00018 0.00000 -0.00570 -0.00548 2.02387 A11 1.69225 0.00020 0.00000 0.00638 0.00629 1.69855 A12 1.78665 -0.00141 0.00000 -0.03541 -0.03577 1.75088 A13 2.09407 0.00049 0.00000 0.00797 0.00795 2.10202 A14 2.10438 -0.00010 0.00000 -0.00887 -0.00933 2.09505 A15 1.59275 0.00121 0.00000 0.01932 0.01959 1.61234 A16 2.02529 -0.00038 0.00000 -0.00538 -0.00508 2.02021 A17 1.71463 -0.00001 0.00000 -0.00695 -0.00695 1.70768 A18 1.73023 -0.00124 0.00000 0.00469 0.00443 1.73466 A19 1.93991 -0.00077 0.00000 -0.01424 -0.01375 1.92615 A20 1.85782 0.00062 0.00000 0.01081 0.01124 1.86906 A21 1.98094 -0.00049 0.00000 0.00061 -0.00091 1.98004 A22 1.85355 0.00034 0.00000 0.00502 0.00484 1.85839 A23 1.92073 0.00077 0.00000 0.00050 0.00085 1.92158 A24 1.90517 -0.00043 0.00000 -0.00182 -0.00138 1.90379 A25 1.97861 0.00013 0.00000 0.00466 0.00327 1.98188 A26 1.88588 0.00020 0.00000 -0.00878 -0.00838 1.87751 A27 1.92801 -0.00095 0.00000 -0.00568 -0.00527 1.92274 A28 1.91160 -0.00050 0.00000 -0.00643 -0.00597 1.90562 A29 1.91472 0.00066 0.00000 0.00431 0.00469 1.91941 A30 1.83958 0.00047 0.00000 0.01221 0.01200 1.85158 A31 1.54620 0.00043 0.00000 0.01432 0.01446 1.56066 A32 1.88408 0.00013 0.00000 -0.00376 -0.00406 1.88001 A33 1.76273 -0.00082 0.00000 -0.01760 -0.01752 1.74520 A34 2.19931 -0.00063 0.00000 -0.00211 -0.00198 2.19733 A35 2.09621 0.00051 0.00000 0.00352 0.00350 2.09971 A36 1.86569 0.00023 0.00000 0.00108 0.00099 1.86669 A37 1.86459 0.00005 0.00000 0.00555 0.00535 1.86994 A38 1.57467 0.00019 0.00000 -0.00656 -0.00643 1.56825 A39 1.74200 -0.00057 0.00000 -0.00785 -0.00781 1.73419 A40 2.19920 -0.00042 0.00000 -0.00023 -0.00011 2.19909 A41 1.86989 -0.00016 0.00000 -0.00224 -0.00226 1.86762 A42 2.09603 0.00075 0.00000 0.00730 0.00718 2.10321 A43 1.88348 -0.00001 0.00000 0.00002 0.00000 1.88348 A44 1.90355 -0.00013 0.00000 -0.00019 -0.00011 1.90344 A45 2.35361 0.00007 0.00000 -0.00030 -0.00036 2.35325 A46 2.02597 0.00006 0.00000 0.00058 0.00052 2.02649 A47 1.90182 0.00007 0.00000 0.00145 0.00149 1.90331 A48 2.35599 -0.00004 0.00000 -0.00187 -0.00191 2.35408 A49 2.02536 -0.00003 0.00000 0.00047 0.00043 2.02579 D1 0.02302 0.00003 0.00000 -0.01412 -0.01409 0.00893 D2 3.00633 -0.00037 0.00000 -0.02432 -0.02421 2.98211 D3 -2.95444 0.00028 0.00000 -0.00855 -0.00862 -2.96306 D4 0.02887 -0.00012 0.00000 -0.01875 -0.01875 0.01012 D5 -0.03478 0.00034 0.00000 0.01204 0.01220 -0.02258 D6 2.72895 0.00031 0.00000 -0.00827 -0.00807 2.72088 D7 -1.78473 -0.00042 0.00000 0.00770 0.00749 -1.77724 D8 2.94261 0.00009 0.00000 0.00599 0.00624 2.94885 D9 -0.57684 0.00005 0.00000 -0.01433 -0.01404 -0.59088 D10 1.19267 -0.00068 0.00000 0.00164 0.00153 1.19419 D11 -2.95664 0.00009 0.00000 0.00655 0.00646 -2.95018 D12 0.61380 -0.00003 0.00000 -0.00646 -0.00672 0.60707 D13 -1.22358 0.00102 0.00000 0.02341 0.02344 -1.20014 D14 0.02567 -0.00025 0.00000 -0.00340 -0.00340 0.02226 D15 -2.68708 -0.00037 0.00000 -0.01641 -0.01659 -2.70368 D16 1.75873 0.00068 0.00000 0.01345 0.01357 1.77230 D17 -2.86658 0.00048 0.00000 0.08135 0.08153 -2.78505 D18 1.40564 0.00012 0.00000 0.07651 0.07652 1.48216 D19 -0.69045 0.00052 0.00000 0.07113 0.07117 -0.61928 D20 0.68563 0.00022 0.00000 0.06773 0.06785 0.75348 D21 -1.32534 -0.00015 0.00000 0.06290 0.06285 -1.26249 D22 2.86176 0.00026 0.00000 0.05752 0.05749 2.91925 D23 -1.13430 0.00085 0.00000 0.08229 0.08217 -1.05213 D24 3.13791 0.00048 0.00000 0.07746 0.07717 -3.06810 D25 1.04183 0.00089 0.00000 0.07208 0.07181 1.11364 D26 -1.21980 -0.00046 0.00000 0.00113 0.00095 -1.21885 D27 1.00737 -0.00094 0.00000 0.00363 0.00358 1.01095 D28 2.96167 -0.00100 0.00000 -0.00399 -0.00403 2.95764 D29 0.89471 0.00017 0.00000 0.00442 0.00442 0.89913 D30 3.12188 -0.00031 0.00000 0.00692 0.00705 3.12893 D31 -1.20700 -0.00037 0.00000 -0.00069 -0.00056 -1.20756 D32 2.96992 -0.00032 0.00000 -0.00880 -0.00847 2.96144 D33 -1.08610 -0.00081 0.00000 -0.00630 -0.00585 -1.09194 D34 0.86820 -0.00086 0.00000 -0.01391 -0.01345 0.85475 D35 0.45179 0.00001 0.00000 0.07528 0.07533 0.52712 D36 -1.67028 0.00042 0.00000 0.08662 0.08667 -1.58361 D37 2.60890 0.00025 0.00000 0.08002 0.07985 2.68876 D38 -3.05344 0.00015 0.00000 0.05855 0.05874 -2.99469 D39 1.10768 0.00056 0.00000 0.06989 0.07008 1.17776 D40 -0.89632 0.00039 0.00000 0.06329 0.06327 -0.83306 D41 -1.24012 -0.00064 0.00000 0.05157 0.05170 -1.18842 D42 2.92100 -0.00023 0.00000 0.06291 0.06304 2.98404 D43 0.91700 -0.00040 0.00000 0.05631 0.05622 0.97322 D44 -1.08172 0.00081 0.00000 0.01995 0.01984 -1.06188 D45 1.15190 0.00044 0.00000 0.01851 0.01851 1.17041 D46 -3.02585 0.00119 0.00000 0.02379 0.02377 -3.00208 D47 3.09753 0.00009 0.00000 0.00912 0.00901 3.10654 D48 -0.95203 -0.00027 0.00000 0.00768 0.00767 -0.94436 D49 1.15340 0.00047 0.00000 0.01296 0.01293 1.16634 D50 1.03453 0.00080 0.00000 0.01537 0.01502 1.04955 D51 -3.01503 0.00044 0.00000 0.01392 0.01368 -3.00135 D52 -0.90960 0.00118 0.00000 0.01920 0.01895 -0.89065 D53 0.15831 -0.00031 0.00000 -0.09733 -0.09736 0.06095 D54 2.26592 -0.00033 0.00000 -0.11003 -0.11011 2.15581 D55 -2.00606 0.00033 0.00000 -0.09656 -0.09644 -2.10250 D56 2.34474 -0.00109 0.00000 -0.11537 -0.11554 2.22920 D57 -1.83083 -0.00110 0.00000 -0.12807 -0.12829 -1.95913 D58 0.18037 -0.00044 0.00000 -0.11460 -0.11462 0.06575 D59 -1.91070 -0.00049 0.00000 -0.11009 -0.11002 -2.02072 D60 0.19691 -0.00051 0.00000 -0.12279 -0.12277 0.07414 D61 2.20811 0.00015 0.00000 -0.10932 -0.10910 2.09901 D62 0.04738 -0.00005 0.00000 -0.01721 -0.01715 0.03023 D63 -1.75022 -0.00014 0.00000 -0.01293 -0.01294 -1.76316 D64 1.90151 -0.00074 0.00000 -0.02465 -0.02465 1.87686 D65 1.82311 0.00032 0.00000 -0.00226 -0.00222 1.82089 D66 0.02551 0.00023 0.00000 0.00201 0.00199 0.02750 D67 -2.60594 -0.00037 0.00000 -0.00971 -0.00973 -2.61567 D68 -1.83646 0.00073 0.00000 0.00387 0.00394 -1.83252 D69 2.64912 0.00063 0.00000 0.00814 0.00816 2.65728 D70 0.01767 0.00004 0.00000 -0.00358 -0.00356 0.01411 D71 -1.97243 0.00003 0.00000 0.01230 0.01249 -1.95994 D72 1.18173 -0.00012 0.00000 0.00241 0.00256 1.18429 D73 2.65615 -0.00010 0.00000 0.00505 0.00511 2.66126 D74 -0.47287 -0.00026 0.00000 -0.00484 -0.00482 -0.47769 D75 -0.00412 -0.00009 0.00000 0.00130 0.00125 -0.00286 D76 -3.13314 -0.00024 0.00000 -0.00859 -0.00867 3.14137 D77 1.91428 -0.00022 0.00000 0.00692 0.00677 1.92105 D78 -1.22043 -0.00026 0.00000 -0.00273 -0.00283 -1.22326 D79 -0.02569 0.00001 0.00000 0.00468 0.00471 -0.02098 D80 3.12279 -0.00003 0.00000 -0.00497 -0.00489 3.11789 D81 -2.69317 -0.00016 0.00000 -0.00381 -0.00389 -2.69706 D82 0.45531 -0.00020 0.00000 -0.01346 -0.01350 0.44181 D83 -0.01199 0.00009 0.00000 0.00161 0.00168 -0.01031 D84 3.11968 0.00021 0.00000 0.00941 0.00952 3.12920 D85 0.02303 -0.00007 0.00000 -0.00383 -0.00389 0.01914 D86 -3.12399 -0.00003 0.00000 0.00376 0.00367 -3.12031 Item Value Threshold Converged? Maximum Force 0.003522 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.223913 0.001800 NO RMS Displacement 0.040079 0.001200 NO Predicted change in Energy=-7.627082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551797 0.519914 0.017280 2 1 0 -2.160391 1.083588 -0.704448 3 6 0 -1.550155 -0.876879 0.001117 4 1 0 -2.150665 -1.425398 -0.738580 5 6 0 -0.620671 -1.540964 0.800962 6 1 0 -0.458025 -2.625283 0.689537 7 6 0 -0.617429 1.170438 0.821458 8 1 0 -0.461571 2.257766 0.728734 9 6 0 -0.243336 -0.956866 2.118760 10 1 0 0.742241 -1.372540 2.462821 11 1 0 -1.013232 -1.300401 2.865730 12 6 0 -0.197015 0.564357 2.115969 13 1 0 -0.886420 0.956995 2.914978 14 1 0 0.833792 0.917704 2.392698 15 6 0 1.053455 -0.885068 -0.407895 16 1 0 0.713748 -1.540156 -1.213930 17 6 0 1.041933 0.525131 -0.427958 18 1 0 0.670062 1.152684 -1.241117 19 8 0 2.831202 -0.145017 0.957438 20 8 0 2.642887 -2.367501 0.834307 21 8 0 2.635075 2.068684 0.731492 22 6 0 2.182908 -1.297451 0.469578 23 6 0 2.175428 0.981623 0.420403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099549 0.000000 3 C 1.396888 2.171092 0.000000 4 H 2.171222 2.509237 1.099379 0.000000 5 C 2.393401 3.394889 1.394526 2.173574 0.000000 6 H 3.397135 4.312420 2.173381 2.518783 1.102097 7 C 1.393889 2.171788 2.394671 3.394539 2.711481 8 H 2.171379 2.513702 3.397123 4.309494 3.802746 9 C 2.882562 3.976060 2.489696 3.467248 1.490014 10 H 3.850281 4.948680 3.400110 4.315166 2.155845 11 H 3.423049 4.443596 2.945109 3.781590 2.115476 12 C 2.498380 3.475514 2.894953 3.990528 2.518154 13 H 3.005065 3.839176 3.506312 4.541210 3.283212 14 H 3.389968 4.311029 3.824055 4.919554 3.270189 15 C 2.990332 3.780524 2.635554 3.266144 2.166618 16 H 3.300373 3.924829 2.653589 2.905854 2.416706 17 C 2.631673 3.262392 2.978030 3.754162 2.922883 18 H 2.630707 2.881710 3.254479 3.854290 3.618261 19 O 4.531744 5.402530 4.543838 5.416165 3.726738 20 O 5.157525 6.111404 4.527445 5.132218 3.366762 21 O 4.520917 5.101847 5.169715 6.105164 4.861509 22 C 4.177967 5.090376 3.785776 4.500652 2.833579 23 C 3.777286 4.480515 4.184471 5.084492 3.785028 6 7 8 9 10 6 H 0.000000 7 C 3.801356 0.000000 8 H 4.883207 1.102348 0.000000 9 C 2.207347 2.519595 3.509082 0.000000 10 H 2.480834 3.318059 4.199446 1.123622 0.000000 11 H 2.607562 3.231216 4.187079 1.126375 1.802561 12 C 3.503803 1.489913 2.205004 1.521931 2.180385 13 H 4.238964 2.121495 2.579179 2.170342 2.878145 14 H 4.137911 2.153768 2.498501 2.179280 2.293146 15 C 2.552896 2.920320 3.669419 2.840917 2.928394 16 H 2.484702 3.641724 4.424876 3.516114 3.680680 17 C 3.663847 2.175074 2.569141 3.214655 3.470962 18 H 4.390107 2.431494 2.526284 4.071028 4.483427 19 O 4.128257 3.693503 4.082649 3.385343 2.852498 20 O 3.114974 4.811116 5.571526 3.459768 2.693410 21 O 5.621598 3.375459 3.102415 4.400423 4.292126 22 C 2.964127 3.749158 4.438468 2.953381 2.460524 23 C 4.474067 2.827816 2.945738 3.534484 3.430391 11 12 13 14 15 11 H 0.000000 12 C 2.169257 0.000000 13 H 2.261491 1.125992 0.000000 14 H 2.924936 1.124276 1.798180 0.000000 15 C 3.893626 3.167712 4.265887 3.337898 0.000000 16 H 4.436617 4.043104 5.083717 4.366149 1.092810 17 C 4.290065 2.829858 3.883333 2.855440 1.410388 18 H 5.071222 3.516813 4.442302 3.645084 2.234655 19 O 4.444791 3.318961 4.343628 2.679364 2.360549 20 O 4.316548 4.278258 5.276122 4.061278 2.503391 21 O 5.405170 3.492923 4.290034 2.707209 3.538980 22 C 3.994605 3.441070 4.525846 3.228841 1.488517 23 C 4.621127 2.945766 3.949484 2.386214 2.330114 16 17 18 19 20 16 H 0.000000 17 C 2.234025 0.000000 18 H 2.693331 1.092400 0.000000 19 O 3.338392 2.360064 3.344876 0.000000 20 O 2.932806 3.538882 4.537744 2.233844 0.000000 21 O 4.527681 2.502995 2.931130 2.233829 4.437384 22 C 2.247562 2.330064 3.349379 1.409396 1.220498 23 C 3.341694 1.487586 2.248563 1.409881 3.406827 21 22 23 21 O 0.000000 22 C 3.406453 0.000000 23 C 1.220555 2.279617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285849 0.771962 -0.638632 2 1 0 -2.880116 1.370998 -1.343622 3 6 0 -2.322035 -0.623431 -0.692133 4 1 0 -2.938347 -1.135520 -1.444834 5 6 0 -1.409589 -1.333564 0.087518 6 1 0 -1.276526 -2.418507 -0.053230 7 6 0 -1.332937 1.375238 0.180480 8 1 0 -1.147859 2.460053 0.116494 9 6 0 -1.014485 -0.795379 1.419580 10 1 0 -0.039970 -1.246589 1.750121 11 1 0 -1.792204 -1.137877 2.158883 12 6 0 -0.927016 0.723567 1.457348 13 1 0 -1.604268 1.113140 2.268163 14 1 0 0.113416 1.041404 1.741034 15 6 0 0.279745 -0.690983 -1.107251 16 1 0 -0.078851 -1.314832 -1.929721 17 6 0 0.306359 0.719043 -1.089583 18 1 0 -0.049688 1.377967 -1.884811 19 8 0 2.079043 -0.036056 0.273252 20 8 0 1.830454 -2.248547 0.091191 21 8 0 1.942537 2.187393 0.107019 22 6 0 1.399021 -1.157078 -0.243736 23 6 0 1.453143 1.121866 -0.231952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200971 0.8800704 0.6750553 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5018806057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003696 -0.005446 -0.006316 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.503217414881E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.000235031 -0.000032086 0.000082427 2 1 -0.000020624 -0.000016368 -0.000027043 3 6 0.000048693 0.000070882 -0.000247574 4 1 -0.000052565 -0.000016344 0.000004579 5 6 -0.000101019 0.000046716 0.000214104 6 1 -0.000132398 -0.000040674 0.000076081 7 6 0.000273463 -0.000043403 0.000242395 8 1 0.000136445 -0.000058027 -0.000142912 9 6 0.000036359 -0.000001489 -0.000288996 10 1 0.000197930 0.000093762 -0.000340159 11 1 0.000266031 -0.000159484 0.000178624 12 6 -0.000018322 0.000155065 0.000112528 13 1 -0.000288723 -0.000061497 -0.000215539 14 1 -0.000107941 0.000091188 0.000243046 15 6 -0.000072781 0.000225262 -0.000092222 16 1 -0.000161231 -0.000001479 0.000099010 17 6 0.000154991 -0.000391922 -0.000124241 18 1 0.000098778 0.000041804 -0.000007132 19 8 -0.000018867 -0.000005295 0.000012991 20 8 0.000053576 -0.000058185 0.000006755 21 8 -0.000056441 -0.000007549 -0.000026877 22 6 -0.000075811 0.000026572 0.000058589 23 6 0.000075488 0.000142551 0.000181563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391922 RMS 0.000142860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232504 RMS 0.000077173 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06044 0.00124 0.00406 0.00836 0.00888 Eigenvalues --- 0.01150 0.01278 0.01393 0.01991 0.02266 Eigenvalues --- 0.02627 0.02692 0.02934 0.03269 0.03683 Eigenvalues --- 0.03738 0.03820 0.04110 0.04303 0.04440 Eigenvalues --- 0.04558 0.04762 0.04942 0.05337 0.06761 Eigenvalues --- 0.06955 0.07343 0.07827 0.08158 0.08636 Eigenvalues --- 0.09112 0.09425 0.09742 0.10989 0.12217 Eigenvalues --- 0.13473 0.15105 0.16915 0.18319 0.28525 Eigenvalues --- 0.31096 0.32288 0.32363 0.33460 0.35905 Eigenvalues --- 0.38439 0.39488 0.39959 0.40762 0.41291 Eigenvalues --- 0.41515 0.42018 0.42773 0.43580 0.44054 Eigenvalues --- 0.46420 0.48253 0.48912 0.54414 0.61079 Eigenvalues --- 0.72840 1.19455 1.20719 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 0.57430 0.54483 0.14078 -0.13642 0.13455 D15 D81 D9 D73 D12 1 -0.12984 -0.12688 0.12393 0.12197 -0.11955 RFO step: Lambda0=1.348716613D-08 Lambda=-2.48993456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03762624 RMS(Int)= 0.00069875 Iteration 2 RMS(Cart)= 0.00086915 RMS(Int)= 0.00015505 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00015505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07785 0.00002 0.00000 -0.00006 -0.00006 2.07778 R2 2.63974 -0.00003 0.00000 -0.00092 -0.00080 2.63893 R3 2.63407 0.00020 0.00000 0.00190 0.00195 2.63602 R4 2.07753 0.00003 0.00000 0.00029 0.00029 2.07781 R5 2.63527 0.00010 0.00000 0.00024 0.00030 2.63557 R6 2.08266 0.00001 0.00000 0.00042 0.00042 2.08308 R7 2.81572 -0.00019 0.00000 -0.00116 -0.00116 2.81455 R8 4.09432 -0.00013 0.00000 0.00597 0.00593 4.10024 R9 2.08314 -0.00003 0.00000 -0.00038 -0.00038 2.08275 R10 2.81553 -0.00013 0.00000 -0.00077 -0.00078 2.81475 R11 4.11029 0.00007 0.00000 -0.01020 -0.01023 4.10007 R12 2.12334 0.00003 0.00000 0.00111 0.00111 2.12445 R13 2.12854 -0.00001 0.00000 -0.00043 -0.00043 2.12811 R14 2.87603 0.00004 0.00000 0.00053 0.00052 2.87655 R15 2.12782 0.00000 0.00000 0.00025 0.00025 2.12806 R16 2.12457 -0.00001 0.00000 -0.00060 -0.00060 2.12397 R17 2.06511 -0.00002 0.00000 -0.00060 -0.00060 2.06451 R18 2.66525 -0.00023 0.00000 -0.00120 -0.00130 2.66394 R19 2.81289 0.00006 0.00000 -0.00078 -0.00078 2.81211 R20 2.06434 0.00000 0.00000 0.00041 0.00041 2.06475 R21 2.81113 0.00009 0.00000 0.00174 0.00174 2.81287 R22 2.66337 0.00005 0.00000 0.00076 0.00076 2.66413 R23 2.66429 0.00000 0.00000 -0.00057 -0.00057 2.66371 R24 2.30641 0.00007 0.00000 0.00019 0.00019 2.30660 R25 2.30652 -0.00003 0.00000 -0.00015 -0.00015 2.30636 A1 2.10095 -0.00004 0.00000 -0.00003 0.00006 2.10101 A2 2.10652 0.00003 0.00000 0.00151 0.00161 2.10813 A3 2.06298 0.00001 0.00000 -0.00117 -0.00137 2.06161 A4 2.10139 0.00004 0.00000 0.00051 0.00061 2.10200 A5 2.06045 -0.00008 0.00000 0.00064 0.00044 2.06090 A6 2.10876 0.00005 0.00000 -0.00090 -0.00081 2.10795 A7 2.10471 -0.00003 0.00000 -0.00250 -0.00244 2.10226 A8 2.08218 0.00006 0.00000 0.00886 0.00860 2.09078 A9 1.62166 0.00010 0.00000 -0.00435 -0.00426 1.61739 A10 2.02387 -0.00001 0.00000 -0.00245 -0.00227 2.02159 A11 1.69855 0.00004 0.00000 0.00568 0.00575 1.70429 A12 1.75088 -0.00019 0.00000 -0.01109 -0.01124 1.73964 A13 2.10202 -0.00003 0.00000 -0.00052 -0.00045 2.10157 A14 2.09505 0.00002 0.00000 -0.00712 -0.00742 2.08763 A15 1.61234 0.00009 0.00000 0.00951 0.00958 1.62192 A16 2.02021 0.00001 0.00000 0.00334 0.00352 2.02372 A17 1.70768 -0.00002 0.00000 -0.00670 -0.00663 1.70106 A18 1.73466 -0.00008 0.00000 0.00798 0.00785 1.74251 A19 1.92615 -0.00006 0.00000 -0.00277 -0.00249 1.92366 A20 1.86906 -0.00005 0.00000 0.00427 0.00451 1.87357 A21 1.98004 0.00010 0.00000 0.00316 0.00231 1.98234 A22 1.85839 0.00002 0.00000 -0.00461 -0.00473 1.85366 A23 1.92158 -0.00002 0.00000 -0.00194 -0.00169 1.91989 A24 1.90379 0.00000 0.00000 0.00161 0.00184 1.90563 A25 1.98188 -0.00008 0.00000 -0.00123 -0.00208 1.97980 A26 1.87751 -0.00001 0.00000 -0.00563 -0.00538 1.87212 A27 1.92274 0.00000 0.00000 0.00149 0.00177 1.92451 A28 1.90562 0.00005 0.00000 0.00084 0.00108 1.90670 A29 1.91941 0.00002 0.00000 0.00019 0.00045 1.91986 A30 1.85158 0.00001 0.00000 0.00462 0.00449 1.85607 A31 1.56066 -0.00007 0.00000 0.00122 0.00140 1.56206 A32 1.88001 0.00012 0.00000 -0.00383 -0.00424 1.87577 A33 1.74520 -0.00009 0.00000 -0.01052 -0.01034 1.73486 A34 2.19733 0.00000 0.00000 0.00240 0.00249 2.19982 A35 2.09971 0.00005 0.00000 0.00341 0.00334 2.10305 A36 1.86669 -0.00003 0.00000 0.00058 0.00051 1.86719 A37 1.86994 -0.00007 0.00000 0.00509 0.00470 1.87464 A38 1.56825 0.00008 0.00000 -0.00278 -0.00261 1.56563 A39 1.73419 -0.00009 0.00000 0.00520 0.00537 1.73956 A40 2.19909 -0.00003 0.00000 -0.00018 -0.00008 2.19901 A41 1.86762 0.00011 0.00000 0.00010 0.00005 1.86768 A42 2.10321 -0.00004 0.00000 -0.00351 -0.00356 2.09965 A43 1.88348 -0.00001 0.00000 0.00018 0.00013 1.88360 A44 1.90344 0.00001 0.00000 -0.00012 -0.00016 1.90328 A45 2.35325 0.00001 0.00000 0.00063 0.00065 2.35389 A46 2.02649 -0.00002 0.00000 -0.00051 -0.00049 2.02600 A47 1.90331 -0.00007 0.00000 -0.00048 -0.00051 1.90280 A48 2.35408 -0.00002 0.00000 -0.00081 -0.00080 2.35328 A49 2.02579 0.00010 0.00000 0.00129 0.00131 2.02710 D1 0.00893 -0.00003 0.00000 -0.01105 -0.01105 -0.00212 D2 2.98211 -0.00003 0.00000 -0.00947 -0.00948 2.97263 D3 -2.96306 -0.00001 0.00000 -0.01321 -0.01320 -2.97627 D4 0.01012 -0.00001 0.00000 -0.01163 -0.01164 -0.00152 D5 -0.02258 -0.00001 0.00000 -0.00275 -0.00275 -0.02532 D6 2.72088 0.00000 0.00000 -0.01442 -0.01430 2.70658 D7 -1.77724 -0.00004 0.00000 -0.00059 -0.00073 -1.77796 D8 2.94885 -0.00004 0.00000 -0.00074 -0.00074 2.94811 D9 -0.59088 -0.00003 0.00000 -0.01241 -0.01229 -0.60317 D10 1.19419 -0.00006 0.00000 0.00142 0.00128 1.19547 D11 -2.95018 -0.00001 0.00000 0.00041 0.00041 -2.94976 D12 0.60707 -0.00006 0.00000 -0.00977 -0.00987 0.59720 D13 -1.20014 0.00009 0.00000 0.00402 0.00417 -1.19597 D14 0.02226 -0.00001 0.00000 0.00214 0.00213 0.02439 D15 -2.70368 -0.00006 0.00000 -0.00804 -0.00816 -2.71183 D16 1.77230 0.00009 0.00000 0.00575 0.00588 1.77818 D17 -2.78505 0.00010 0.00000 0.05882 0.05897 -2.72608 D18 1.48216 0.00013 0.00000 0.06333 0.06336 1.54552 D19 -0.61928 0.00011 0.00000 0.05647 0.05652 -0.56276 D20 0.75348 0.00007 0.00000 0.04927 0.04933 0.80282 D21 -1.26249 0.00010 0.00000 0.05379 0.05373 -1.20877 D22 2.91925 0.00007 0.00000 0.04692 0.04689 2.96614 D23 -1.05213 0.00013 0.00000 0.04951 0.04948 -1.00265 D24 -3.06810 0.00016 0.00000 0.05402 0.05387 -3.01423 D25 1.11364 0.00014 0.00000 0.04715 0.04703 1.16067 D26 -1.21885 0.00004 0.00000 0.03337 0.03332 -1.18553 D27 1.01095 0.00004 0.00000 0.03554 0.03555 1.04649 D28 2.95764 0.00001 0.00000 0.03063 0.03058 2.98822 D29 0.89913 0.00003 0.00000 0.03083 0.03084 0.92997 D30 3.12893 0.00003 0.00000 0.03300 0.03307 -3.12119 D31 -1.20756 0.00000 0.00000 0.02808 0.02810 -1.17946 D32 2.96144 -0.00002 0.00000 0.02714 0.02729 2.98873 D33 -1.09194 -0.00002 0.00000 0.02931 0.02952 -1.06243 D34 0.85475 -0.00005 0.00000 0.02439 0.02455 0.87930 D35 0.52712 0.00012 0.00000 0.05891 0.05886 0.58598 D36 -1.58361 0.00010 0.00000 0.06256 0.06254 -1.52107 D37 2.68876 0.00009 0.00000 0.05942 0.05928 2.74804 D38 -2.99469 0.00012 0.00000 0.04706 0.04708 -2.94762 D39 1.17776 0.00010 0.00000 0.05070 0.05076 1.22852 D40 -0.83306 0.00009 0.00000 0.04756 0.04750 -0.78556 D41 -1.18842 0.00006 0.00000 0.04461 0.04471 -1.14370 D42 2.98404 0.00004 0.00000 0.04825 0.04839 3.03243 D43 0.97322 0.00003 0.00000 0.04511 0.04513 1.01835 D44 -1.06188 0.00005 0.00000 0.03645 0.03643 -1.02545 D45 1.17041 0.00003 0.00000 0.03638 0.03643 1.20684 D46 -3.00208 -0.00001 0.00000 0.03277 0.03282 -2.96926 D47 3.10654 0.00006 0.00000 0.03609 0.03601 -3.14063 D48 -0.94436 0.00004 0.00000 0.03602 0.03602 -0.90834 D49 1.16634 0.00000 0.00000 0.03242 0.03240 1.19874 D50 1.04955 0.00008 0.00000 0.03240 0.03219 1.08174 D51 -3.00135 0.00005 0.00000 0.03234 0.03219 -2.96916 D52 -0.89065 0.00002 0.00000 0.02873 0.02858 -0.86208 D53 0.06095 -0.00017 0.00000 -0.07611 -0.07611 -0.01516 D54 2.15581 -0.00019 0.00000 -0.08348 -0.08354 2.07226 D55 -2.10250 -0.00013 0.00000 -0.07732 -0.07725 -2.17975 D56 2.22920 -0.00018 0.00000 -0.07892 -0.07899 2.15021 D57 -1.95913 -0.00020 0.00000 -0.08629 -0.08643 -2.04556 D58 0.06575 -0.00015 0.00000 -0.08013 -0.08013 -0.01438 D59 -2.02072 -0.00017 0.00000 -0.08465 -0.08459 -2.10531 D60 0.07414 -0.00019 0.00000 -0.09202 -0.09202 -0.01789 D61 2.09901 -0.00013 0.00000 -0.08586 -0.08573 2.01328 D62 0.03023 -0.00001 0.00000 -0.04201 -0.04201 -0.01178 D63 -1.76316 -0.00004 0.00000 -0.04239 -0.04233 -1.80548 D64 1.87686 -0.00010 0.00000 -0.03407 -0.03404 1.84282 D65 1.82089 0.00000 0.00000 -0.04233 -0.04240 1.77849 D66 0.02750 -0.00003 0.00000 -0.04271 -0.04272 -0.01521 D67 -2.61567 -0.00009 0.00000 -0.03439 -0.03443 -2.65010 D68 -1.83252 0.00005 0.00000 -0.02879 -0.02882 -1.86134 D69 2.65728 0.00002 0.00000 -0.02918 -0.02914 2.62814 D70 0.01411 -0.00004 0.00000 -0.02085 -0.02085 -0.00675 D71 -1.95994 -0.00005 0.00000 0.02808 0.02838 -1.93156 D72 1.18429 -0.00006 0.00000 0.03002 0.03027 1.21456 D73 2.66126 0.00007 0.00000 0.03220 0.03224 2.69350 D74 -0.47769 0.00006 0.00000 0.03414 0.03412 -0.44357 D75 -0.00286 0.00003 0.00000 0.01986 0.01980 0.01694 D76 3.14137 0.00003 0.00000 0.02180 0.02169 -3.12013 D77 1.92105 -0.00004 0.00000 0.02300 0.02269 1.94374 D78 -1.22326 -0.00004 0.00000 0.02289 0.02264 -1.20061 D79 -0.02098 0.00004 0.00000 0.01539 0.01545 -0.00553 D80 3.11789 0.00005 0.00000 0.01528 0.01540 3.13329 D81 -2.69706 -0.00002 0.00000 0.02210 0.02206 -2.67500 D82 0.44181 -0.00001 0.00000 0.02199 0.02201 0.46382 D83 -0.01031 -0.00001 0.00000 -0.01018 -0.01008 -0.02038 D84 3.12920 -0.00001 0.00000 -0.01171 -0.01156 3.11764 D85 0.01914 -0.00002 0.00000 -0.00289 -0.00298 0.01615 D86 -3.12031 -0.00002 0.00000 -0.00280 -0.00294 -3.12325 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.158989 0.001800 NO RMS Displacement 0.037611 0.001200 NO Predicted change in Energy=-1.434932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553930 0.514786 0.006421 2 1 0 -2.161609 1.067408 -0.724516 3 6 0 -1.551957 -0.881667 0.011321 4 1 0 -2.159261 -1.442063 -0.714009 5 6 0 -0.615920 -1.534033 0.813442 6 1 0 -0.455745 -2.620160 0.714538 7 6 0 -0.621163 1.176401 0.805181 8 1 0 -0.463934 2.261873 0.696773 9 6 0 -0.210697 -0.934224 2.115107 10 1 0 0.805333 -1.309495 2.416274 11 1 0 -0.929099 -1.310629 2.896408 12 6 0 -0.224492 0.587918 2.114742 13 1 0 -0.963176 0.952621 2.882524 14 1 0 0.779922 0.981524 2.430190 15 6 0 1.045760 -0.883482 -0.420835 16 1 0 0.682366 -1.521681 -1.229653 17 6 0 1.050820 0.526196 -0.415121 18 1 0 0.704099 1.172860 -1.224702 19 8 0 2.825738 -0.190219 0.965722 20 8 0 2.637327 -2.407341 0.767400 21 8 0 2.637314 2.030374 0.804460 22 6 0 2.175927 -1.325672 0.440350 23 6 0 2.178401 0.954064 0.457315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099515 0.000000 3 C 1.396464 2.170720 0.000000 4 H 2.171337 2.509493 1.099530 0.000000 5 C 2.393493 3.394402 1.394684 2.173354 0.000000 6 H 3.396370 4.310336 2.172222 2.516074 1.102320 7 C 1.394921 2.173666 2.394209 3.395591 2.710452 8 H 2.171863 2.515732 3.396392 4.310868 3.800739 9 C 2.889716 3.984475 2.495527 3.472564 1.489398 10 H 3.834255 4.931224 3.394650 4.313359 2.153938 11 H 3.474849 4.503912 2.982563 3.816502 2.118191 12 C 2.493546 3.470406 2.888983 3.983214 2.519777 13 H 2.968612 3.802651 3.457611 4.483322 3.253480 14 H 3.396964 4.314180 3.841883 4.939490 3.300042 15 C 2.982631 3.766352 2.633419 3.266516 2.169756 16 H 3.267430 3.879013 2.634736 2.889130 2.420731 17 C 2.638665 3.272359 2.989713 3.777301 2.920948 18 H 2.654698 2.910943 3.292207 3.911197 3.636448 19 O 4.538588 5.414070 4.533563 5.407294 3.697842 20 O 5.165709 6.109785 4.522105 5.112103 3.368740 21 O 4.527737 5.127839 5.163240 6.113158 4.825828 22 C 4.181795 5.089004 3.778667 4.487755 2.824362 23 C 3.785044 4.499472 4.181433 5.092026 3.758415 6 7 8 9 10 6 H 0.000000 7 C 3.801244 0.000000 8 H 4.882072 1.102144 0.000000 9 C 2.205453 2.517762 3.505829 0.000000 10 H 2.490797 3.287885 4.162018 1.124209 0.000000 11 H 2.588337 3.263951 4.221083 1.126150 1.799662 12 C 3.507965 1.489500 2.206829 1.522205 2.179825 13 H 4.209799 2.117169 2.596323 2.171482 2.908982 14 H 4.176418 2.154454 2.488214 2.179609 2.291202 15 C 2.561180 2.919737 3.663534 2.830594 2.878972 16 H 2.506358 3.622069 4.397773 3.511422 3.654166 17 C 3.666801 2.169661 2.558000 3.182186 3.383315 18 H 4.415075 2.424202 2.498463 4.053514 4.407839 19 O 4.090946 3.711408 4.111816 3.330850 2.727437 20 O 3.100836 4.843799 5.605744 3.478165 2.698195 21 O 5.585926 3.368522 3.111741 4.314835 4.136281 22 C 2.945603 3.770568 4.461513 2.941770 2.404800 23 C 4.447467 2.829841 2.957979 3.467231 3.293407 11 12 13 14 15 11 H 0.000000 12 C 2.170704 0.000000 13 H 2.263549 1.126122 0.000000 14 H 2.896908 1.123957 1.801064 0.000000 15 C 3.884150 3.194951 4.280102 3.417201 0.000000 16 H 4.434607 4.056819 5.073458 4.435088 1.092493 17 C 4.273199 2.833803 3.887477 2.894219 1.409699 18 H 5.081201 3.515157 4.438200 3.660683 2.234161 19 O 4.368256 3.351066 4.397281 2.775430 2.360398 20 O 4.295911 4.356250 5.359731 4.207045 2.503424 21 O 5.315811 3.462290 4.294582 2.681975 3.539061 22 C 3.958993 3.496773 4.583535 3.351335 1.488102 23 C 4.553522 2.941941 3.968771 2.418415 2.330364 16 17 18 19 20 16 H 0.000000 17 C 2.234508 0.000000 18 H 2.694633 1.092617 0.000000 19 O 3.344624 2.360151 3.340254 0.000000 20 O 2.931635 3.538502 4.530306 2.233933 0.000000 21 O 4.536137 2.503376 2.930896 2.234400 4.437870 22 C 2.249012 2.329616 3.343851 1.409796 1.220598 23 C 3.348626 1.488507 2.247358 1.409577 3.406729 21 22 23 21 O 0.000000 22 C 3.407125 0.000000 23 C 1.220474 2.279801 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314159 0.672593 -0.670525 2 1 0 -2.929391 1.213453 -1.403937 3 6 0 -2.301475 -0.723692 -0.652130 4 1 0 -2.907788 -1.295706 -1.369173 5 6 0 -1.356809 -1.361101 0.151898 6 1 0 -1.188780 -2.446886 0.062757 7 6 0 -1.382834 1.349008 0.117448 8 1 0 -1.234417 2.434541 -0.002182 9 6 0 -0.950230 -0.745620 1.445800 10 1 0 0.070011 -1.110207 1.745851 11 1 0 -1.662144 -1.119879 2.234040 12 6 0 -0.975677 0.776298 1.430780 13 1 0 -1.713606 1.142804 2.198428 14 1 0 0.027129 1.180579 1.737728 15 6 0 0.294173 -0.709935 -1.096334 16 1 0 -0.068026 -1.358701 -1.897242 17 6 0 0.288470 0.699730 -1.104276 18 1 0 -0.066895 1.335849 -1.918451 19 8 0 2.075125 0.010278 0.275155 20 8 0 1.902783 -2.210034 0.099162 21 8 0 1.868974 2.227703 0.093304 22 6 0 1.431624 -1.135133 -0.236182 23 6 0 1.416726 1.144613 -0.241276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204073 0.8814019 0.6756375 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6178330503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.013684 -0.000903 -0.014567 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504060570901E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000192152 0.000243602 -0.000024663 2 1 0.000068786 0.000038128 0.000014032 3 6 0.000034340 -0.000090280 0.000385073 4 1 0.000069123 0.000027822 0.000010053 5 6 -0.000086403 -0.000004792 -0.000350534 6 1 0.000020727 0.000013027 -0.000025479 7 6 -0.000240530 -0.000023363 -0.000609207 8 1 0.000017994 0.000069607 0.000126169 9 6 -0.000050490 0.000005042 0.000547926 10 1 -0.000073852 0.000018418 0.000081856 11 1 -0.000088749 0.000089794 -0.000008710 12 6 0.000117199 -0.000213631 -0.000159630 13 1 0.000049780 -0.000107648 0.000086691 14 1 -0.000015692 0.000033775 0.000053428 15 6 0.000075532 -0.000565175 0.000113129 16 1 0.000311693 0.000029577 -0.000223958 17 6 -0.000324943 0.000681237 0.000156119 18 1 -0.000223650 -0.000021235 0.000053388 19 8 0.000089790 0.000031345 -0.000033021 20 8 -0.000138051 0.000115276 0.000011034 21 8 0.000100407 0.000022909 0.000052803 22 6 0.000193818 -0.000102736 -0.000019406 23 6 -0.000098980 -0.000290697 -0.000237094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681237 RMS 0.000197052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457378 RMS 0.000100257 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06076 0.00195 0.00470 0.00808 0.00863 Eigenvalues --- 0.01147 0.01304 0.01379 0.02001 0.02272 Eigenvalues --- 0.02633 0.02700 0.02933 0.03281 0.03685 Eigenvalues --- 0.03745 0.03846 0.04115 0.04300 0.04439 Eigenvalues --- 0.04575 0.04767 0.04943 0.05346 0.06770 Eigenvalues --- 0.06971 0.07339 0.07831 0.08163 0.08660 Eigenvalues --- 0.09126 0.09437 0.09753 0.11064 0.12219 Eigenvalues --- 0.13478 0.15109 0.16918 0.18345 0.28527 Eigenvalues --- 0.31138 0.32288 0.32363 0.33463 0.35936 Eigenvalues --- 0.38447 0.39488 0.39965 0.40781 0.41298 Eigenvalues --- 0.41519 0.42019 0.42775 0.43582 0.44059 Eigenvalues --- 0.46516 0.48263 0.48910 0.54426 0.61135 Eigenvalues --- 0.72883 1.19456 1.20719 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 -0.57566 -0.54519 -0.14060 0.13578 -0.13388 D15 D81 D9 D73 D12 1 0.12944 0.12623 -0.12354 -0.12155 0.11923 RFO step: Lambda0=7.387054064D-08 Lambda=-2.80898502D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00947378 RMS(Int)= 0.00003673 Iteration 2 RMS(Cart)= 0.00004714 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 -0.00003 0.00000 -0.00005 -0.00005 2.07773 R2 2.63893 0.00012 0.00000 0.00058 0.00058 2.63952 R3 2.63602 -0.00037 0.00000 -0.00098 -0.00097 2.63505 R4 2.07781 -0.00006 0.00000 -0.00008 -0.00008 2.07773 R5 2.63557 -0.00015 0.00000 -0.00053 -0.00053 2.63504 R6 2.08308 -0.00001 0.00000 -0.00011 -0.00011 2.08297 R7 2.81455 0.00033 0.00000 0.00063 0.00064 2.81519 R8 4.10024 0.00021 0.00000 0.00129 0.00129 4.10153 R9 2.08275 0.00006 0.00000 0.00022 0.00022 2.08297 R10 2.81475 0.00026 0.00000 0.00048 0.00048 2.81523 R11 4.10007 -0.00017 0.00000 0.00130 0.00130 4.10136 R12 2.12445 -0.00005 0.00000 -0.00036 -0.00036 2.12408 R13 2.12811 0.00002 0.00000 0.00004 0.00004 2.12816 R14 2.87655 -0.00010 0.00000 -0.00028 -0.00028 2.87627 R15 2.12806 -0.00001 0.00000 0.00007 0.00007 2.12813 R16 2.12397 0.00001 0.00000 0.00010 0.00010 2.12407 R17 2.06451 0.00004 0.00000 0.00016 0.00016 2.06467 R18 2.66394 0.00046 0.00000 0.00074 0.00073 2.66468 R19 2.81211 -0.00002 0.00000 0.00027 0.00027 2.81238 R20 2.06475 0.00002 0.00000 -0.00004 -0.00004 2.06470 R21 2.81287 -0.00007 0.00000 -0.00048 -0.00048 2.81239 R22 2.66413 -0.00005 0.00000 -0.00027 -0.00027 2.66386 R23 2.66371 0.00003 0.00000 0.00007 0.00007 2.66378 R24 2.30660 -0.00015 0.00000 -0.00013 -0.00013 2.30647 R25 2.30636 0.00007 0.00000 0.00011 0.00011 2.30647 A1 2.10101 0.00010 0.00000 0.00034 0.00034 2.10135 A2 2.10813 -0.00004 0.00000 -0.00035 -0.00035 2.10778 A3 2.06161 -0.00005 0.00000 -0.00014 -0.00014 2.06147 A4 2.10200 -0.00007 0.00000 -0.00067 -0.00067 2.10133 A5 2.06090 0.00015 0.00000 0.00058 0.00058 2.06147 A6 2.10795 -0.00008 0.00000 -0.00016 -0.00015 2.10780 A7 2.10226 0.00005 0.00000 