Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. 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 22-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Di els-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1548 0.85496 1.53704 C -1.27415 1.36947 0.07727 C -1.27407 -1.21809 0.07722 C -1.1546 -0.70368 1.537 H -1.99575 1.23032 2.10392 H -1.9954 -1.07928 2.10394 C 0.29058 0.69191 -0.96797 H 0.2671 1.10695 -1.96574 C 0.29065 -0.84337 -0.968 H 0.26715 -1.25842 -1.96576 H -1.2952 -2.29726 0.04755 H -1.29535 2.44863 0.04766 C -2.51031 -0.58401 -0.53039 H -3.31001 -1.18687 -0.91072 C -2.51035 0.73541 -0.53036 C 1.60131 1.07726 -0.31061 C 1.60137 -1.22869 -0.31067 O 2.03127 2.16041 -0.07265 O 2.03157 -2.31169 -0.07266 O 2.28646 -0.07561 0.0316 H -3.31009 1.33824 -0.91065 H -0.25579 1.24612 1.99768 H -0.25545 -1.09466 1.99751 The following ModRedundant input section has been read: B 3 9 D B 2 7 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5586 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0814 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0832 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.0 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0798 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.5164 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5524 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.9187 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0798 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5164 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.5353 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.5161 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.5161 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0713 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3194 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0713 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1894 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.3841 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.1894 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.3842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.3546 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.5482 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.1208 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.317 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 111.1621 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 107.2857 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.6031 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 111.0103 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 107.5113 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 109.8538 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 106.6623 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 113.0108 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 112.631 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.0104 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 107.5157 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 101.3136 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 111.4012 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 113.013 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.3532 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 110.3173 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 111.1634 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 108.5455 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 110.1232 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 107.2857 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 109.5935 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.8054 calculate D2E/DX2 analytically ! ! A27 A(2,7,16) 111.3257 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 112.5795 calculate D2E/DX2 analytically ! ! A29 A(8,7,16) 108.7481 calculate D2E/DX2 analytically ! ! A30 A(9,7,16) 104.7229 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 101.2598 calculate D2E/DX2 analytically ! ! A32 A(3,9,10) 114.2139 calculate D2E/DX2 analytically ! ! A33 A(3,9,17) 114.7854 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 112.5817 calculate D2E/DX2 analytically ! ! A35 A(7,9,17) 104.725 calculate D2E/DX2 analytically ! ! A36 A(10,9,17) 108.7492 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 121.0321 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 114.7185 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 124.2452 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 114.716 calculate D2E/DX2 analytically ! ! A41 A(2,15,21) 121.034 calculate D2E/DX2 analytically ! ! A42 A(13,15,21) 124.2458 calculate D2E/DX2 analytically ! ! A43 A(7,16,18) 129.1037 calculate D2E/DX2 analytically ! ! A44 A(7,16,20) 108.8717 calculate D2E/DX2 analytically ! ! A45 A(18,16,20) 122.014 calculate D2E/DX2 analytically ! ! A46 A(9,17,19) 129.1156 calculate D2E/DX2 analytically ! ! A47 A(9,17,20) 108.8672 calculate D2E/DX2 analytically ! ! A48 A(19,17,20) 122.0066 calculate D2E/DX2 analytically ! ! A49 A(16,20,17) 112.8132 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -60.183 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 178.9437 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 54.869 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 179.4169 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 58.5436 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -65.5311 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 62.2417 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -58.6316 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 177.2937 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0097 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -119.3186 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 121.793 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 119.3032 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0057 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -118.894 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -121.8094 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 118.8817 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) -0.0067 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -175.3794 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 60.4695 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,16) -55.0344 calculate D2E/DX2 analytically ! ! D22 D(12,2,7,8) -53.7955 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,9) -177.9466 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,16) 66.5495 calculate D2E/DX2 analytically ! ! D25 D(15,2,7,8) 69.0172 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,9) -55.1339 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,16) -170.6378 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -58.1442 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,21) 121.1413 calculate D2E/DX2 analytically ! ! D30 D(7,2,15,13) 58.1901 calculate D2E/DX2 analytically ! ! D31 D(7,2,15,21) -122.5245 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 179.0048 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,21) -1.7098 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 68.2496 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -171.3524 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,23) -54.1775 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) -178.9328 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,6) -58.5348 