0.00052 0.00052 2.10278 A8 2.09078 -0.00008 0.00000 -0.00171 -0.00172 2.08905 A9 1.61739 -0.00014 0.00000 0.00122 0.00122 1.61861 A10 2.02159 0.00000 0.00000 0.00046 0.00047 2.02207 A11 1.70429 -0.00005 0.00000 -0.00157 -0.00156 1.70273 A12 1.73964 0.00025 0.00000 0.00220 0.00219 1.74183 A13 2.10157 0.00005 0.00000 0.00119 0.00119 2.10276 A14 2.08763 -0.00003 0.00000 0.00150 0.00148 2.08912 A15 1.62192 -0.00009 0.00000 -0.00332 -0.00332 1.61860 A16 2.02372 -0.00003 0.00000 -0.00160 -0.00160 2.02212 A17 1.70106 0.00001 0.00000 0.00137 0.00138 1.70243 A18 1.74251 0.00012 0.00000 -0.00062 -0.00063 1.74188 A19 1.92366 0.00007 0.00000 0.00056 0.00057 1.92423 A20 1.87357 0.00010 0.00000 -0.00074 -0.00073 1.87284 A21 1.98234 -0.00017 0.00000 -0.00105 -0.00109 1.98125 A22 1.85366 -0.00002 0.00000 0.00144 0.00143 1.85510 A23 1.91989 0.00003 0.00000 0.00038 0.00039 1.92029 A24 1.90563 0.00000 0.00000 -0.00046 -0.00045 1.90518 A25 1.97980 0.00016 0.00000 0.00146 0.00142 1.98122 A26 1.87212 0.00000 0.00000 0.00102 0.00103 1.87316 A27 1.92451 0.00000 0.00000 -0.00034 -0.00033 1.92418 A28 1.90670 -0.00013 0.00000 -0.00155 -0.00154 1.90516 A29 1.91986 -0.00004 0.00000 0.00037 0.00038 1.92024 A30 1.85607 0.00000 0.00000 -0.00115 -0.00115 1.85492 A31 1.56206 0.00016 0.00000 0.00194 0.00195 1.56401 A32 1.87577 -0.00022 0.00000 -0.00051 -0.00054 1.87522 A33 1.73486 0.00010 0.00000 0.00329 0.00331 1.73817 A34 2.19982 -0.00002 0.00000 -0.00103 -0.00103 2.19879 A35 2.10305 -0.00007 0.00000 -0.00141 -0.00142 2.10163 A36 1.86719 0.00007 0.00000 0.00008 0.00007 1.86726 A37 1.87464 0.00013 0.00000 0.00047 0.00044 1.87508 A38 1.56563 -0.00017 0.00000 -0.00147 -0.00146 1.56417 A39 1.73956 0.00018 0.00000 -0.00122 -0.00120 1.73836 A40 2.19901 0.00007 0.00000 -0.00016 -0.00015 2.19886 A41 1.86768 -0.00022 0.00000 -0.00040 -0.00040 1.86728 A42 2.09965 0.00010 0.00000 0.00179 0.00178 2.10144 A43 1.88360 0.00002 0.00000 -0.00006 -0.00006 1.88354 A44 1.90328 -0.00002 0.00000 0.00000 -0.00001 1.90327 A45 2.35389 -0.00003 0.00000 -0.00030 -0.00030 2.35360 A46 2.02600 0.00005 0.00000 0.00031 0.00031 2.02631 A47 1.90280 0.00015 0.00000 0.00048 0.00048 1.90328 A48 2.35328 0.00002 0.00000 0.00024 0.00024 2.35352 A49 2.02710 -0.00018 0.00000 -0.00072 -0.00071 2.02638 D1 -0.00212 0.00002 0.00000 0.00227 0.00227 0.00015 D2 2.97263 0.00000 0.00000 0.00061 0.00060 2.97323 D3 -2.97627 -0.00001 0.00000 0.00329 0.00330 -2.97297 D4 -0.00152 -0.00003 0.00000 0.00163 0.00162 0.00011 D5 -0.02532 0.00003 0.00000 0.00170 0.00170 -0.02362 D6 2.70658 -0.00001 0.00000 0.00435 0.00436 2.71094 D7 -1.77796 0.00007 0.00000 0.00192 0.00191 -1.77605 D8 2.94811 0.00008 0.00000 0.00075 0.00074 2.94885 D9 -0.60317 0.00004 0.00000 0.00340 0.00340 -0.59977 D10 1.19547 0.00012 0.00000 0.00097 0.00096 1.19643 D11 -2.94976 0.00003 0.00000 0.00061 0.00061 -2.94915 D12 0.59720 0.00009 0.00000 0.00257 0.00257 0.59977 D13 -1.19597 -0.00010 0.00000 -0.00041 -0.00040 -1.19637 D14 0.02439 0.00000 0.00000 -0.00112 -0.00112 0.02327 D15 -2.71183 0.00007 0.00000 0.00085 0.00084 -2.71099 D16 1.77818 -0.00013 0.00000 -0.00214 -0.00213 1.77606 D17 -2.72608 -0.00001 0.00000 -0.01157 -0.01157 -2.73765 D18 1.54552 -0.00007 0.00000 -0.01316 -0.01316 1.53236 D19 -0.56276 -0.00004 0.00000 -0.01142 -0.01141 -0.57417 D20 0.80282 0.00004 0.00000 -0.00974 -0.00974 0.79308 D21 -1.20877 -0.00003 0.00000 -0.01133 -0.01133 -1.22009 D22 2.96614 0.00001 0.00000 -0.00958 -0.00958 2.95656 D23 -1.00265 -0.00004 0.00000 -0.00925 -0.00926 -1.01190 D24 -3.01423 -0.00011 0.00000 -0.01084 -0.01085 -3.02508 D25 1.16067 -0.00007 0.00000 -0.00910 -0.00910 1.15157 D26 -1.18553 -0.00005 0.00000 -0.01011 -0.01011 -1.19564 D27 1.04649 -0.00006 0.00000 -0.01058 -0.01057 1.03592 D28 2.98822 -0.00002 0.00000 -0.00933 -0.00933 2.97889 D29 0.92997 -0.00003 0.00000 -0.00957 -0.00957 0.92040 D30 -3.12119 -0.00004 0.00000 -0.01004 -0.01003 -3.13122 D31 -1.17946 0.00001 0.00000 -0.00879 -0.00879 -1.18825 D32 2.98873 0.00003 0.00000 -0.00897 -0.00896 2.97977 D33 -1.06243 0.00001 0.00000 -0.00944 -0.00943 -1.07185 D34 0.87930 0.00006 0.00000 -0.00819 -0.00818 0.87112 D35 0.58598 -0.00003 0.00000 -0.01225 -0.01226 0.57373 D36 -1.52107 0.00003 0.00000 -0.01191 -0.01191 -1.53298 D37 2.74804 0.00003 0.00000 -0.01095 -0.01095 2.73709 D38 -2.94762 -0.00004 0.00000 -0.00912 -0.00912 -2.95674 D39 1.22852 0.00002 0.00000 -0.00878 -0.00878 1.21974 D40 -0.78556 0.00001 0.00000 -0.00782 -0.00782 -0.79338 D41 -1.14370 0.00002 0.00000 -0.00836 -0.00835 -1.15205 D42 3.03243 0.00008 0.00000 -0.00802 -0.00801 3.02442 D43 1.01835 0.00008 0.00000 -0.00705 -0.00705 1.01131 D44 -1.02545 -0.00007 0.00000 -0.01097 -0.01098 -1.03643 D45 1.20684 -0.00002 0.00000 -0.01161 -0.01161 1.19523 D46 -2.96926 0.00006 0.00000 -0.01019 -0.01019 -2.97945 D47 -3.14063 -0.00010 0.00000 -0.01177 -0.01178 3.13078 D48 -0.90834 -0.00006 0.00000 -0.01240 -0.01241 -0.92075 D49 1.19874 0.00003 0.00000 -0.01099 -0.01099 1.18775 D50 1.08174 -0.00010 0.00000 -0.01031 -0.01032 1.07141 D51 -2.96916 -0.00006 0.00000 -0.01094 -0.01095 -2.98011 D52 -0.86208 0.00003 0.00000 -0.00953 -0.00953 -0.87161 D53 -0.01516 0.00008 0.00000 0.01547 0.01547 0.00031 D54 2.07226 0.00010 0.00000 0.01663 0.01663 2.08889 D55 -2.17975 0.00000 0.00000 0.01456 0.01456 -2.16519 D56 2.15021 0.00007 0.00000 0.01573 0.01573 2.16593 D57 -2.04556 0.00008 0.00000 0.01689 0.01688 -2.02867 D58 -0.01438 -0.00002 0.00000 0.01482 0.01482 0.00043 D59 -2.10531 0.00006 0.00000 0.01741 0.01742 -2.08789 D60 -0.01789 0.00008 0.00000 0.01857 0.01857 0.00068 D61 2.01328 -0.00002 0.00000 0.01650 0.01651 2.02979 D62 -0.01178 -0.00003 0.00000 0.01207 0.01207 0.00029 D63 -1.80548 0.00006 0.00000 0.01373 0.01373 -1.79175 D64 1.84282 0.00014 0.00000 0.01073 0.01073 1.85355 D65 1.77849 0.00000 0.00000 0.01372 0.01372 1.79221 D66 -0.01521 0.00009 0.00000 0.01538 0.01538 0.00017 D67 -2.65010 0.00016 0.00000 0.01238 0.01238 -2.63772 D68 -1.86134 -0.00008 0.00000 0.00855 0.00855 -1.85280 D69 2.62814 0.00001 0.00000 0.01020 0.01020 2.63834 D70 -0.00675 0.00009 0.00000 0.00721 0.00721 0.00046 D71 -1.93156 0.00010 0.00000 -0.00828 -0.00826 -1.93982 D72 1.21456 0.00010 0.00000 -0.00963 -0.00961 1.20495 D73 2.69350 -0.00014 0.00000 -0.01225 -0.01225 2.68125 D74 -0.44357 -0.00014 0.00000 -0.01360 -0.01360 -0.45717 D75 0.01694 -0.00008 0.00000 -0.00752 -0.00752 0.00942 D76 -3.12013 -0.00008 0.00000 -0.00887 -0.00888 -3.12900 D77 1.94374 0.00008 0.00000 -0.00476 -0.00478 1.93896 D78 -1.20061 0.00007 0.00000 -0.00464 -0.00466 -1.20527 D79 -0.00553 -0.00006 0.00000 -0.00466 -0.00466 -0.01019 D80 3.13329 -0.00008 0.00000 -0.00454 -0.00453 3.12876 D81 -2.67500 0.00001 0.00000 -0.00683 -0.00683 -2.68184 D82 0.46382 -0.00001 0.00000 -0.00671 -0.00671 0.45712 D83 -0.02038 0.00004 0.00000 0.00458 0.00458 -0.01580 D84 3.11764 0.00004 0.00000 0.00564 0.00565 3.12329 D85 0.01615 0.00001 0.00000 -0.00006 -0.00007 0.01608 D86 -3.12325 0.00002 0.00000 -0.00016 -0.00017 -3.12343 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.040129 0.001800 NO RMS Displacement 0.009475 0.001200 NO Predicted change in Energy=-1.412648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552556 0.517449 0.008843 2 1 0 -2.158756 1.073259 -0.720864 3 6 0 -1.551933 -0.879323 0.009368 4 1 0 -2.157531 -1.436197 -0.720023 5 6 0 -0.618370 -1.535680 0.810627 6 1 0 -0.458745 -2.621502 0.708203 7 6 0 -0.619490 1.175236 0.809513 8 1 0 -0.460658 2.261076 0.706046 9 6 0 -0.218485 -0.940551 2.116468 10 1 0 0.791257 -1.325039 2.426317 11 1 0 -0.948306 -1.309991 2.890509 12 6 0 -0.218876 0.581507 2.115793 13 1 0 -0.948355 0.951231 2.890002 14 1 0 0.790812 0.966740 2.424865 15 6 0 1.048444 -0.884924 -0.417805 16 1 0 0.693334 -1.527512 -1.226940 17 6 0 1.047677 0.525163 -0.418643 18 1 0 0.691747 1.166471 -1.228456 19 8 0 2.828723 -0.178049 0.961470 20 8 0 2.638741 -2.397062 0.786822 21 8 0 2.636928 2.040538 0.783225 22 6 0 2.178632 -1.318570 0.447933 23 6 0 2.177788 0.961092 0.446058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396772 2.171186 0.000000 4 H 2.171169 2.509457 1.099486 0.000000 5 C 2.393930 3.394823 1.394403 2.172971 0.000000 6 H 3.396843 4.310862 2.172238 2.516078 1.102261 7 C 1.394406 2.172969 2.393928 3.394795 2.710917 8 H 2.172227 2.516052 3.396814 4.310787 3.801470 9 C 2.889221 3.983785 2.494334 3.471491 1.489734 10 H 3.838281 4.935499 3.395709 4.313602 2.154500 11 H 3.465351 4.493004 2.975032 3.809737 2.117948 12 C 2.494402 3.471538 2.889306 3.983888 2.519035 13 H 2.975617 3.810290 3.466018 4.493795 3.258438 14 H 3.395644 4.313573 3.838102 4.935297 3.294490 15 C 2.985612 3.769941 2.635235 3.267034 2.170437 16 H 3.279184 3.892883 2.643828 2.897022 2.423286 17 C 2.635150 3.266950 2.985589 3.769764 2.921283 18 H 2.643679 2.896845 3.278960 3.892399 3.629861 19 O 4.537271 5.410266 4.537447 5.410461 3.707879 20 O 5.163972 6.110011 4.524347 5.118405 3.369172 21 O 4.524516 5.118252 5.164397 6.110179 4.836016 22 C 4.181571 5.089192 3.781850 4.492246 2.828764 23 C 3.781990 4.492205 4.181943 5.089375 3.766335 6 7 8 9 10 6 H 0.000000 7 C 3.801489 0.000000 8 H 4.882579 1.102262 0.000000 9 C 2.206022 2.519026 3.506901 0.000000 10 H 2.489024 3.294789 4.169753 1.124017 0.000000 11 H 2.592719 3.258070 4.214523 1.126173 1.800494 12 C 3.506867 1.489756 2.206082 1.522058 2.179842 13 H 4.214782 2.118198 2.592915 2.170232 2.902181 14 H 4.169389 2.154480 2.489141 2.179805 2.291779 15 C 2.560316 2.921056 3.665752 2.833857 2.889442 16 H 2.503773 3.629806 4.406987 3.514871 3.660174 17 C 3.666141 2.170347 2.559960 3.190341 3.403351 18 H 4.407156 2.423373 2.503696 4.056672 4.424352 19 O 4.103908 3.707377 4.102999 3.346775 2.759100 20 O 3.106602 4.835070 5.595628 3.471761 2.692653 21 O 5.596735 3.369525 3.106386 4.337950 4.175328 22 C 2.953156 3.765541 4.454923 2.945009 2.416372 23 C 4.455896 2.828908 2.952787 3.485490 3.327204 11 12 13 14 15 11 H 0.000000 12 C 2.170258 0.000000 13 H 2.261222 1.126159 0.000000 14 H 2.902561 1.124011 1.800359 0.000000 15 C 3.887497 3.189927 4.277879 3.402324 0.000000 16 H 4.437983 4.056347 5.078240 4.423402 1.092576 17 C 4.278111 2.833849 3.887520 2.889033 1.410087 18 H 5.078240 3.515028 4.438238 3.660118 2.234414 19 O 4.389583 3.346229 4.388716 2.757744 2.360396 20 O 4.298154 4.336360 5.338698 4.172912 2.503345 21 O 5.340468 3.472769 4.298762 2.693728 3.538938 22 C 3.967870 3.484264 4.570968 3.325199 1.488247 23 C 4.572267 2.945522 3.968089 2.416488 2.330119 16 17 18 19 20 16 H 0.000000 17 C 2.234363 0.000000 18 H 2.693984 1.092593 0.000000 19 O 3.342167 2.360370 3.342182 0.000000 20 O 2.931888 3.538931 4.533310 2.233968 0.000000 21 O 4.533134 2.503312 2.931652 2.233984 4.437602 22 C 2.248326 2.330100 3.346123 1.409655 1.220529 23 C 3.345995 1.488252 2.248221 1.409613 3.406728 21 22 23 21 O 0.000000 22 C 3.406767 0.000000 23 C 1.220530 2.279663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306405 0.699609 -0.663187 2 1 0 -2.914590 1.256620 -1.390322 3 6 0 -2.307055 -0.697163 -0.663902 4 1 0 -2.915654 -1.252836 -1.391711 5 6 0 -1.371356 -1.355083 0.133574 6 1 0 -1.213075 -2.440958 0.029641 7 6 0 -1.370004 1.355833 0.134868 8 1 0 -1.210534 2.441620 0.031821 9 6 0 -0.966462 -0.761480 1.438567 10 1 0 0.043981 -1.147162 1.744617 11 1 0 -1.693968 -1.130944 2.214773 12 6 0 -0.965466 0.760578 1.439242 13 1 0 -1.691953 1.130277 2.216270 14 1 0 0.045625 1.144616 1.745199 15 6 0 0.291838 -0.704751 -1.099977 16 1 0 -0.066625 -1.346295 -1.908462 17 6 0 0.292357 0.705336 -1.099563 18 1 0 -0.065756 1.347688 -1.907584 19 8 0 2.077471 -0.000725 0.273824 20 8 0 1.884866 -2.219408 0.097859 21 8 0 1.887094 2.218193 0.098203 22 6 0 1.424586 -1.140197 -0.238497 23 6 0 1.425818 1.139466 -0.238347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200919 0.8807887 0.6753699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5547117764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003939 0.000397 0.003589 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504198046086E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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 0.000022253 -0.000008655 0.000018496 2 1 0.000003382 -0.000005024 0.000000184 3 6 0.000025125 0.000010225 0.000011347 4 1 -0.000001497 0.000002434 0.000003044 5 6 -0.000021719 -0.000009682 -0.000032006 6 1 0.000003847 0.000009031 -0.000004985 7 6 -0.000014119 0.000016167 -0.000015494 8 1 -0.000007366 -0.000005835 0.000009340 9 6 -0.000007998 -0.000009735 0.000012953 10 1 -0.000002737 -0.000004582 -0.000001985 11 1 0.000007571 0.000004741 0.000011061 12 6 0.000011307 0.000005533 0.000003805 13 1 -0.000011892 0.000002593 -0.000008972 14 1 0.000010466 0.000008494 -0.000007067 15 6 0.000007241 -0.000025008 0.000046271 16 1 0.000008923 -0.000003283 0.000000717 17 6 0.000034466 0.000029775 0.000001085 18 1 0.000005955 -0.000012140 -0.000000029 19 8 -0.000008026 -0.000014514 0.000003804 20 8 -0.000005079 -0.000001109 0.000006013 21 8 0.000010040 -0.000001771 -0.000005752 22 6 -0.000001656 0.000033906 -0.000058020 23 6 -0.000068488 -0.000021563 0.000006192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068488 RMS 0.000017439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047727 RMS 0.000008289 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06099 0.00203 0.00439 0.00845 0.00859 Eigenvalues --- 0.01154 0.01293 0.01384 0.01988 0.02161 Eigenvalues --- 0.02640 0.02700 0.02927 0.03285 0.03643 Eigenvalues --- 0.03744 0.03799 0.04119 0.04256 0.04444 Eigenvalues --- 0.04565 0.04764 0.04947 0.05332 0.06709 Eigenvalues --- 0.06948 0.07252 0.07832 0.08164 0.08669 Eigenvalues --- 0.09215 0.09431 0.09752 0.11293 0.12218 Eigenvalues --- 0.13477 0.15109 0.16916 0.18349 0.28523 Eigenvalues --- 0.31147 0.32288 0.32364 0.33465 0.35944 Eigenvalues --- 0.38454 0.39490 0.39965 0.40787 0.41304 Eigenvalues --- 0.41517 0.42019 0.42774 0.43581 0.44060 Eigenvalues --- 0.46539 0.48262 0.48912 0.54353 0.61127 Eigenvalues --- 0.72881 1.19454 1.20718 Eigenvectors required to have negative eigenvalues: R11 R8 D69 D67 D6 1 -0.57563 -0.54500 -0.14060 0.13625 -0.13340 D15 D81 D9 D73 D12 1 0.12913 0.12676 -0.12333 -0.12225 0.11941 RFO step: Lambda0=7.376775926D-11 Lambda=-8.67709025D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028807 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R3 2.63505 -0.00002 0.00000 -0.00005 -0.00005 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63504 -0.00002 0.00000 -0.00004 -0.00004 2.63500 R6 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R7 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R8 4.10153 -0.00001 0.00000 -0.00009 -0.00009 4.10144 R9 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R10 2.81523 -0.00001 0.00000 0.00001 0.00001 2.81524 R11 4.10136 -0.00001 0.00000 0.00010 0.00010 4.10146 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.87627 0.00002 0.00000 0.00004 0.00004 2.87631 R15 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R16 2.12407 0.00001 0.00000 0.00001 0.00001 2.12409 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.66468 0.00000 0.00000 0.00004 0.00004 2.66471 R19 2.81238 -0.00005 0.00000 -0.00009 -0.00009 2.81229 R20 2.06470 -0.00001 0.00000 -0.00003 -0.00003 2.06467 R21 2.81239 -0.00005 0.00000 -0.00009 -0.00009 2.81230 R22 2.66386 -0.00002 0.00000 -0.00004 -0.00004 2.66382 R23 2.66378 0.00000 0.00000 0.00004 0.00004 2.66382 R24 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10135 -0.00001 0.00000 -0.00007 -0.00007 2.10129 A2 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A3 2.06147 0.00001 0.00000 0.00005 0.00005 2.06151 A4 2.10133 0.00000 0.00000 -0.00004 -0.00004 2.10129 A5 2.06147 0.00001 0.00000 0.00004 0.00004 2.06151 A6 2.10780 0.00000 0.00000 0.00001 0.00001 2.10781 A7 2.10278 0.00000 0.00000 0.00002 0.00002 2.10281 A8 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A9 1.61861 0.00000 0.00000 -0.00008 -0.00008 1.61853 A10 2.02207 0.00000 0.00000 0.00003 0.00003 2.02210 A11 1.70273 0.00000 0.00000 -0.00008 -0.00008 1.70265 A12 1.74183 0.00000 0.00000 0.00003 0.00003 1.74186 A13 2.10276 0.00001 0.00000 0.00005 0.00005 2.10281 A14 2.08912 0.00000 0.00000 -0.00004 -0.00004 2.08908 A15 1.61860 -0.00001 0.00000 -0.00004 -0.00004 1.61856 A16 2.02212 0.00000 0.00000 -0.00004 -0.00004 2.02209 A17 1.70243 0.00001 0.00000 0.00017 0.00017 1.70260 A18 1.74188 0.00000 0.00000 -0.00005 -0.00005 1.74183 A19 1.92423 0.00000 0.00000 -0.00005 -0.00005 1.92417 A20 1.87284 0.00001 0.00000 0.00015 0.00015 1.87298 A21 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A22 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A23 1.92029 0.00001 0.00000 0.00002 0.00002 1.92031 A24 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A25 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A26 1.87316 -0.00001 0.00000 -0.00015 -0.00015 1.87301 A27 1.92418 -0.00001 0.00000 -0.00002 -0.00002 1.92416 A28 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92024 0.00001 0.00000 0.00006 0.00006 1.92031 A30 1.85492 0.00001 0.00000 0.00010 0.00010 1.85502 A31 1.56401 0.00001 0.00000 0.00017 0.00017 1.56418 A32 1.87522 0.00000 0.00000 -0.00001 -0.00001 1.87521 A33 1.73817 0.00000 0.00000 -0.00003 -0.00003 1.73814 A34 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A35 2.10163 0.00000 0.00000 -0.00008 -0.00008 2.10155 A36 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A37 1.87508 0.00001 0.00000 0.00003 0.00003 1.87511 A38 1.56417 0.00000 0.00000 0.00006 0.00006 1.56423 A39 1.73836 -0.00001 0.00000 -0.00017 -0.00017 1.73819 A40 2.19886 -0.00001 0.00000 -0.00005 -0.00005 2.19881 A41 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A42 2.10144 0.00001 0.00000 0.00011 0.00011 2.10155 A43 1.88354 0.00000 0.00000 -0.00003 -0.00003 1.88351 A44 1.90327 0.00000 0.00000 0.00002 0.00002 1.90329 A45 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35356 A46 2.02631 0.00000 0.00000 0.00002 0.00002 2.02632 A47 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A48 2.35352 0.00001 0.00000 0.00005 0.00005 2.35357 A49 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02631 D1 0.00015 0.00000 0.00000 -0.00020 -0.00020 -0.00004 D2 2.97323 0.00000 0.00000 -0.00013 -0.00013 2.97310 D3 -2.97297 0.00000 0.00000 -0.00017 -0.00017 -2.97314 D4 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D5 -0.02362 0.00000 0.00000 0.00021 0.00021 -0.02341 D6 2.71094 0.00000 0.00000 0.00012 0.00012 2.71106 D7 -1.77605 0.00000 0.00000 0.00003 0.00003 -1.77601 D8 2.94885 0.00000 0.00000 0.00018 0.00018 2.94904 D9 -0.59977 0.00000 0.00000 0.00009 0.00009 -0.59968 D10 1.19643 0.00000 0.00000 0.00000 0.00000 1.19643 D11 -2.94915 0.00000 0.00000 0.00011 0.00011 -2.94904 D12 0.59977 0.00000 0.00000 -0.00003 -0.00003 0.59974 D13 -1.19637 0.00000 0.00000 -0.00002 -0.00002 -1.19639 D14 0.02327 0.00000 0.00000 0.00017 0.00017 0.02344 D15 -2.71099 0.00000 0.00000 0.00003 0.00003 -2.71097 D16 1.77606 0.00000 0.00000 0.00004 0.00004 1.77609 D17 -2.73765 0.00000 0.00000 0.00023 0.00023 -2.73742 D18 1.53236 0.00000 0.00000 0.00026 0.00026 1.53263 D19 -0.57417 0.00000 0.00000 0.00021 0.00021 -0.57396 D20 0.79308 0.00000 0.00000 0.00009 0.00009 0.79317 D21 -1.22009 0.00000 0.00000 0.00012 0.00012 -1.21997 D22 2.95656 0.00000 0.00000 0.00007 0.00007 2.95663 D23 -1.01190 0.00000 0.00000 0.00015 0.00015 -1.01175 D24 -3.02508 0.00000 0.00000 0.00018 0.00018 -3.02489 D25 1.15157 0.00000 0.00000 0.00014 0.00014 1.15171 D26 -1.19564 -0.00001 0.00000 0.00019 0.00019 -1.19546 D27 1.03592 -0.00001 0.00000 0.00024 0.00024 1.03616 D28 2.97889 0.00000 0.00000 0.00024 0.00024 2.97913 D29 0.92040 0.00000 0.00000 0.00018 0.00018 0.92059 D30 -3.13122 0.00000 0.00000 0.00024 0.00024 -3.13098 D31 -1.18825 0.00000 0.00000 0.00024 0.00024 -1.18801 D32 2.97977 0.00000 0.00000 0.00020 0.00020 2.97998 D33 -1.07185 0.00000 0.00000 0.00026 0.00026 -1.07159 D34 0.87112 0.00000 0.00000 0.00026 0.00026 0.87138 D35 0.57373 -0.00001 0.00000 0.00007 0.00007 0.57380 D36 -1.53298 0.00000 0.00000 0.00019 0.00019 -1.53280 D37 2.73709 0.00000 0.00000 0.00016 0.00016 2.73725 D38 -2.95674 -0.00001 0.00000 0.00001 0.00001 -2.95673 D39 1.21974 0.00000 0.00000 0.00012 0.00012 1.21986 D40 -0.79338 0.00000 0.00000 0.00009 0.00009 -0.79329 D41 -1.15205 0.00000 0.00000 0.00016 0.00016 -1.15189 D42 3.02442 0.00000 0.00000 0.00028 0.00028 3.02470 D43 1.01131 0.00001 0.00000 0.00025 0.00025 1.01156 D44 -1.03643 0.00001 0.00000 0.00029 0.00029 -1.03614 D45 1.19523 0.00000 0.00000 0.00027 0.00027 1.19550 D46 -2.97945 0.00001 0.00000 0.00037 0.00037 -2.97908 D47 3.13078 0.00000 0.00000 0.00023 0.00023 3.13100 D48 -0.92075 0.00000 0.00000 0.00020 0.00020 -0.92054 D49 1.18775 0.00000 0.00000 0.00031 0.00031 1.18806 D50 1.07141 0.00000 0.00000 0.00023 0.00023 1.07165 D51 -2.98011 0.00000 0.00000 0.00021 0.00021 -2.97990 D52 -0.87161 0.00001 0.00000 0.00032 0.00032 -0.87129 D53 0.00031 0.00000 0.00000 -0.00021 -0.00021 0.00010 D54 2.08889 0.00000 0.00000 -0.00040 -0.00040 2.08849 D55 -2.16519 0.00001 0.00000 -0.00025 -0.00025 -2.16544 D56 2.16593 0.00000 0.00000 -0.00027 -0.00027 2.16566 D57 -2.02867 -0.00001 0.00000 -0.00046 -0.00046 -2.02913 D58 0.00043 0.00000 0.00000 -0.00031 -0.00031 0.00012 D59 -2.08789 0.00000 0.00000 -0.00037 -0.00037 -2.08826 D60 0.00068 -0.00001 0.00000 -0.00055 -0.00055 0.00013 D61 2.02979 0.00000 0.00000 -0.00041 -0.00041 2.02938 D62 0.00029 0.00000 0.00000 -0.00031 -0.00031 -0.00002 D63 -1.79175 0.00000 0.00000 -0.00039 -0.00039 -1.79214 D64 1.85355 -0.00001 0.00000 -0.00050 -0.00050 1.85305 D65 1.79221 0.00001 0.00000 -0.00009 -0.00009 1.79212 D66 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D67 -2.63772 -0.00001 0.00000 -0.00028 -0.00028 -2.63800 D68 -1.85280 0.00000 0.00000 -0.00028 -0.00028 -1.85308 D69 2.63834 -0.00001 0.00000 -0.00036 -0.00036 2.63798 D70 0.00046 -0.00001 0.00000 -0.00047 -0.00047 -0.00001 D71 -1.93982 0.00002 0.00000 0.00055 0.00055 -1.93927 D72 1.20495 0.00000 0.00000 0.00031 0.00031 1.20525 D73 2.68125 0.00001 0.00000 0.00037 0.00037 2.68162 D74 -0.45717 -0.00001 0.00000 0.00013 0.00013 -0.45704 D75 0.00942 0.00001 0.00000 0.00053 0.00053 0.00994 D76 -3.12900 0.00000 0.00000 0.00029 0.00029 -3.12872 D77 1.93896 0.00001 0.00000 0.00023 0.00023 1.93919 D78 -1.20527 0.00000 0.00000 -0.00005 -0.00005 -1.20532 D79 -0.01019 0.00001 0.00000 0.00027 0.00027 -0.00992 D80 3.12876 0.00000 0.00000 -0.00001 -0.00001 3.12875 D81 -2.68184 0.00001 0.00000 0.00022 0.00022 -2.68162 D82 0.45712 0.00000 0.00000 -0.00006 -0.00006 0.45705 D83 -0.01580 -0.00001 0.00000 -0.00036 -0.00036 -0.01615 D84 3.12329 0.00000 0.00000 -0.00017 -0.00017 3.12313 D85 0.01608 0.00000 0.00000 0.00006 0.00006 0.01615 D86 -3.12343 0.00001 0.00000 0.00028 0.00028 -3.12314 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-4.334867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4897 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4883 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4097 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3986 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7671 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.1134 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3971 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1137 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7678 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.4807 -DE/DX = 0.0 ! ! A8 A(3,5,9) 119.6938 -DE/DX = 0.0 ! ! A9 A(3,5,15) 92.7396 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8558 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5592 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.7994 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.4793 -DE/DX = 0.0 ! ! A14 A(1,7,12) 119.6975 -DE/DX = 0.0 ! ! A15 A(1,7,17) 92.739 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8592 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5421 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8022 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.2502 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3057 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5175 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2892 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0243 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1588 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5156 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.324 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2475 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1575 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0218 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2791 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.6109 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.4424 -DE/DX = 0.0 ! ! A33 A(5,15,22) 99.5897 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9815 -DE/DX = 0.0 ! ! A35 A(16,15,22) 120.4148 -DE/DX = 0.0 ! ! A36 A(17,15,22) 106.9861 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.4339 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.6203 -DE/DX = 0.0 ! ! A39 A(7,17,23) 99.6008 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9853 -DE/DX = 0.0 ! ! A41 A(15,17,23) 106.987 -DE/DX = 0.0 ! ! A42 A(18,17,23) 120.4034 -DE/DX = 0.0 ! ! A43 A(22,19,23) 107.919 -DE/DX = 0.0 ! ! A44 A(15,22,19) 109.0496 -DE/DX = 0.0 ! ! A45 A(15,22,20) 134.8512 -DE/DX = 0.0 ! ! A46 A(19,22,20) 116.099 -DE/DX = 0.0 ! ! A47 A(17,23,19) 109.0499 -DE/DX = 0.0 ! ! A48 A(17,23,21) 134.8468 -DE/DX = 0.0 ! ! A49 A(19,23,21) 116.1032 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0088 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3535 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3385 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.3534 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) 155.3252 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) -101.7601 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 168.9568 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) -34.3645 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) 68.5502 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -168.974 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 34.3643 -DE/DX = 0.0 ! ! D13 D(1,3,5,15) -68.5468 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.3333 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -155.3284 -DE/DX = 0.0 ! ! D16 D(4,3,5,15) 101.7605 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) -156.8557 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) 87.798 -DE/DX = 0.0 ! ! D19 D(3,5,9,12) -32.8976 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.4401 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.9062 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.3982 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -57.9778 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -173.3242 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.9802 -DE/DX = 0.0 ! ! D26 D(3,5,15,16) -68.5052 -DE/DX = 0.0 ! ! D27 D(3,5,15,17) 59.3538 -DE/DX = 0.0 ! ! D28 D(3,5,15,22) 170.6779 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.7352 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.4058 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) -68.0816 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7283 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.4126 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) 49.9115 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 32.8721 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) -87.8335 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) 156.8234 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.4087 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.8858 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4573 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -66.0078 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 173.2866 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 57.9435 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -59.3831 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 68.4817 -DE/DX = 0.0 ! ! D46 D(1,7,17,23) -170.7101 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.3803 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7549 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 68.0533 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.3875 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.7477 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) -49.9396 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.018 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6847 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.056 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0988 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2345 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0248 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6275 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0392 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2985 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0169 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -102.6598 -DE/DX = 0.0 ! ! D64 D(5,15,17,23) 106.2006 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 102.6862 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0095 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -151.1301 -DE/DX = 0.0 ! ! D68 D(22,15,17,7) -106.1574 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 151.1658 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) 0.0263 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) -111.1433 -DE/DX = 0.0 ! ! D72 D(5,15,22,20) 69.0384 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) 153.6242 -DE/DX = 0.0 ! ! D74 D(16,15,22,20) -26.1941 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) 0.5396 -DE/DX = 0.0 ! ! D76 D(17,15,22,20) -179.2787 -DE/DX = 0.0 ! ! D77 D(7,17,23,19) 111.0943 -DE/DX = 0.0 ! ! D78 D(7,17,23,21) -69.0568 -DE/DX = 0.0 ! ! D79 D(15,17,23,19) -0.5841 -DE/DX = 0.0 ! ! D80 D(15,17,23,21) 179.2648 -DE/DX = 0.0 ! ! D81 D(18,17,23,19) -153.658 -DE/DX = 0.0 ! ! D82 D(18,17,23,21) 26.1909 -DE/DX = 0.0 ! ! D83 D(23,19,22,15) -0.9051 -DE/DX = 0.0 ! ! D84 D(23,19,22,20) 178.9515 -DE/DX = 0.0 ! ! D85 D(22,19,23,17) 0.9215 -DE/DX = 0.0 ! ! D86 D(22,19,23,21) -178.9591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552556 0.517449 0.008843 2 1 0 -2.158756 1.073259 -0.720864 3 6 0 -1.551933 -0.879323 0.009368 4 1 0 -2.157531 -1.436197 -0.720023 5 6 0 -0.618370 -1.535680 0.810627 6 1 0 -0.458745 -2.621502 0.708203 7 6 0 -0.619490 1.175236 0.809513 8 1 0 -0.460658 2.261076 0.706046 9 6 0 -0.218485 -0.940551 2.116468 10 1 0 0.791257 -1.325039 2.426317 11 1 0 -0.948306 -1.309991 2.890509 12 6 0 -0.218876 0.581507 2.115793 13 1 0 -0.948355 0.951231 2.890002 14 1 0 0.790812 0.966740 2.424865 15 6 0 1.048444 -0.884924 -0.417805 16 1 0 0.693334 -1.527512 -1.226940 17 6 0 1.047677 0.525163 -0.418643 18 1 0 0.691747 1.166471 -1.228456 19 8 0 2.828723 -0.178049 0.961470 20 8 0 2.638741 -2.397062 0.786822 21 8 0 2.636928 2.040538 0.783225 22 6 0 2.178632 -1.318570 0.447933 23 6 0 2.177788 0.961092 0.446058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396772 2.171186 0.000000 4 H 2.171169 2.509457 1.099486 0.000000 5 C 2.393930 3.394823 1.394403 2.172971 0.000000 6 H 3.396843 4.310862 2.172238 2.516078 1.102261 7 C 1.394406 2.172969 2.393928 3.394795 2.710917 8 H 2.172227 2.516052 3.396814 4.310787 3.801470 9 C 2.889221 3.983785 2.494334 3.471491 1.489734 10 H 3.838281 4.935499 3.395709 4.313602 2.154500 11 H 3.465351 4.493004 2.975032 3.809737 2.117948 12 C 2.494402 3.471538 2.889306 3.983888 2.519035 13 H 2.975617 3.810290 3.466018 4.493795 3.258438 14 H 3.395644 4.313573 3.838102 4.935297 3.294490 15 C 2.985612 3.769941 2.635235 3.267034 2.170437 16 H 3.279184 3.892883 2.643828 2.897022 