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,23) 58.6402 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -54.8523 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 65.5457 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,23) -177.2794 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,7) -63.3152 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,10) 175.4303 calculate D2E/DX2 analytically ! ! D45 D(4,3,9,17) 48.8572 calculate D2E/DX2 analytically ! ! D46 D(11,3,9,7) 178.0286 calculate D2E/DX2 analytically ! ! D47 D(11,3,9,10) 56.7742 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,17) -69.7989 calculate D2E/DX2 analytically ! ! D49 D(13,3,9,7) 57.5895 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,10) -63.6649 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,17) 169.7619 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -121.1445 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 58.1399 calculate D2E/DX2 analytically ! ! D54 D(9,3,13,14) 115.0017 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,15) -65.7139 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,14) 1.7113 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,15) -179.0043 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,3) 0.0005 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,10) 122.393 calculate D2E/DX2 analytically ! ! D60 D(2,7,9,17) -119.6223 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,3) -122.3958 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,10) -0.0033 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,17) 117.9814 calculate D2E/DX2 analytically ! ! D64 D(16,7,9,3) 119.6232 calculate D2E/DX2 analytically ! ! D65 D(16,7,9,10) -117.9843 calculate D2E/DX2 analytically ! ! D66 D(16,7,9,17) 0.0004 calculate D2E/DX2 analytically ! ! D67 D(2,7,16,18) -60.1646 calculate D2E/DX2 analytically ! ! D68 D(2,7,16,20) 118.6509 calculate D2E/DX2 analytically ! ! D69 D(8,7,16,18) 60.6775 calculate D2E/DX2 analytically ! ! D70 D(8,7,16,20) -120.507 calculate D2E/DX2 analytically ! ! D71 D(9,7,16,18) -178.7629 calculate D2E/DX2 analytically ! ! D72 D(9,7,16,20) 0.0526 calculate D2E/DX2 analytically ! ! D73 D(3,9,17,19) 68.6579 calculate D2E/DX2 analytically ! ! D74 D(3,9,17,20) -110.1575 calculate D2E/DX2 analytically ! ! D75 D(7,9,17,19) 178.7621 calculate D2E/DX2 analytically ! ! D76 D(7,9,17,20) -0.0533 calculate D2E/DX2 analytically ! ! D77 D(10,9,17,19) -60.6741 calculate D2E/DX2 analytically ! ! D78 D(10,9,17,20) 120.5105 calculate D2E/DX2 analytically ! ! D79 D(3,13,15,2) 0.0011 calculate D2E/DX2 analytically ! ! D80 D(3,13,15,21) -179.2583 calculate D2E/DX2 analytically ! ! D81 D(14,13,15,2) 179.2592 calculate D2E/DX2 analytically ! ! D82 D(14,13,15,21) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(7,16,20,17) -0.0925 calculate D2E/DX2 analytically ! ! D84 D(18,16,20,17) 178.8235 calculate D2E/DX2 analytically ! ! D85 D(9,17,20,16) 0.0927 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,16) -178.8234 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 -1.154797 0.854965 1.537045 2 6 0 -1.274148 1.369471 0.077269 3 6 0 -1.274073 -1.218094 0.077223 4 6 0 -1.154603 -0.703675 1.537004 5 1 0 -1.995750 1.230325 2.103922 6 1 0 -1.995403 -1.079279 2.103942 7 6 0 0.290581 0.691905 -0.967973 8 1 0 0.267104 1.106951 -1.965736 9 6 0 0.290646 -0.843374 -0.968002 10 1 0 0.267147 -1.258422 -1.965764 11 1 0 -1.295204 -2.297258 0.047547 12 1 0 -1.295349 2.448635 0.047660 13 6 0 -2.510309 -0.584012 -0.530391 14 1 0 -3.310010 -1.186866 -0.910715 15 6 0 -2.510353 0.735411 -0.530356 16 6 0 1.601314 1.077263 -0.310614 17 6 0 1.601372 -1.228694 -0.310666 18 8 0 2.031270 