2.423286 17 C 2.635150 3.266950 2.985589 3.769764 2.921283 18 H 2.643679 2.896845 3.278960 3.892399 3.629861 19 O 4.537271 5.410266 4.537447 5.410461 3.707879 20 O 5.163972 6.110011 4.524347 5.118405 3.369172 21 O 4.524516 5.118252 5.164397 6.110179 4.836016 22 C 4.181571 5.089192 3.781850 4.492246 2.828764 23 C 3.781990 4.492205 4.181943 5.089375 3.766335 6 7 8 9 10 6 H 0.000000 7 C 3.801489 0.000000 8 H 4.882579 1.102262 0.000000 9 C 2.206022 2.519026 3.506901 0.000000 10 H 2.489024 3.294789 4.169753 1.124017 0.000000 11 H 2.592719 3.258070 4.214523 1.126173 1.800494 12 C 3.506867 1.489756 2.206082 1.522058 2.179842 13 H 4.214782 2.118198 2.592915 2.170232 2.902181 14 H 4.169389 2.154480 2.489141 2.179805 2.291779 15 C 2.560316 2.921056 3.665752 2.833857 2.889442 16 H 2.503773 3.629806 4.406987 3.514871 3.660174 17 C 3.666141 2.170347 2.559960 3.190341 3.403351 18 H 4.407156 2.423373 2.503696 4.056672 4.424352 19 O 4.103908 3.707377 4.102999 3.346775 2.759100 20 O 3.106602 4.835070 5.595628 3.471761 2.692653 21 O 5.596735 3.369525 3.106386 4.337950 4.175328 22 C 2.953156 3.765541 4.454923 2.945009 2.416372 23 C 4.455896 2.828908 2.952787 3.485490 3.327204 11 12 13 14 15 11 H 0.000000 12 C 2.170258 0.000000 13 H 2.261222 1.126159 0.000000 14 H 2.902561 1.124011 1.800359 0.000000 15 C 3.887497 3.189927 4.277879 3.402324 0.000000 16 H 4.437983 4.056347 5.078240 4.423402 1.092576 17 C 4.278111 2.833849 3.887520 2.889033 1.410087 18 H 5.078240 3.515028 4.438238 3.660118 2.234414 19 O 4.389583 3.346229 4.388716 2.757744 2.360396 20 O 4.298154 4.336360 5.338698 4.172912 2.503345 21 O 5.340468 3.472769 4.298762 2.693728 3.538938 22 C 3.967870 3.484264 4.570968 3.325199 1.488247 23 C 4.572267 2.945522 3.968089 2.416488 2.330119 16 17 18 19 20 16 H 0.000000 17 C 2.234363 0.000000 18 H 2.693984 1.092593 0.000000 19 O 3.342167 2.360370 3.342182 0.000000 20 O 2.931888 3.538931 4.533310 2.233968 0.000000 21 O 4.533134 2.503312 2.931652 2.233984 4.437602 22 C 2.248326 2.330100 3.346123 1.409655 1.220529 23 C 3.345995 1.488252 2.248221 1.409613 3.406728 21 22 23 21 O 0.000000 22 C 3.406767 0.000000 23 C 1.220530 2.279663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306405 0.699609 -0.663187 2 1 0 -2.914590 1.256620 -1.390322 3 6 0 -2.307055 -0.697163 -0.663902 4 1 0 -2.915654 -1.252836 -1.391711 5 6 0 -1.371356 -1.355083 0.133574 6 1 0 -1.213075 -2.440958 0.029641 7 6 0 -1.370004 1.355833 0.134868 8 1 0 -1.210534 2.441620 0.031821 9 6 0 -0.966462 -0.761480 1.438567 10 1 0 0.043981 -1.147162 1.744617 11 1 0 -1.693968 -1.130944 2.214773 12 6 0 -0.965466 0.760578 1.439242 13 1 0 -1.691953 1.130277 2.216270 14 1 0 0.045625 1.144616 1.745199 15 6 0 0.291838 -0.704751 -1.099977 16 1 0 -0.066625 -1.346295 -1.908462 17 6 0 0.292357 0.705336 -1.099563 18 1 0 -0.065756 1.347688 -1.907584 19 8 0 2.077471 -0.000725 0.273824 20 8 0 1.884866 -2.219408 0.097859 21 8 0 1.887094 2.218193 0.098203 22 6 0 1.424586 -1.140197 -0.238497 23 6 0 1.425818 1.139466 -0.238347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200919 0.8807887 0.6753699 ********************************************************************** 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 -- -1.55554 -1.45667 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97163 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 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 4.148965 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148970 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080744 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861895 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.080726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892499 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897109 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151498 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892528 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205175 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829367 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205179 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829384 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263246 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263250 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677288 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677304 Mulliken charges: 1 1 C -0.148965 2 H 0.140082 3 C -0.148970 4 H 0.140079 5 C -0.080744 6 H 0.138105 7 C -0.080726 8 H 0.138107 9 C -0.151512 10 H 0.107501 11 H 0.102891 12 C -0.151498 13 H 0.102906 14 H 0.107472 15 C -0.205175 16 H 0.170633 17 C -0.205179 18 H 0.170616 19 O -0.264536 20 O -0.263246 21 O -0.263250 22 C 0.322712 23 C 0.322696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008882 3 C -0.008890 5 C 0.057361 7 C 0.057381 9 C 0.058880 12 C 0.058880 15 C -0.034542 17 C -0.034563 19 O -0.264536 20 O -0.263246 21 O -0.263250 22 C 0.322712 23 C 0.322696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= 0.0019 Z= -1.7787 Tot= 5.5638 N-N= 4.705547117764D+02 E-N=-8.432611861643D+02 KE=-4.715031577101D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RAM1|ZDO|C10H10O3|NK2413|21-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-1.5525562441,0.517449029,0.0088432985|H,-2.1587563703 ,1.0732588758,-0.7208636302|C,-1.5519325184,-0.8793230387,0.0093683557 |H,-2.1575310384,-1.4361973307,-0.7200229373|C,-0.6183696432,-1.535680 4656,0.8106272002|H,-0.4587452338,-2.6215022841,0.7082026166|C,-0.6194 898402,1.1752356946,0.8095131682|H,-0.4606575376,2.2610760774,0.706045 7623|C,-0.2184845019,-0.9405512799,2.1164683785|H,0.7912566542,-1.3250 386305,2.4263168765|H,-0.9483058844,-1.309991351,2.8905094536|C,-0.218 8762245,0.5815070156,2.1157928082|H,-0.9483551122,0.9512310202,2.89000 15186|H,0.7908118497,0.9667402642,2.4248654291|C,1.0484436067,-0.88492 36058,-0.4178049819|H,0.6933338421,-1.5275120465,-1.2269402989|C,1.047 6768991,0.5251627714,-0.418643293|H,0.6917470254,1.1664709966,-1.22845 63879|O,2.8287233881,-0.1780491651,0.961470458|O,2.6387413798,-2.39706 23095,0.7868220975|O,2.6369281934,2.0405379431,0.7832249507|C,2.178632 4366,-1.3185701624,0.4479332511|C,2.177788454,0.9610919218,0.446058435 6||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=9.209e-009|RM SF=1.744e-005|Dipole=-2.0716676,-0.0017631,-0.7069004|PG=C01 [X(C10H10 O3)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:00:55 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5525562441,0.517449029,0.0088432985 H,0,-2.1587563703,1.0732588758,-0.7208636302 C,0,-1.5519325184,-0.8793230387,0.0093683557 H,0,-2.1575310384,-1.4361973307,-0.7200229373 C,0,-0.6183696432,-1.5356804656,0.8106272002 H,0,-0.4587452338,-2.6215022841,0.7082026166 C,0,-0.6194898402,1.1752356946,0.8095131682 H,0,-0.4606575376,2.2610760774,0.7060457623 C,0,-0.2184845019,-0.9405512799,2.1164683785 H,0,0.7912566542,-1.3250386305,2.4263168765 H,0,-0.9483058844,-1.309991351,2.8905094536 C,0,-0.2188762245,0.5815070156,2.1157928082 H,0,-0.9483551122,0.9512310202,2.8900015186 H,0,0.7908118497,0.9667402642,2.4248654291 C,0,1.0484436067,-0.8849236058,-0.4178049819 H,0,0.6933338421,-1.5275120465,-1.2269402989 C,0,1.0476768991,0.5251627714,-0.418643293 H,0,0.6917470254,1.1664709966,-1.2284563879 O,0,2.8287233881,-0.1780491651,0.961470458 O,0,2.6387413798,-2.3970623095,0.7868220975 O,0,2.6369281934,2.0405379431,0.7832249507 C,0,2.1786324366,-1.3185701624,0.4479332511 C,0,2.177788454,0.9610919218,0.4460584356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4897 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,23) 1.4883 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4097 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3986 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7671 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.1134 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3971 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.1137 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7678 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.4807 calculate D2E/DX2 analytically ! ! A8 A(3,5,9) 119.6938 calculate D2E/DX2 analytically ! ! A9 A(3,5,15) 92.7396 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 115.8558 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 97.5592 calculate D2E/DX2 analytically ! ! A12 A(9,5,15) 99.7994 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.4793 calculate D2E/DX2 analytically ! ! A14 A(1,7,12) 119.6975 calculate D2E/DX2 analytically ! ! A15 A(1,7,17) 92.739 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 115.8592 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 97.5421 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 99.8022 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.2502 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.3057 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5175 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2892 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0243 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1588 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5156 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.324 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.2475 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1575 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0218 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2791 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 89.6109 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 107.4424 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 99.5897 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9815 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 120.4148 calculate D2E/DX2 analytically ! ! A36 A(17,15,22) 106.9861 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 107.4339 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 89.6203 calculate D2E/DX2 analytically ! ! A39 A(7,17,23) 99.6008 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9853 calculate D2E/DX2 analytically ! ! A41 A(15,17,23) 106.987 calculate D2E/DX2 analytically ! ! A42 A(18,17,23) 120.4034 calculate D2E/DX2 analytically ! ! A43 A(22,19,23) 107.919 calculate D2E/DX2 analytically ! ! A44 A(15,22,19) 109.0496 calculate D2E/DX2 analytically ! ! A45 A(15,22,20) 134.8512 calculate D2E/DX2 analytically ! ! A46 A(19,22,20) 116.099 calculate D2E/DX2 analytically ! ! A47 A(17,23,19) 109.0499 calculate D2E/DX2 analytically ! ! A48 A(17,23,21) 134.8468 calculate D2E/DX2 analytically ! ! A49 A(19,23,21) 116.1032 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0088 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.3535 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -170.3385 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.0061 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.3534 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,12) 155.3252 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,17) -101.7601 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 168.9568 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,12) -34.3645 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,17) 68.5502 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -168.974 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,9) 34.3643 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,15) -68.5468 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 1.3333 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,9) -155.3284 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,15) 101.7605 calculate D2E/DX2 analytically ! ! D17 D(3,5,9,10) -156.8557 calculate D2E/DX2 analytically ! ! D18 D(3,5,9,11) 87.798 calculate D2E/DX2 analytically ! ! D19 D(3,5,9,12) -32.8976 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 45.4401 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.9062 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.3982 calculate D2E/DX2 analytically ! ! D23 D(15,5,9,10) -57.9778 calculate D2E/DX2 analytically ! ! D24 D(15,5,9,11) -173.3242 calculate D2E/DX2 analytically ! ! D25 D(15,5,9,12) 65.9802 calculate D2E/DX2 analytically ! ! D26 D(3,5,15,16) -68.5052 calculate D2E/DX2 analytically ! ! D27 D(3,5,15,17) 59.3538 calculate D2E/DX2 analytically ! ! D28 D(3,5,15,22) 170.6779 calculate D2E/DX2 analytically ! ! D29 D(6,5,15,16) 52.7352 calculate D2E/DX2 analytically ! ! D30 D(6,5,15,17) -179.4058 calculate D2E/DX2 analytically ! ! D31 D(6,5,15,22) -68.0816 calculate D2E/DX2 analytically ! ! D32 D(9,5,15,16) 170.7283 calculate D2E/DX2 analytically ! ! D33 D(9,5,15,17) -61.4126 calculate D2E/DX2 analytically ! ! D34 D(9,5,15,22) 49.9115 calculate D2E/DX2 analytically ! ! D35 D(1,7,12,9) 32.8721 calculate D2E/DX2 analytically ! ! D36 D(1,7,12,13) -87.8335 calculate D2E/DX2 analytically ! ! D37 D(1,7,12,14) 156.8234 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.4087 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.8858 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.4573 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -66.0078 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 173.2866 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 57.9435 calculate D2E/DX2 analytically ! ! D44 D(1,7,17,15) -59.3831 calculate D2E/DX2 analytically ! ! D45 D(1,7,17,18) 68.4817 calculate D2E/DX2 analytically ! ! D46 D(1,7,17,23) -170.7101 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 179.3803 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -52.7549 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 68.0533 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,15) 61.3875 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,18) -170.7477 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,23) -49.9396 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) 0.018 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.6847 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -124.056 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 124.0988 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.2345 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0248 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.6275 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0392 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.2985 calculate D2E/DX2 analytically ! ! D62 D(5,15,17,7) 0.0169 calculate D2E/DX2 analytically ! ! D63 D(5,15,17,18) -102.6598 calculate D2E/DX2 analytically ! ! D64 D(5,15,17,23) 106.2006 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 102.6862 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0095 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,23) -151.1301 calculate D2E/DX2 analytically ! ! D68 D(22,15,17,7) -106.1574 calculate D2E/DX2 analytically ! ! D69 D(22,15,17,18) 151.1658 calculate D2E/DX2 analytically ! ! D70 D(22,15,17,23) 0.0263 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,19) -111.1433 calculate D2E/DX2 analytically ! ! D72 D(5,15,22,20) 69.0384 calculate D2E/DX2 analytically ! ! D73 D(16,15,22,19) 153.6242 calculate D2E/DX2 analytically ! ! D74 D(16,15,22,20) -26.1941 calculate D2E/DX2 analytically ! ! D75 D(17,15,22,19) 0.5396 calculate D2E/DX2 analytically ! ! D76 D(17,15,22,20) -179.2787 calculate D2E/DX2 analytically ! ! D77 D(7,17,23,19) 111.0943 calculate D2E/DX2 analytically ! ! D78 D(7,17,23,21) -69.0568 calculate D2E/DX2 analytically ! ! D79 D(15,17,23,19) -0.5841 calculate D2E/DX2 analytically ! ! D80 D(15,17,23,21) 179.2648 calculate D2E/DX2 analytically ! ! D81 D(18,17,23,19) -153.658 calculate D2E/DX2 analytically ! ! D82 D(18,17,23,21) 26.1909 calculate D2E/DX2 analytically ! ! D83 D(23,19,22,15) -0.9051 calculate D2E/DX2 analytically ! ! D84 D(23,19,22,20) 178.9515 calculate D2E/DX2 analytically ! ! D85 D(22,19,23,17) 0.9215 calculate D2E/DX2 analytically ! ! D86 D(22,19,23,21) -178.9591 