2.160406 -0.072651 19 8 0 2.031567 -2.311694 -0.072656 20 8 0 2.286464 -0.075611 0.031602 21 1 0 -3.310091 1.338242 -0.910648 22 1 0 -0.255793 1.246120 1.997681 23 1 0 -0.255450 -1.094657 1.997514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552388 0.000000 3 C 2.538283 2.587565 0.000000 4 C 1.558640 2.538317 1.552373 0.000000 5 H 1.081410 2.155781 3.259307 2.183868 0.000000 6 H 2.183871 3.259446 2.155731 1.081407 2.309604 7 C 2.896691 2.000000 2.681170 3.211091 3.867006 8 H 3.788769 2.572594 3.457563 4.191515 4.658094 9 C 3.353941 2.904798 1.918659 2.895395 4.354830 10 H 4.331050 3.668159 2.559449 3.820798 5.279858 11 H 3.489245 3.666910 1.079779 2.185808 4.142859 12 H 2.185819 1.079778 3.666910 3.489271 2.490593 13 C 2.860482 2.390280 1.516422 2.475153 3.239783 14 H 3.847798 3.414045 2.263192 3.297056 4.081437 15 C 2.475070 1.516391 2.390339 2.860595 2.729318 16 C 3.325568 2.916182 3.699585 3.765701 4.335006 17 C 3.918180 3.894812 2.901508 3.359304 4.981595 18 O 3.800831 3.402034 4.728849 4.576432 4.671124 19 O 4.771978 4.949868 3.485064 3.915150 5.788149 20 O 3.869703 3.842954 3.739621 3.808101 4.933288 21 H 3.296976 2.263188 3.414105 3.847929 3.290406 22 H 1.083234 2.177210 3.285940 2.195856 1.743269 23 H 2.195879 3.285881 2.177234 1.083242 2.906116 6 7 8 9 10 6 H 0.000000 7 C 4.218942 0.000000 8 H 5.144008 1.080900 0.000000 9 C 3.836471 1.535279 2.190843 0.000000 10 H 4.659799 2.190870 2.365373 1.080901 0.000000 11 H 2.490484 3.532858 4.252382 2.379083 2.752006 12 H 4.143012 2.575419 2.880128 3.792660 4.498615 13 C 2.729492 3.108765 3.554376 2.846773 3.198340 14 H 3.290581 4.061688 4.378402 3.617456 3.730187 15 C 3.240031 2.835247 3.148431 3.244948 3.708135 16 C 4.839124 1.516128 2.126129 2.416373 3.158314 17 C 4.334679 2.416387 3.158285 1.516102 2.126121 18 O 5.607781 2.447058 2.793890 3.585264 4.287702 19 O 4.740560 3.585280 4.287682 2.447124 2.793997 20 O 4.861720 2.360462 3.076626 2.360499 3.076712 21 H 4.081736 3.658670 3.736713 4.210468 4.544509 22 H 2.906031 3.066069 4.000183 3.668767 4.717530 23 H 1.743273 3.504863 4.563714 3.025830 4.000937 11 12 13 14 15 11 H 0.000000 12 H 4.745893 0.000000 13 C 2.178464 3.317713 0.000000 14 H 2.492124 4.265467 1.071261 0.000000 15 C 3.317776 2.178411 1.319423 2.116429 0.000000 16 C 4.461556 3.224852 4.439997 5.441277 4.131700 17 C 3.108101 4.694905 4.167710 4.948078 4.562044 18 O 5.563330 3.341248 5.326095 6.358918 4.781886 19 O 3.328972 5.808922 4.880885 5.522682 5.488476 20 O 4.214773 4.381946 4.856267 5.783023 4.897244 21 H 4.265533 2.492090 2.116437 2.525108 1.071265 22 H 4.175994 2.515810 3.850113 4.868925 3.425615 23 H 2.515891 4.175912 3.425704 4.218606 3.850177 16 17 18 19 20 16 C 0.000000 17 C 2.305957 0.000000 18 O 1.189406 3.424538 0.000000 19 O 3.424437 1.189372 4.472100 0.000000 20 O 1.384074 1.384232 2.252946 2.252978 0.000000 21 H 4.954800 5.574190 5.468850 6.523616 5.848780 22 H 2.967420 3.860340 3.217584 4.709177 3.474983 23 H 3.673181 2.965374 4.484429 3.316206 3.371140 21 22 23 21 H 0.000000 22 H 4.218483 0.000000 23 H 4.869008 2.340777 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389310 0.769352 1.400757 2 6 0 -1.403225 1.254362 -0.073854 3 6 0 -1.175289 -1.322598 -0.020798 4 6 0 -1.251862 -0.782887 1.432718 5 1 0 -2.313715 1.074226 1.871898 6 1 0 -2.109993 -1.225886 1.919344 7 6 0 0.313966 0.707969 -0.941443 8 1 0 0.356441 1.107806 -1.944773 9 6 0 0.449228 -0.821016 -0.909963 10 1 0 0.564778 -1.247875 -1.896261 11 1 0 -1.098154 -2.399577 -0.030308 12 1 0 -1.516226 2.326865 -0.127592 13 6 0 -2.393731 -0.808939 -0.763150 14 1 0 -3.094021 -1.485398 -1.209916 15 6 0 -2.509965 0.505076 -0.790193 16 6 0 1.511352 1.216824 -0.162998 17 6 0 1.714474 -1.079683 -0.115728 18 8 0 1.817589 2.336814 0.094934 19 8 0 2.211691 -2.116941 0.186722 20 8 0 2.256655 0.134037 0.270309 21 1 0 -3.316465 1.029361 -1.261670 22 1 0 -0.580220 1.244803 1.941788 23 1 0 -0.373737 -1.086357 1.989687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497855 0.7767410 0.6069407 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 803.3615289091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 4.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.619391370 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.11D-01 5.39D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.39D-02 2.57D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.21D-04 1.70D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.88D-06 2.00D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-08 1.38D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.20D-10 1.29D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 6.28D-13 1.05D-07. 14 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.62D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 472 with 72 vectors. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.53025 -20.47410 -20.47048 -11.35396 -11.35049 Alpha occ. eigenvalues -- -11.24250 -11.23847 -11.23471 -11.23428 -11.20088 Alpha occ. eigenvalues -- -11.19982 -11.19484 -11.19387 -1.50924 -1.44145 Alpha occ. eigenvalues -- -1.39005 -1.16920 -1.08955 -1.04075 -1.02210 Alpha occ. eigenvalues -- -0.94203 -0.86134 -0.84985 -0.83652 -0.76873 Alpha occ. eigenvalues -- -0.72259 -0.70626 -0.69674 -0.68016 -0.65633 Alpha occ. eigenvalues -- -0.64664 -0.61024 -0.60763 -0.59771 -0.57686 Alpha occ. eigenvalues -- -0.57124 -0.57010 -0.55713 -0.52756 -0.51193 Alpha occ. eigenvalues -- -0.47651 -0.47387 -0.46059 -0.45201 -0.43797 Alpha occ. eigenvalues -- -0.38946 -0.37332 Alpha virt. eigenvalues -- 0.10668 0.12671 0.17707 0.21467 0.25421 Alpha virt. eigenvalues -- 0.27800 0.28148 0.29252 0.30028 0.31636 Alpha virt. eigenvalues -- 0.32833 0.33659 0.34476 0.36073 0.36982 Alpha virt. eigenvalues -- 0.37838 0.38134 0.38925 0.39762 0.42649 Alpha virt. eigenvalues -- 0.44793 0.47400 0.53252 0.55667 0.58949 Alpha virt. eigenvalues -- 0.62292 0.64555 0.67435 0.80869 0.87939 Alpha virt. eigenvalues -- 0.90123 0.93044 0.94315 0.95298 0.97315 Alpha virt. eigenvalues -- 0.98484 0.99164 1.00033 1.02066 1.03162 Alpha virt. eigenvalues -- 1.03327 1.04517 1.07746 1.08720 1.10954 Alpha virt. eigenvalues -- 1.11738 1.15214 1.16374 1.18210 1.21956 Alpha virt. eigenvalues -- 1.24737 1.25677 1.26359 1.29042 1.29902 Alpha virt. eigenvalues -- 1.32079 1.33111 1.35993 1.36904 1.38354 Alpha virt. eigenvalues -- 1.38931 1.39820 1.41434 1.50506 1.51709 Alpha virt. eigenvalues -- 1.58533 1.60363 1.65430 1.73924 1.77240 Alpha virt. eigenvalues -- 1.81456 1.85462 1.89573 1.90257 1.92126 Alpha virt. eigenvalues -- 1.96022 1.98541 2.00961 2.02681 2.12080 Alpha virt. eigenvalues -- 2.16904 2.19351 2.33758 2.40052 2.52997 Alpha virt. eigenvalues -- 2.72191 3.25834 3.53400 3.64219 3.88096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.493463 0.257945 -0.065823 0.219100 0.387523 -0.040793 2 C 0.257945 5.371241 -0.060445 -0.064077 -0.044791 0.003015 3 C -0.065823 -0.060445 5.389672 0.258920 0.003041 -0.043595 4 C 0.219100 -0.064077 0.258920 5.485313 -0.040783 0.389485 5 H 0.387523 -0.044791 0.003041 -0.040783 0.480810 -0.004086 6 H -0.040793 0.003015 -0.043595 0.389485 -0.004086 0.473175 7 C -0.033674 0.272005 -0.044910 -0.003263 0.001780 -0.000079 8 H 0.000216 -0.006952 0.001590 -0.000009 -0.000003 0.000001 9 C -0.000850 -0.019684 0.261191 -0.031782 -0.000088 0.001743 10 H -0.000025 0.000885 -0.005411 0.000249 0.000001 -0.000002 11 H 0.003024 0.000241 0.394576 -0.036536 -0.000045 -0.001517 12 H -0.037096 0.395188 0.000133 0.002891 -0.000785 -0.000050 13 C 0.005265 -0.110440 0.321731 -0.119948 0.001290 -0.001045 14 H -0.000021 0.002280 -0.024673 0.001512 -0.000004 0.000025 15 C -0.120276 0.309389 -0.113248 0.005948 -0.001632 0.001066 16 C -0.001829 -0.016697 0.003421 0.000588 -0.000034 0.000003 17 C 0.000343 0.001745 -0.016892 -0.000995 0.000003 -0.000037 18 O -0.000354 0.000101 -0.000006 0.000006 -0.000003 0.000000 19 O 0.000005 -0.000004 -0.000110 -0.000227 0.000000 -0.000002 20 O 0.000008 0.000418 0.000451 0.000087 0.000000 0.000001 21 H 0.001477 -0.024912 0.002298 -0.000023 0.000046 -0.000003 22 H 0.385650 -0.039697 0.002630 -0.037053 -0.023004 0.001763 23 H -0.037276 0.002550 -0.039806 0.385873 0.001808 -0.022244 7 8 9 10 11 12 1 C -0.033674 0.000216 -0.000850 -0.000025 0.003024 -0.037096 2 C 0.272005 -0.006952 -0.019684 0.000885 0.000241 0.395188 3 C -0.044910 0.001590 0.261191 -0.005411 0.394576 0.000133 4 C -0.003263 -0.000009 -0.031782 0.000249 -0.036536 0.002891 5 H 0.001780 -0.000003 -0.000088 0.000001 -0.000045 -0.000785 6 H -0.000079 0.000001 0.001743 -0.000002 -0.001517 -0.000050 7 C 5.869360 0.381835 0.107767 -0.037729 0.001530 -0.014338 8 H 0.381835 0.429310 -0.039472 -0.001440 -0.000026 0.000180 9 C 0.107767 -0.039472 5.916994 0.385329 -0.029167 0.000418 10 H -0.037729 -0.001440 0.385329 0.419822 -0.000245 -0.000010 11 H 0.001530 -0.000026 -0.029167 -0.000245 0.456397 0.000000 12 H -0.014338 0.000180 0.000418 -0.000010 0.000000 0.446264 13 C -0.004845 0.000106 -0.036392 -0.000801 -0.038032 0.003648 14 H -0.000019 0.000002 0.000832 0.000002 -0.002179 -0.000034 15 C -0.039783 -0.000934 -0.001319 0.000016 0.003763 -0.039456 16 C 0.115532 -0.041361 -0.065867 0.003953 -0.000046 0.000377 17 C -0.061219 0.004011 0.111557 -0.041642 0.000456 -0.000010 18 O -0.078099 0.000121 0.002314 -0.000010 0.000000 0.000420 19 O 0.002350 -0.000010 -0.078679 0.000165 0.000573 0.000000 20 O -0.097051 0.001764 -0.096651 0.001741 0.000003 0.000003 21 H 0.000835 -0.000014 -0.000023 0.000002 -0.000031 -0.001867 22 H -0.002253 0.000027 0.000484 -0.000002 -0.000046 -0.001430 23 H 0.000722 -0.000002 -0.001906 0.000032 -0.001157 -0.000039 13 14 15 16 17 18 1 C 0.005265 -0.000021 -0.120276 -0.001829 0.000343 -0.000354 2 C -0.110440 0.002280 0.309389 -0.016697 0.001745 0.000101 3 C 0.321731 -0.024673 -0.113248 0.003421 -0.016892 -0.000006 4 C -0.119948 0.001512 0.005948 0.000588 -0.000995 0.000006 5 H 0.001290 -0.000004 -0.001632 -0.000034 0.000003 -0.000003 6 H -0.001045 0.000025 0.001066 0.000003 -0.000037 0.000000 7 C -0.004845 -0.000019 -0.039783 0.115532 -0.061219 -0.078099 8 H 0.000106 0.000002 -0.000934 -0.041361 0.004011 0.000121 9 C -0.036392 0.000832 -0.001319 -0.065867 0.111557 0.002314 10 H -0.000801 0.000002 0.000016 0.003953 -0.041642 -0.000010 11 H -0.038032 -0.002179 0.003763 -0.000046 0.000456 0.000000 12 H 0.003648 -0.000034 -0.039456 0.000377 -0.000010 0.000420 13 C 5.341002 0.401526 0.474331 0.000005 0.000632 0.000000 14 H 0.401526 0.407132 -0.034693 0.000001 -0.000003 0.000000 15 C 0.474331 -0.034693 5.356952 0.000644 -0.000026 0.000008 16 C 0.000005 0.000001 0.000644 4.461630 -0.079894 0.565344 17 C 0.000632 -0.000003 -0.000026 -0.079894 4.450642 -0.001174 18 O 0.000000 0.000000 0.000008 0.565344 -0.001174 8.126821 19 O 0.000003 0.000000 0.000000 -0.001230 0.566488 -0.000002 20 O -0.000008 0.000000 -0.000007 0.175317 0.180051 -0.046750 21 H -0.033796 -0.000971 0.400116 -0.000003 0.000000 0.000000 22 H -0.000121 0.000001 0.004560 0.001652 -0.000080 0.000635 23 H 0.004448 -0.000018 -0.000122 -0.000106 0.001276 -0.000002 19 20 21 22 23 1 C 0.000005 0.000008 0.001477 0.385650 -0.037276 2 C -0.000004 0.000418 -0.024912 -0.039697 0.002550 3 C -0.000110 0.000451 0.002298 0.002630 -0.039806 4 C -0.000227 0.000087 -0.000023 -0.037053 0.385873 5 H 0.000000 0.000000 0.000046 -0.023004 0.001808 6 H -0.000002 0.000001 -0.000003 0.001763 -0.022244 7 C 0.002350 -0.097051 0.000835 -0.002253 0.000722 8 H -0.000010 0.001764 -0.000014 0.000027 -0.000002 9 C -0.078679 -0.096651 -0.000023 0.000484 -0.001906 10 H 0.000165 0.001741 0.000002 -0.000002 0.000032 11 H 0.000573 0.000003 -0.000031 -0.000046 -0.001157 12 H 0.000000 0.000003 -0.001867 -0.001430 -0.000039 13 C 0.000003 -0.000008 -0.033796 -0.000121 0.004448 14 H 0.000000 0.000000 -0.000971 0.000001 -0.000018 15 C 0.000000 -0.000007 0.400116 0.004560 -0.000122 16 C -0.001230 0.175317 -0.000003 0.001652 -0.000106 17 C 0.566488 0.180051 0.000000 -0.000080 0.001276 18 O -0.000002 -0.046750 0.000000 0.000635 -0.000002 19 O 8.121672 -0.046750 0.000000 0.000000 0.000290 20 O -0.046750 8.638097 0.000000 -0.000078 0.000005 21 H 0.000000 0.000000 0.407671 -0.000019 0.000001 22 H 0.000000 -0.000078 -0.000019 0.466595 -0.002559 23 H 0.000290 0.000005 0.000001 -0.002559 0.467903 Mulliken charges: 1 1 C -0.416001 2 C -0.229305 3 C -0.224736 4 C -0.415277 5 H 0.238955 6 H 0.243175 7 C -0.336453 8 H 0.271062 9 C -0.386751 10 H 0.275119 11 H 0.248467 12 H 0.245593 13 C -0.208558 14 H 0.249300 15 C -0.205298 16 C 0.878600 17 C 0.884769 18 O -0.569370 19 O -0.564532 20 O -0.710651 21 H 0.249217 22 H 0.242344 23 H 0.240330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065298 2 C 0.016288 3 C 0.023730 4 C 0.068228 7 C -0.065391 9 C -0.111632 13 C 0.040743 15 C 0.043920 16 C 0.878600 17 C 0.884769 18 O -0.569370 19 O -0.564532 20 O -0.710651 APT charges: 1 1 C -0.982245 2 C -0.516241 3 C -0.518751 4 C -0.938252 5 H 0.620157 6 H 0.624917 7 C -0.511047 8 H 0.574118 9 C -0.501029 10 H 0.590474 11 H 0.554364 12 H 0.613415 13 C -0.857351 14 H 0.804233 15 C -0.856597 16 C -0.117634 17 C -0.180604 18 O 0.240695 19 O 0.295569 20 O -0.516687 21 H 0.815244 22 H 0.386361 23 H 0.376890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024273 2 C 0.097175 3 C 0.035613 4 C 0.063555 7 C 0.063071 9 C 0.089444 13 C -0.053118 15 C -0.041353 16 C -0.117634 17 C -0.180604 18 O 0.240695 19 O 0.295569 20 O -0.516687 Electronic spatial extent (au): = 2013.6647 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2708 Y= -0.4399 Z= -1.9342 Tot= 6.5771 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8229 YY= -86.4992 ZZ= -71.4319 XY= -0.2061 XZ= -4.7922 YZ= 0.2779 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2382 YY= -5.9145 ZZ= 9.1528 XY= -0.2061 XZ= -4.7922 YZ= 0.2779 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1046 YYY= -5.3017 ZZZ= 2.2782 XYY= -34.3930 XXY= 4.9974 XXZ= -14.9147 XZZ= 8.8584 YZZ= 0.2925 YYZ= -5.1566 XYZ= 0.6266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1447.3328 YYYY= -859.4563 ZZZZ= -386.5291 XXXY= 8.7850 XXXZ= 4.5489 YYYX= -4.5765 YYYZ= 1.8810 ZZZX= -6.1795 ZZZY= -0.7156 XXYY= -412.0755 XXZZ= -284.1950 YYZZ= -185.2855 XXYZ= 2.4881 YYXZ= -4.6892 ZZXY= -0.0885 N-N= 8.033615289091D+02 E-N=-3.023290095120D+03 KE= 6.036128877118D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.677 -3.814 105.317 1.887 0.459 67.565 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 0.014851621 -0.002538911 -0.007495962 2 6 0.030764747 -0.016606852 -0.028253792 3 6 0.033418642 -0.023183671 -0.029785623 4 6 0.017940519 0.004372027 -0.009525551 5 1 -0.001628907 0.001610803 -0.002151918 6 1 -0.001448688 -0.001839020 -0.003386043 7 6 -0.040334480 0.011058227 0.028458127 8 1 -0.009350930 0.005964764 0.005136181 9 6 -0.058654617 0.027141787 0.038852316 10 1 -0.013066414 -0.006187577 0.006014507 11 1 -0.002497129 0.000915103 