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 -1.552556 0.517449 0.008843 2 1 0 -2.158756 1.073259 -0.720864 3 6 0 -1.551933 -0.879323 0.009368 4 1 0 -2.157531 -1.436197 -0.720023 5 6 0 -0.618370 -1.535680 0.810627 6 1 0 -0.458745 -2.621502 0.708203 7 6 0 -0.619490 1.175236 0.809513 8 1 0 -0.460658 2.261076 0.706046 9 6 0 -0.218485 -0.940551 2.116468 10 1 0 0.791257 -1.325039 2.426317 11 1 0 -0.948306 -1.309991 2.890509 12 6 0 -0.218876 0.581507 2.115793 13 1 0 -0.948355 0.951231 2.890002 14 1 0 0.790812 0.966740 2.424865 15 6 0 1.048444 -0.884924 -0.417805 16 1 0 0.693334 -1.527512 -1.226940 17 6 0 1.047677 0.525163 -0.418643 18 1 0 0.691747 1.166471 -1.228456 19 8 0 2.828723 -0.178049 0.961470 20 8 0 2.638741 -2.397062 0.786822 21 8 0 2.636928 2.040538 0.783225 22 6 0 2.178632 -1.318570 0.447933 23 6 0 2.177788 0.961092 0.446058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099489 0.000000 3 C 1.396772 2.171186 0.000000 4 H 2.171169 2.509457 1.099486 0.000000 5 C 2.393930 3.394823 1.394403 2.172971 0.000000 6 H 3.396843 4.310862 2.172238 2.516078 1.102261 7 C 1.394406 2.172969 2.393928 3.394795 2.710917 8 H 2.172227 2.516052 3.396814 4.310787 3.801470 9 C 2.889221 3.983785 2.494334 3.471491 1.489734 10 H 3.838281 4.935499 3.395709 4.313602 2.154500 11 H 3.465351 4.493004 2.975032 3.809737 2.117948 12 C 2.494402 3.471538 2.889306 3.983888 2.519035 13 H 2.975617 3.810290 3.466018 4.493795 3.258438 14 H 3.395644 4.313573 3.838102 4.935297 3.294490 15 C 2.985612 3.769941 2.635235 3.267034 2.170437 16 H 3.279184 3.892883 2.643828 2.897022 2.423286 17 C 2.635150 3.266950 2.985589 3.769764 2.921283 18 H 2.643679 2.896845 3.278960 3.892399 3.629861 19 O 4.537271 5.410266 4.537447 5.410461 3.707879 20 O 5.163972 6.110011 4.524347 5.118405 3.369172 21 O 4.524516 5.118252 5.164397 6.110179 4.836016 22 C 4.181571 5.089192 3.781850 4.492246 2.828764 23 C 3.781990 4.492205 4.181943 5.089375 3.766335 6 7 8 9 10 6 H 0.000000 7 C 3.801489 0.000000 8 H 4.882579 1.102262 0.000000 9 C 2.206022 2.519026 3.506901 0.000000 10 H 2.489024 3.294789 4.169753 1.124017 0.000000 11 H 2.592719 3.258070 4.214523 1.126173 1.800494 12 C 3.506867 1.489756 2.206082 1.522058 2.179842 13 H 4.214782 2.118198 2.592915 2.170232 2.902181 14 H 4.169389 2.154480 2.489141 2.179805 2.291779 15 C 2.560316 2.921056 3.665752 2.833857 2.889442 16 H 2.503773 3.629806 4.406987 3.514871 3.660174 17 C 3.666141 2.170347 2.559960 3.190341 3.403351 18 H 4.407156 2.423373 2.503696 4.056672 4.424352 19 O 4.103908 3.707377 4.102999 3.346775 2.759100 20 O 3.106602 4.835070 5.595628 3.471761 2.692653 21 O 5.596735 3.369525 3.106386 4.337950 4.175328 22 C 2.953156 3.765541 4.454923 2.945009 2.416372 23 C 4.455896 2.828908 2.952787 3.485490 3.327204 11 12 13 14 15 11 H 0.000000 12 C 2.170258 0.000000 13 H 2.261222 1.126159 0.000000 14 H 2.902561 1.124011 1.800359 0.000000 15 C 3.887497 3.189927 4.277879 3.402324 0.000000 16 H 4.437983 4.056347 5.078240 4.423402 1.092576 17 C 4.278111 2.833849 3.887520 2.889033 1.410087 18 H 5.078240 3.515028 4.438238 3.660118 2.234414 19 O 4.389583 3.346229 4.388716 2.757744 2.360396 20 O 4.298154 4.336360 5.338698 4.172912 2.503345 21 O 5.340468 3.472769 4.298762 2.693728 3.538938 22 C 3.967870 3.484264 4.570968 3.325199 1.488247 23 C 4.572267 2.945522 3.968089 2.416488 2.330119 16 17 18 19 20 16 H 0.000000 17 C 2.234363 0.000000 18 H 2.693984 1.092593 0.000000 19 O 3.342167 2.360370 3.342182 0.000000 20 O 2.931888 3.538931 4.533310 2.233968 0.000000 21 O 4.533134 2.503312 2.931652 2.233984 4.437602 22 C 2.248326 2.330100 3.346123 1.409655 1.220529 23 C 3.345995 1.488252 2.248221 1.409613 3.406728 21 22 23 21 O 0.000000 22 C 3.406767 0.000000 23 C 1.220530 2.279663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306405 0.699609 -0.663187 2 1 0 -2.914590 1.256620 -1.390322 3 6 0 -2.307055 -0.697163 -0.663902 4 1 0 -2.915654 -1.252836 -1.391711 5 6 0 -1.371356 -1.355083 0.133574 6 1 0 -1.213075 -2.440958 0.029641 7 6 0 -1.370004 1.355833 0.134868 8 1 0 -1.210534 2.441620 0.031821 9 6 0 -0.966462 -0.761480 1.438567 10 1 0 0.043981 -1.147162 1.744617 11 1 0 -1.693968 -1.130944 2.214773 12 6 0 -0.965466 0.760578 1.439242 13 1 0 -1.691953 1.130277 2.216270 14 1 0 0.045625 1.144616 1.745199 15 6 0 0.291838 -0.704751 -1.099977 16 1 0 -0.066625 -1.346295 -1.908462 17 6 0 0.292357 0.705336 -1.099563 18 1 0 -0.065756 1.347688 -1.907584 19 8 0 2.077471 -0.000725 0.273824 20 8 0 1.884866 -2.219408 0.097859 21 8 0 1.887094 2.218193 0.098203 22 6 0 1.424586 -1.140197 -0.238497 23 6 0 1.425818 1.139466 -0.238347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200919 0.8807887 0.6753699 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5547117764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\DIELS_ALDER_TS_MALEIC_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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. SCF Done: E(RAM1) = -0.504198046119E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.78D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.58D-09 Max=1.36D-08 NDo= 72 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 F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55554 -1.45667 -1.44458 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97163 -0.89234 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54277 -0.52982 -0.52326 Alpha occ. eigenvalues -- -0.48018 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06701 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16388 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 4.148965 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859918 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148970 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080744 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861895 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 4.080726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861893 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892499 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897109 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151498 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892528 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205175 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829367 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205179 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829384 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264536 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263246 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263250 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677288 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 3.677304 Mulliken charges: 1 1 C -0.148965 2 H 0.140082 3 C -0.148970 4 H 0.140079 5 C -0.080744 6 H 0.138105 7 C -0.080726 8 H 0.138107 9 C -0.151512 10 H 0.107501 11 H 0.102891 12 C -0.151498 13 H 0.102906 14 H 0.107472 15 C -0.205175 16 H 0.170633 17 C -0.205179 18 H 0.170616 19 O -0.264536 20 O -0.263246 21 O -0.263250 22 C 0.322712 23 C 0.322696 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008882 3 C -0.008890 5 C 0.057361 7 C 0.057381 9 C 0.058880 12 C 0.058880 15 C -0.034542 17 C -0.034563 19 O -0.264536 20 O -0.263246 21 O -0.263250 22 C 0.322712 23 C 0.322696 APT charges: 1 1 C -0.157039 2 H 0.140664 3 C -0.157085 4 H 0.140657 5 C -0.119429 6 H 0.098350 7 C -0.119507 8 H 0.098357 9 C -0.063181 10 H 0.057117 11 H 0.058128 12 C -0.063160 13 H 0.058152 14 H 0.057089 15 C -0.136082 16 H 0.094447 17 C -0.136026 18 H 0.094438 19 O -0.819656 20 O -0.718139 21 O -0.718192 22 C 1.155012 23 C 1.155065 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016375 3 C -0.016429 5 C -0.021079 7 C -0.021150 9 C 0.052064 12 C 0.052082 15 C -0.041634 17 C -0.041588 19 O -0.819656 20 O -0.718139 21 O -0.718192 22 C 1.155012 23 C 1.155065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2718 Y= 0.0019 Z= -1.7787 Tot= 5.5638 N-N= 4.705547117764D+02 E-N=-8.432611861725D+02 KE=-4.715031577067D+01 Exact polarizability: 112.814 0.011 122.737 7.072 0.007 70.262 Approx polarizability: 87.617 0.016 117.865 8.109 0.010 51.674 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 --- -812.2457 -0.9234 -0.6371 -0.0047 0.3652 2.1598 Low frequencies --- 3.2532 60.8758 123.8741 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3364972 16.5287391 8.9834458 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 -- -812.2457 60.8758 123.8741 Red. masses -- 7.0429 4.4892 7.1637 Frc consts -- 2.7376 0.0098 0.0648 IR Inten -- 96.9124 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 5 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 6 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 7 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 15 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 17 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 18 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 23 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 4 5 6 A A A Frequencies -- 139.2104 167.4952 218.8916 Red. masses -- 8.3652 14.3975 4.4275 Frc consts -- 0.0955 0.2380 0.1250 IR Inten -- 4.1529 0.3660 0.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 3 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 4 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 7 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 14 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 18 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 22 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 23 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 7 8 9 A A A Frequencies -- 234.7317 257.7377 359.4309 Red. masses -- 3.8323 1.9120 3.0030 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3443 0.1320 2.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 2 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 3 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 5 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 6 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 7 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.23 0.01 0.05 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 14 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 15 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 21 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 22 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 23 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.06 10 11 12 A A A Frequencies -- 390.6144 446.5979 500.8501 Red. masses -- 11.0348 7.0467 2.1240 Frc consts -- 0.9920 0.8281 0.3139 IR Inten -- 19.5858 0.0300 0.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 1 0.15 0.00 -0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 4 1 0.15 0.00 -0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 5 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 6 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 7 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 8 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 9 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 10 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 11 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 12 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 13 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 14 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 15 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 16 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 17 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 18 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 19 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 21 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 22 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 23 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 13 14 15 A A A Frequencies -- 554.9068 581.9326 601.5221 Red. masses -- 6.2297 5.5740 5.5632 Frc consts -- 1.1302 1.1121 1.1860 IR Inten -- 17.4527 0.4691 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 2 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 4 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 5 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 6 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 7 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 13 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 14 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 15 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 0.04 -0.01 -0.04 16 1 0.35 -0.34 0.10 0.04 -0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 -0.14 -0.01 -0.05 -0.01 0.02 0.04 0.01 -0.04 18 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 0.03 0.00 -0.04 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 0.07 20 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 -0.02 -0.01 0.02 21 8 0.18 -0.10 0.10 0.02 -0.02 0.00 -0.02 0.01 0.02 22 6 0.23 0.13 0.06 0.07 0.01 -0.03 0.09 0.00 -0.09 23 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 0.09 0.00 -0.09 16 17 18 A A A Frequencies -- 674.2626 698.0795 734.5381 Red. masses -- 6.7832 12.1767 6.0684 Frc consts -- 1.8170 3.4961 1.9291 IR Inten -- 9.2700 0.8700 4.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.01 2 1 -0.07 -0.06 0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 3 6 0.05 0.01 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 0.06 0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 5 6 -0.02 -0.13 0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 6 1 -0.23 -0.17 0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 7 6 -0.02 0.13 0.02 0.01 0.02 0.00 -0.04 0.00 0.02 8 1 -0.23 0.17 0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 9 6 -0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 10 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 1 0.05 -0.02 0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 12 6 -0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 13 1 0.05 0.02 0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 14 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 -0.05 -0.03 0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 16 1 -0.29 0.08 0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 17 6 -0.05 0.03 0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 18 1 -0.29 -0.08 0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 19 8 -0.13 0.00 0.16 0.31 0.00 0.27 0.00 0.03 0.00 20 8 -0.05 -0.05 0.08 -0.13 0.38 -0.07 -0.09 0.11 0.02 21 8 -0.05 0.05 0.08 -0.13 -0.38 -0.07 0.09 0.11 -0.02 22 6 0.27 -0.03 -0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 23 6 0.27 0.03 -0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 19 20 21 A A A Frequencies -- 771.5614 802.3908 819.7530 Red. masses -- 5.8265 1.1456 1.2142 Frc consts -- 2.0436 0.4346 0.4807 IR Inten -- 7.5651 72.0986 0.3852 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.05 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 6 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 7 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 14 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 16 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 17 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 18 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 23 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 877.6131 891.9811 971.1133 Red. masses -- 1.5093 1.1531 1.4854 Frc consts -- 0.6849 0.5406 0.8253 IR Inten -- 1.2850 13.6273 1.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 7 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 14 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 16 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 18 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 23 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 25 26 27 A A A Frequencies -- 976.7966 984.8656 996.8821 Red. masses -- 1.3220 1.4599 2.0540 Frc consts -- 0.7432 0.8343 1.2026 IR Inten -- 0.0546 2.7273 0.1061 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 3 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 4 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 7 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 14 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 15 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 16 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 18 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 23 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 28 29 30 A A A Frequencies -- 1059.1235 1063.9113 1068.9472 Red. masses -- 1.6382 2.0732 2.1183 Frc consts -- 1.0827 1.3826 1.4261 IR Inten -- 0.0552 1.9113 19.0273 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 2 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 3 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 5 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 6 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 7 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 11 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 14 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 15 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 16 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 17 6 0.00 0.00 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 18 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 20 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 21 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 22 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 23 6 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 31 32 33 A A A Frequencies -- 1095.9753 1099.4899 1101.8559 Red. masses -- 1.1792 5.0287 1.6993 Frc consts -- 0.8345 3.5817 1.2155 IR Inten -- 3.1605 2.9062 9.3751 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 1 0.01 0.00 -0.01 0.01 -0.02 -0.02 0.15 0.36 0.20 3 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 1 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.08 -0.15 -0.11 -0.02 7 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.08 0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 10 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 13 1 -0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 14 1 0.02 -0.03 0.03 0.01 0.00 0.00 -0.07 0.26 -0.12 15 6 0.05 0.03 0.04 0.23 0.01 0.19 0.03 0.02 -0.01 16 1 -0.32 0.56 -0.22 0.36 -0.23 0.33 -0.11 -0.09 0.14 17 6 0.05 -0.03 0.03 0.23 -0.01 0.19 -0.04 0.02 0.01 18 1 -0.32 -0.56 -0.22 0.37 0.23 0.33 0.11 -0.09 -0.14 19 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 8 -0.01 0.03 -0.01 -0.06 0.12 -0.04 0.00 0.01 0.00 21 8 -0.01 -0.03 -0.01 -0.06 -0.12 -0.04 0.00 0.01 0.00 22 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 23 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6104 1167.4944 1182.3675 Red. masses -- 1.1602 1.1565 1.2246 Frc consts -- 0.9208 0.9287 1.0087 IR Inten -- 1.3485 3.2342 0.6761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 2 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 3 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 5 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.06 -0.38 7 6 -0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 8 1 0.12 0.02 0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 9 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 10 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 11 1 -0.09 -0.38 -0.29 0.02 0.51 0.18 -0.05 -0.10 -0.12 12 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 13 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 14 1 0.09 -0.35 0.30 0.07 -0.41 0.07 0.02 -0.08 -0.01 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.09 -0.03 -0.01 -0.03 0.00 0.01 0.08 -0.03 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1198.6994 1203.0855 1208.2558 Red. masses -- 1.4815 1.5020 2.0207 Frc consts -- 1.2542 1.2809 1.7381 IR Inten -- 92.6279 0.8610 162.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 3 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 4 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.02 0.42 7 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 9 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 12 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 13 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 14 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 15 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 16 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 17 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 18 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 19 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 23 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 40 41 42 A A A Frequencies -- 1242.7606 1303.8989 1335.8946 Red. masses -- 1.1071 2.6325 1.3207 Frc consts -- 1.0074 2.6370 1.3887 IR Inten -- 3.2028 0.0524 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 3 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 4 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 7 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 14 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 15 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 17 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 18 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4625 1401.5140 1409.4779 Red. masses -- 8.1540 1.1166 3.5008 Frc consts -- 9.3017 1.2922 4.0976 IR Inten -- 220.5219 5.3801 1.5327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 2 1 0.00 0.00 -0.02 0.03 0.06 0.02 0.04 0.11 -0.01 3 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 4 1 0.00 0.00 -0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 5 6 0.01 0.00 0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 6 1 0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 7 6 0.01 0.00 0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 8 1 0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 9 6 0.00 -0.02 0.01 0.01 -0.06 0.03 0.03 0.29 0.12 10 1 0.06 0.04 -0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 11 1 -0.10 0.08 -0.05 -0.35 0.25 -0.19 -0.07 -0.18 -0.19 12 6 0.00 0.02 0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 13 1 -0.10 -0.08 -0.05 0.35 0.25 0.19 -0.08 0.18 -0.19 14 1 0.06 -0.04 -0.13 -0.23 0.24 0.39 -0.05 0.27 -0.27 15 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 17 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.25 0.20 0.00 0.01 0.00 -0.01 0.01 0.02 19 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1708 1442.4180 1470.7513 Red. masses -- 1.1213 2.2881 6.0526 Frc consts -- 1.3231 2.8049 7.7138 IR Inten -- 3.2288 2.8803 95.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 2 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 3 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 4 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 7 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.03 -0.13 -0.01 0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 14 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 18 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 19 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 23 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 49 50 51 A A A Frequencies -- 1544.1396 1665.6375 1691.6838 Red. masses -- 4.5789 9.5860 8.3911 Frc consts -- 6.4326 15.6692 14.1484 IR Inten -- 1.9030 14.3095 17.1284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.24 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 3 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 4 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 6 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 7 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 9 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 12 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 13 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 14 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 15 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 16 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 18 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6364 2176.0154 2980.7438 Red. masses -- 13.1567 12.8711 1.0869 Frc consts -- 34.1406 35.9080 5.6899 IR Inten -- 632.3760 202.2823 0.0434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 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 -0.01 0.00 0.00 0.00 6 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 -0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 14 1 0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 15 6 -0.03 0.04 -0.03 0.05 0.01 0.04 0.00 0.00 0.00 16 1 0.00 -0.02 0.03 0.02 0.07 0.04 0.00 0.00 0.00 17 6 0.03 0.04 0.03 0.05 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 -0.03 0.02 -0.07 0.04 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 -0.15 0.34 -0.11 0.14 -0.31 0.10 0.00 0.00 0.00 21 8 0.15 0.34 0.11 0.14 0.31 0.10 0.00 0.00 0.00 22 6 0.26 -0.49 0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 23 6 -0.26 -0.49 -0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4191 3071.9675 3073.2063 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.0946 11.6970 4.7164 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 10 1 -0.38 0.16 -0.13 0.52 -0.19 0.14 -0.47 0.17 -0.13 11 1 -0.34 -0.19 0.39 -0.31 -0.14 0.31 0.29 0.13 -0.29 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 13 1 -0.34 0.19 0.39 -0.29 0.13 0.28 -0.32 0.14 0.32 14 1 -0.38 -0.16 -0.14 0.48 0.17 0.13 0.51 0.18 0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1174 3166.2868 3186.6520 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3680 6.3678 6.4457 IR Inten -- 57.7339 4.6600 32.4802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.03 -0.04 2 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 0.39 -0.35 0.46 3 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.03 0.04 4 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 -0.39 -0.35 -0.46 5 6 0.01 -0.05 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 6 1 -0.10 0.68 0.07 -0.10 0.68 0.07 0.02 -0.11 -0.01 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 8 1 0.10 0.69 -0.07 -0.10 -0.67 0.07 -0.02 -0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 -- 3196.8485 3224.4486 3230.5458 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6195 6.6845 IR Inten -- 59.2629 46.3311 82.8134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 -0.01 -0.02 -0.02 0.23 0.41 0.51 0.24 0.42 0.52 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 -0.01 0.02 -0.02 -0.24 0.42 -0.52 0.23 -0.41 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.184652049.005822672.22620 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 -0.00002 Z -0.00255 0.00002 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) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88079 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.4 (Joules/Mol) 116.27711 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.23 200.29 240.99 314.94 (Kelvin) 337.73 370.83 517.14 562.01 642.55 720.61 798.39 837.27 865.46 970.11 1004.38 1056.84 1110.10 1154.46 1179.44 1262.69 1283.36 1397.21 1405.39 1417.00 1434.29 1523.84 1530.73 1537.97 1576.86 1581.92 1585.32 1669.86 1679.76 1701.16 1724.66 1730.97 1738.41 1788.05 1876.02 1922.05 2002.00 2016.46 2027.92 2036.11 2075.32 2116.08 2221.67 2396.48 2433.95 3019.47 3130.80 4288.62 4321.24 4419.87 4421.65 4553.89 4555.57 4584.88 4599.55 4639.26 4648.03 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144880 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 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 120.775 33.280 26.396 Vibration 1 0.597 1.973 4.429 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 1.677 Vibration 8 0.734 1.556 1.125 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 0.165320D-68 -68.781674 -158.375658 Total V=0 0.281798D+17 16.449937 37.877380 Vib (Bot) 0.173758D-82 -82.760056 -190.562071 Vib (Bot) 1 0.339185D+01 0.530437 1.221376 Vib (Bot) 2 0.164822D+01 0.217014 0.499694 Vib (Bot) 3 0.146095D+01 0.164634 0.379084 Vib (Bot) 4 0.120415D+01 0.080681 0.185775 Vib (Bot) 5 0.904080D+00 -0.043793 -0.100838 Vib (Bot) 6 0.837327D+00 -0.077105 -0.177541 Vib (Bot) 7 0.754438D+00 -0.122376 -0.281782 Vib (Bot) 8 0.510140D+00 -0.292311 -0.673070 Vib (Bot) 9 0.459410D+00 -0.337800 -0.777812 Vib (Bot) 10 0.385044D+00 -0.414490 -0.954398 Vib (Bot) 11 0.327901D+00 -0.484258 -1.115045 Vib (Bot) 12 0.281475D+00 -0.550560 -1.267711 Vib (Bot) 13 0.261348D+00 -0.582780 -1.341901 Vib (Bot) 14 0.247848D+00 -0.605815 -1.394940 Vib (V=0) 0.296180D+03 2.471556 5.690967 Vib (V=0) 1 0.392851D+01 0.594227 1.368259 Vib (V=0) 2 0.222239D+01 0.346820 0.798582 Vib (V=0) 3 0.204414D+01 0.310510 0.714976 Vib (V=0) 4 0.180383D+01 0.256196 0.589914 Vib (V=0) 5 0.153313D+01 0.185579 0.427312 Vib (V=0) 6 0.147525D+01 0.168866 0.388829 Vib (V=0) 7 0.140508D+01 0.147702 0.340097 Vib (V=0) 8 0.121431D+01 0.084331 0.194178 Vib (V=0) 9 0.117901D+01 0.071518 0.164677 Vib (V=0) 10 0.113108D+01 0.053492 0.123171 Vib (V=0) 11 0.109793D+01 0.040574 0.093425 Vib (V=0) 12 0.107378D+01 0.030917 0.071189 Vib (V=0) 13 0.106418D+01 0.027016 0.062208 Vib (V=0) 14 0.105806D+01 0.024509 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101875D+07 6.008066 13.834083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022255 -0.000008653 0.000018496 2 1 0.000003382 -0.000005024 0.000000183 3 6 0.000025125 0.000010223 0.000011350 4 1 -0.000001497 0.000002434 0.000003044 5 6 -0.000021722 -0.000009682 -0.000032007 6 1 0.000003848 0.000009031 -0.000004985 7 6 -0.000014122 0.000016168 -0.000015493 8 1 -0.000007366 -0.000005836 0.000009340 9 6 -0.000007998 -0.000009735 0.000012953 10 1 -0.000002737 -0.000004582 -0.000001985 11 1 0.000007571 0.000004741 0.000011062 12 6 0.000011308 0.000005532 0.000003804 13 1 -0.000011892 0.000002593 -0.000008972 14 1 0.000010466 0.000008494 -0.000007067 15 6 0.000007244 -0.000025007 0.000046269 16 1 0.000008923 -0.000003283 0.000000717 17 6 0.000034468 0.000029773 0.000001082 18 1 0.000005955 -0.000012140 -0.000000029 19 8 -0.000008025 -0.000014515 0.000003803 20 8 -0.000005078 -0.000001107 0.000006014 21 8 0.000010039 -0.000001770 -0.000005752 22 6 -0.000001658 0.000033904 -0.000058020 23 6 -0.000068489 -0.000021562 0.000006194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068489 RMS 0.000017439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047727 RMS 0.000008289 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00192 0.00418 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04989 0.06274 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11052 0.11084 0.11590 0.12003 Eigenvalues --- 0.13307 0.14380 0.16819 0.17316 0.25812 Eigenvalues --- 0.30817 0.31428 0.31613 0.32106 0.33618 Eigenvalues --- 0.34298 0.35233 0.35278 0.35699 0.36325 Eigenvalues --- 0.37292 0.38078 0.38873 0.39482 0.40223 Eigenvalues --- 0.40626 0.43479 0.50254 0.53248 0.60940 Eigenvalues --- 0.67504 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R11 R8 R18 D67 D69 1 -0.56838 -0.56835 0.14906 0.13629 -0.13625 R3 R5 R2 D9 D12 1 0.13101 0.13100 -0.12991 -0.11393 0.11392 Angle between quadratic step and forces= 70.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030481 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R2 2.63952 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R3 2.63505 -0.00002 0.00000 -0.00006 -0.00006 2.63499 R4 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R5 2.63504 -0.00002 0.00000 -0.00005 -0.00005 2.63499 R6 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R7 2.81519 0.00002 0.00000 0.00005 0.00005 2.81524 R8 4.10153 -0.00001 0.00000 -0.00008 -0.00008 4.10145 R9 2.08297 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R10 2.81523 -0.00001 0.00000 0.00001 0.00001 2.81524 R11 4.10136 -0.00001 0.00000 0.00009 0.00009 4.10145 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.87627 0.00002 0.00000 0.00004 0.00004 2.87632 R15 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R16 2.12407 0.00001 0.00000 0.00001 0.00001 2.12409 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66468 0.00000 0.00000 0.00005 0.00005 2.66472 R19 2.81238 -0.00005 0.00000 -0.00011 -0.00011 2.81227 R20 2.06470 -0.00001 0.00000 -0.00003 -0.00003 2.06467 R21 2.81239 -0.00005 0.00000 -0.00012 -0.00012 2.81227 R22 2.66386 -0.00002 0.00000 -0.00004 -0.00004 2.66382 R23 2.66378 0.00000 0.00000 0.00004 0.00004 2.66382 R24 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R25 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 A1 2.10135 -0.00001 0.00000 -0.00006 -0.00006 2.10129 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.06147 0.00001 0.00000 0.00005 0.00005 2.06152 A4 2.10133 0.00000 0.00000 -0.00004 -0.00004 2.10129 A5 2.06147 0.00001 0.00000 0.00005 0.00005 2.06152 A6 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A7 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A8 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A9 1.61861 0.00000 0.00000 -0.00009 -0.00009 1.61852 A10 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A11 1.70273 0.00000 0.00000 -0.00009 -0.00009 1.70263 A12 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A13 2.10276 0.00001 0.00000 0.00005 0.00005 2.10281 A14 2.08912 0.00000 0.00000 -0.00005 -0.00005 2.08907 A15 1.61860 -0.00001 0.00000 -0.00008 -0.00008 1.61852 A16 2.02212 0.00000 0.00000 -0.00004 -0.00004 2.02209 A17 1.70243 0.00001 0.00000 0.00020 0.00020 1.70263 A18 1.74188 0.00000 0.00000 -0.00004 -0.00004 1.74184 A19 1.92423 0.00000 0.00000 -0.00007 -0.00007 1.92416 A20 1.87284 0.00001 0.00000 0.00016 0.00016 1.87300 A21 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A22 1.85510 0.00000 0.00000 -0.00007 -0.00007 1.85503 A23 1.92029 0.00001 0.00000 0.00002 0.00002 1.92031 A24 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A25 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A26 1.87316 -0.00001 0.00000 -0.00016 -0.00016 1.87300 A27 1.92418 -0.00001 0.00000 -0.00003 -0.00003 1.92416 A28 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A29 1.92024 0.00001 0.00000 0.00006 0.00006 1.92031 A30 1.85492 0.00001 0.00000 0.00011 0.00011 1.85503 A31 1.56401 0.00001 0.00000 0.00022 0.00022 1.56423 A32 1.87522 0.00000 0.00000 -0.00006 -0.00006 1.87516 A33 1.73817 0.00000 0.00000 -0.00001 -0.00001 1.73816 A34 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A35 2.10163 0.00000 0.00000 -0.00008 -0.00008 2.10155 A36 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A37 1.87508 0.00001 0.00000 0.00009 0.00009 1.87516 A38 1.56417 0.00000 0.00000 0.00006 0.00006 1.56423 A39 1.73836 -0.00001 0.00000 -0.00020 -0.00020 1.73816 A40 2.19886 -0.00001 0.00000 -0.00008 -0.00008 2.19878 A41 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A42 2.10144 0.00001 0.00000 0.00012 0.00012 2.10155 A43 1.88354 0.00000 0.00000 -0.00003 -0.00003 1.88351 A44 1.90327 0.00000 0.00000 0.00002 0.00002 1.90330 A45 2.35360 0.00000 0.00000 -0.00003 -0.00003 2.35357 A46 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A47 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A48 2.35352 0.00001 0.00000 0.00005 0.00005 2.35357 A49 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02631 D1 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D2 2.97323 0.00000 0.00000 -0.00011 -0.00011 2.97312 D3 -2.97297 0.00000 0.00000 -0.00015 -0.00015 -2.97312 D4 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D5 -0.02362 0.00000 0.00000 0.00020 0.00020 -0.02342 D6 2.71094 0.00000 0.00000 0.00011 0.00011 2.71104 D7 -1.77605 0.00000 0.00000 0.00000 0.00000 -1.77605 D8 2.94885 0.00000 0.00000 0.00019 0.00019 2.94904 D9 -0.59977 0.00000 0.00000 0.00010 0.00010 -0.59968 D10 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D11 -2.94915 0.00000 0.00000 0.00011 0.00011 -2.94904 D12 0.59977 0.00000 0.00000 -0.00009 -0.00009 0.59968 D13 -1.19637 0.00000 0.00000 -0.00005 -0.00005 -1.19642 D14 0.02327 0.00000 0.00000 0.00015 0.00015 0.02342 D15 -2.71099 0.00000 0.00000 -0.00005 -0.00005 -2.71104 D16 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77605 D17 -2.73765 0.00000 0.00000 0.00035 0.00035 -2.73730 D18 1.53236 0.00000 0.00000 0.00038 0.00038 1.53274 D19 -0.57417 0.00000 0.00000 0.00032 0.00032 -0.57385 D20 0.79308 0.00000 0.00000 0.00016 0.00016 0.79324 D21 -1.22009 0.00000 0.00000 0.00019 0.00019 -1.21990 D22 2.95656 0.00000 0.00000 0.00013 0.00013 2.95669 D23 -1.01190 0.00000 0.00000 0.00026 0.00026 -1.01165 D24 -3.02508 0.00000 0.00000 0.00029 0.00029 -3.02479 D25 1.15157 0.00000 0.00000 0.00023 0.00023 1.15180 D26 -1.19564 -0.00001 0.00000 0.00017 0.00017 -1.19547 D27 1.03592 -0.00001 0.00000 0.00023 0.00023 1.03615 D28 2.97889 0.00000 0.00000 0.00021 0.00021 2.97911 D29 0.92040 0.00000 0.00000 0.00017 0.00017 0.92058 D30 -3.13122 0.00000 0.00000 0.00023 0.00023 -3.13099 D31 -1.18825 0.00000 0.00000 0.00021 0.00021 -1.18804 D32 2.97977 0.00000 0.00000 0.00017 0.00017 2.97995 D33 -1.07185 0.00000 0.00000 0.00023 0.00023 -1.07162 D34 0.87112 0.00000 0.00000 0.00022 0.00022 0.87134 D35 0.57373 -0.00001 0.00000 0.00012 0.00012 0.57385 D36 -1.53298 0.00000 0.00000 0.00024 0.00024 -1.53274 D37 2.73709 0.00000 0.00000 0.00021 0.00021 2.73730 D38 -2.95674 -0.00001 0.00000 0.00005 0.00005 -2.95669 D39 1.21974 0.00000 0.00000 0.00017 0.00017 1.21990 D40 -0.79338 0.00000 0.00000 0.00014 0.00014 -0.79324 D41 -1.15205 0.00000 0.00000 0.00025 0.00025 -1.15180 D42 3.02442 0.00000 0.00000 0.00037 0.00037 3.02479 D43 1.01131 0.00001 0.00000 0.00034 0.00034 1.01165 D44 -1.03643 0.00001 0.00000 0.00028 0.00028 -1.03615 D45 1.19523 0.00000 0.00000 0.00024 0.00024 1.19547 D46 -2.97945 0.00001 0.00000 0.00035 0.00035 -2.97911 D47 3.13078 0.00000 0.00000 0.00021 0.00021 3.13099 D48 -0.92075 0.00000 0.00000 0.00017 0.00017 -0.92058 D49 1.18775 0.00000 0.00000 0.00028 0.00028 1.18804 D50 1.07141 0.00000 0.00000 0.00020 0.00020 1.07162 D51 -2.98011 0.00000 0.00000 0.00016 0.00016 -2.97995 D52 -0.87161 0.00001 0.00000 0.00027 0.00027 -0.87134 D53 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D54 2.08889 0.00000 0.00000 -0.00051 -0.00051 2.08838 D55 -2.16519 0.00001 0.00000 -0.00035 -0.00035 -2.16554 D56 2.16593 0.00000 0.00000 -0.00039 -0.00039 2.16554 D57 -2.02867 -0.00001 0.00000 -0.00059 -0.00059 -2.02927 D58 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D59 -2.08789 0.00000 0.00000 -0.00049 -0.00049 -2.08838 D60 0.00068 -0.00001 0.00000 -0.00068 -0.00068 0.00000 D61 2.02979 0.00000 0.00000 -0.00053 -0.00053 2.02927 D62 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D63 -1.79175 0.00000 0.00000 -0.00040 -0.00040 -1.79216 D64 1.85355 -0.00001 0.00000 -0.00049 -0.00049 1.85306 D65 1.79221 0.00001 0.00000 -0.00006 -0.00006 1.79216 D66 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D67 -2.63772 -0.00001 0.00000 -0.00025 -0.00025 -2.63797 D68 -1.85280 0.00000 0.00000 -0.00026 -0.00026 -1.85306 D69 2.63834 -0.00001 0.00000 -0.00037 -0.00037 2.63797 D70 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D71 -1.93982 0.00002 0.00000 0.00057 0.00057 -1.93924 D72 1.20495 0.00000 0.00000 0.00032 0.00032 1.20527 D73 2.68125 0.00001 0.00000 0.00034 0.00034 2.68159 D74 -0.45717 -0.00001 0.00000 0.00009 0.00009 -0.45709 D75 0.00942 0.00001 0.00000 0.00051 0.00051 0.00992 D76 -3.12900 0.00000 0.00000 0.00026 0.00026 -3.12875 D77 1.93896 0.00001 0.00000 0.00028 0.00028 1.93924 D78 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D79 -0.01019 0.00001 0.00000 0.00027 0.00027 -0.00992 D80 3.12876 0.00000 0.00000 -0.00001 -0.00001 3.12875 D81 -2.68184 0.00001 0.00000 0.00025 0.00025 -2.68159 D82 0.45712 0.00000 0.00000 -0.00003 -0.00003 0.45709 D83 -0.01580 -0.00001 0.00000 -0.00033 -0.00033 -0.01613 D84 3.12329 0.00000 0.00000 -0.00014 -0.00014 3.12316 D85 0.01608 0.00000 0.00000 0.00005 0.00005 0.01613 D86 -3.12343 0.00001 0.00000 0.00027 0.00027 -3.12316 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001415 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-4.677601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3944 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3944 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1023 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4897 -DE/DX = 0.0 ! ! R8 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,23) 1.4883 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4097 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3986 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7671 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.1134 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3971 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1137 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7678 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.4807 -DE/DX = 0.0 ! ! A8 A(3,5,9) 119.6938 -DE/DX = 0.0 ! ! A9 A(3,5,15) 92.7396 -DE/DX = 0.0 ! ! A10 A(6,5,9) 115.8558 -DE/DX = 0.0 ! ! A11 A(6,5,15) 97.5592 -DE/DX = 0.0 ! ! A12 A(9,5,15) 99.7994 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.4793 -DE/DX = 0.0 ! ! A14 A(1,7,12) 119.6975 -DE/DX = 0.0 ! ! A15 A(1,7,17) 92.739 -DE/DX = 0.0 ! ! A16 A(8,7,12) 115.8592 -DE/DX = 0.0 ! ! A17 A(8,7,17) 97.5421 -DE/DX = 0.0 ! ! A18 A(12,7,17) 99.8022 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.2502 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.3057 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5175 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2892 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0243 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1588 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5156 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.324 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.2475 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1575 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0218 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2791 -DE/DX = 0.0 ! ! A31 A(5,15,16) 89.6109 -DE/DX = 0.0 ! ! A32 A(5,15,17) 107.4424 -DE/DX = 0.0 ! ! A33 A(5,15,22) 99.5897 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9815 -DE/DX = 0.0 ! ! A35 A(16,15,22) 120.4148 -DE/DX = 0.0 ! ! A36 A(17,15,22) 106.9861 -DE/DX = 0.0 ! ! A37 A(7,17,15) 107.4339 -DE/DX = 0.0 ! ! A38 A(7,17,18) 89.6203 -DE/DX = 0.0 ! ! A39 A(7,17,23) 99.6008 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9853 -DE/DX = 0.0 ! ! A41 A(15,17,23) 106.987 -DE/DX = 0.0 ! ! A42 A(18,17,23) 120.4034 -DE/DX = 0.0 ! ! A43 A(22,19,23) 107.919 -DE/DX = 0.0 ! ! A44 A(15,22,19) 109.0496 -DE/DX = 0.0 ! ! A45 A(15,22,20) 134.8512 -DE/DX = 0.0 ! ! A46 A(19,22,20) 116.099 -DE/DX = 0.0 ! ! A47 A(17,23,19) 109.0499 -DE/DX = 0.0 ! ! A48 A(17,23,21) 134.8468 -DE/DX = 0.0 ! ! A49 A(19,23,21) 116.1032 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0088 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3535 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3385 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.0061 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.3534 -DE/DX = 0.0 ! ! D6 D(2,1,7,12) 155.3252 -DE/DX = 0.0 ! ! D7 D(2,1,7,17) -101.7601 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 168.9568 -DE/DX = 0.0 ! ! D9 D(3,1,7,12) -34.3645 -DE/DX = 0.0 ! ! D10 D(3,1,7,17) 68.5502 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -168.974 -DE/DX = 0.0 ! ! D12 D(1,3,5,9) 34.3643 -DE/DX = 0.0 ! ! D13 D(1,3,5,15) -68.5468 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 1.3333 -DE/DX = 0.0 ! ! D15 D(4,3,5,9) -155.3284 -DE/DX = 0.0 ! ! D16 D(4,3,5,15) 101.7605 -DE/DX = 0.0 ! ! D17 D(3,5,9,10) -156.8557 -DE/DX = 0.0 ! ! D18 D(3,5,9,11) 87.798 -DE/DX = 0.0 ! ! D19 D(3,5,9,12) -32.8976 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 45.4401 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.9062 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.3982 -DE/DX = 0.0 ! ! D23 D(15,5,9,10) -57.9778 -DE/DX = 0.0 ! ! D24 D(15,5,9,11) -173.3242 -DE/DX = 0.0 ! ! D25 D(15,5,9,12) 65.9802 -DE/DX = 0.0 ! ! D26 D(3,5,15,16) -68.5052 -DE/DX = 0.0 ! ! D27 D(3,5,15,17) 59.3538 -DE/DX = 0.0 ! ! D28 D(3,5,15,22) 170.6779 -DE/DX = 0.0 ! ! D29 D(6,5,15,16) 52.7352 -DE/DX = 0.0 ! ! D30 D(6,5,15,17) -179.4058 -DE/DX = 0.0 ! ! D31 D(6,5,15,22) -68.0816 -DE/DX = 0.0 ! ! D32 D(9,5,15,16) 170.7283 -DE/DX = 0.0 ! ! D33 D(9,5,15,17) -61.4126 -DE/DX = 0.0 ! ! D34 D(9,5,15,22) 49.9115 -DE/DX = 0.0 ! ! D35 D(1,7,12,9) 32.8721 -DE/DX = 0.0 ! ! D36 D(1,7,12,13) -87.8335 -DE/DX = 0.0 ! ! D37 D(1,7,12,14) 156.8234 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.4087 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.8858 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -45.4573 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -66.0078 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 173.2866 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 57.9435 -DE/DX = 0.0 ! ! D44 D(1,7,17,15) -59.3831 -DE/DX = 0.0 ! ! D45 D(1,7,17,18) 68.4817 -DE/DX = 0.0 ! ! D46 D(1,7,17,23) -170.7101 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 179.3803 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -52.7549 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 68.0533 -DE/DX = 0.0 ! ! D50 D(12,7,17,15) 61.3875 -DE/DX = 0.0 ! ! D51 D(12,7,17,18) -170.7477 -DE/DX = 0.0 ! ! D52 D(12,7,17,23) -49.9396 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) 0.018 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.6847 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -124.056 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 124.0988 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.2345 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0248 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.6275 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0392 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.2985 -DE/DX = 0.0 ! ! D62 D(5,15,17,7) 0.0169 -DE/DX = 0.0 ! ! D63 D(5,15,17,18) -102.6598 -DE/DX = 0.0 ! ! D64 D(5,15,17,23) 106.2006 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 102.6862 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0095 -DE/DX = 0.0 ! ! D67 D(16,15,17,23) -151.1301 -DE/DX = 0.0 ! ! D68 D(22,15,17,7) -106.1574 -DE/DX = 0.0 ! ! D69 D(22,15,17,18) 151.1658 -DE/DX = 0.0 ! ! D70 D(22,15,17,23) 0.0263 -DE/DX = 0.0 ! ! D71 D(5,15,22,19) -111.1433 -DE/DX = 0.0 ! ! D72 D(5,15,22,20) 69.0384 -DE/DX = 0.0 ! ! D73 D(16,15,22,19) 153.6242 -DE/DX = 0.0 ! ! D74 D(16,15,22,20) -26.1941 -DE/DX = 0.0 ! ! D75 D(17,15,22,19) 0.5396 -DE/DX = 0.0 ! ! D76 D(17,15,22,20) -179.2787 -DE/DX = 0.0 ! ! D77 D(7,17,23,19) 111.0943 -DE/DX = 0.0 ! ! D78 D(7,17,23,21) -69.0568 -DE/DX = 0.0 ! ! D79 D(15,17,23,19) -0.5841 -DE/DX = 0.0 ! ! D80 D(15,17,23,21) 179.2648 -DE/DX = 0.0 ! ! D81 D(18,17,23,19) -153.658 -DE/DX = 0.0 ! ! D82 D(18,17,23,21) 26.1909 -DE/DX = 0.0 ! ! D83 D(23,19,22,15) -0.9051 -DE/DX = 0.0 ! ! D84 D(23,19,22,20) 178.9515 -DE/DX = 0.0 ! ! D85 D(22,19,23,17) 0.9215 -DE/DX = 0.0 ! ! D86 D(22,19,23,21) -178.9591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RAM1|ZDO|C10H10O3|NK2413|21-Jan-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-1.5525562441,0.517449029,0.0088432985|H,-2. 1587563703,1.0732588758,-0.7208636302|C,-1.5519325184,-0.8793230387,0. 0093683557|H,-2.1575310384,-1.4361973307,-0.7200229373|C,-0.6183696432 ,-1.5356804656,0.8106272002|H,-0.4587452338,-2.6215022841,0.7082026166 |C,-0.6194898402,1.1752356946,0.8095131682|H,-0.4606575376,2.261076077 4,0.7060457623|C,-0.2184845019,-0.9405512799,2.1164683785|H,0.79125665 42,-1.3250386305,2.4263168765|H,-0.9483058844,-1.309991351,2.890509453 6|C,-0.2188762245,0.5815070156,2.1157928082|H,-0.9483551122,0.95123102 02,2.8900015186|H,0.7908118497,0.9667402642,2.4248654291|C,1.048443606 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:00:59 2016.