0.001311820 12 1 0.009108866 -0.002269975 -0.006466486 13 6 0.020901695 -0.004372935 -0.004016819 14 1 0.001715144 -0.001215357 -0.001085651 15 6 0.018972013 0.004887822 -0.000301100 16 6 -0.013600925 0.004979931 0.005113935 17 6 -0.014259115 -0.002879831 0.010508360 18 8 0.003325897 0.001108877 0.000178589 19 8 0.002723972 -0.000921406 -0.001517207 20 8 -0.000488101 -0.001407409 0.000090532 21 1 0.001106762 0.000991444 -0.001089892 22 1 0.000221811 -0.000644627 -0.000641105 23 1 0.000277619 0.001036787 0.000052783 ------------------------------------------------------------------- Cartesian Forces: Max 0.058654617 RMS 0.015003776 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088433626 RMS 0.010833493 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 --- -0.00028 0.00040 0.00304 0.00702 0.01119 Eigenvalues --- 0.01401 0.01579 0.01886 0.02024 0.02190 Eigenvalues --- 0.02844 0.03050 0.03586 0.03971 0.04061 Eigenvalues --- 0.04213 0.04559 0.04633 0.04736 0.04873 Eigenvalues --- 0.04967 0.05363 0.05661 0.05897 0.07362 Eigenvalues --- 0.07517 0.08191 0.08390 0.08720 0.09232 Eigenvalues --- 0.10484 0.11823 0.12777 0.12796 0.13763 Eigenvalues --- 0.17482 0.18017 0.18283 0.20439 0.22797 Eigenvalues --- 0.23347 0.23838 0.25102 0.25544 0.26400 Eigenvalues --- 0.26676 0.29754 0.32887 0.36895 0.37235 Eigenvalues --- 0.37699 0.37937 0.38131 0.38153 0.38319 Eigenvalues --- 0.38383 0.38475 0.40209 0.40293 0.40709 Eigenvalues --- 0.62898 1.03399 1.04742 Eigenvectors required to have negative eigenvalues: R5 R9 D69 D70 D63 1 -0.59519 -0.23609 0.22247 0.21620 -0.18889 D67 D68 D61 D62 D71 1 0.18499 0.17872 -0.14195 -0.14169 0.13209 RFO step: Lambda0=6.019359508D-02 Lambda=-1.00171606D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.08924138 RMS(Int)= 0.00370218 Iteration 2 RMS(Cart)= 0.00459378 RMS(Int)= 0.00112326 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00112321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93359 -0.00624 0.00000 -0.02379 -0.02364 2.90994 R2 2.94540 0.00291 0.00000 -0.00082 -0.00198 2.94342 R3 2.04357 0.00070 0.00000 0.00285 0.00285 2.04642 R4 2.04702 -0.00032 0.00000 -0.00119 -0.00119 2.04582 R5 3.77945 -0.08843 0.00000 0.10622 0.10587 3.88532 R6 2.04049 -0.00227 0.00000 -0.00546 -0.00546 2.03503 R7 2.86556 -0.01266 0.00000 -0.04836 -0.04744 2.81812 R8 2.93356 -0.00957 0.00000 -0.01896 -0.01988 2.91368 R9 3.62574 -0.08289 0.00000 -0.15598 -0.15592 3.46982 R10 2.04049 -0.00090 0.00000 -0.00008 -0.00008 2.04040 R11 2.86562 -0.01625 0.00000 -0.03972 -0.03913 2.82649 R12 2.04356 -0.00001 0.00000 0.00047 0.00047 2.04404 R13 2.04703 -0.00012 0.00000 -0.00104 -0.00104 2.04599 R14 2.04261 -0.00225 0.00000 -0.00922 -0.00922 2.03338 R15 2.90126 -0.00535 0.00000 -0.03678 -0.03868 2.86257 R16 2.86507 -0.00623 0.00000 -0.02806 -0.02836 2.83670 R17 2.04261 -0.00289 0.00000 -0.00424 -0.00424 2.03837 R18 2.86502 -0.00461 0.00000 -0.00837 -0.00871 2.85631 R19 2.02439 -0.00021 0.00000 0.00010 0.00010 2.02449 R20 2.49335 0.00967 0.00000 0.00927 0.01102 2.50437 R21 2.02440 0.00012 0.00000 0.00084 0.00084 2.02524 R22 2.24765 0.00225 0.00000 0.00112 0.00112 2.24878 R23 2.61552 0.00059 0.00000 0.01239 0.01343 2.62896 R24 2.24759 0.00152 0.00000 0.00177 0.00177 2.24936 R25 2.61582 0.00019 0.00000 -0.00227 -0.00121 2.61461 A1 1.90860 0.00149 0.00000 0.01171 0.01179 1.92038 A2 1.89452 -0.00164 0.00000 -0.00786 -0.00781 1.88671 A3 1.92197 -0.00097 0.00000 0.00017 0.00007 1.92204 A4 1.92539 -0.00033 0.00000 -0.00246 -0.00195 1.92345 A5 1.94014 0.00049 0.00000 -0.00192 -0.00246 1.93768 A6 1.87249 0.00087 0.00000 -0.00013 -0.00013 1.87236 A7 1.89548 -0.00903 0.00000 -0.04379 -0.04236 1.85313 A8 1.93749 0.00369 0.00000 0.03737 0.03352 1.97101 A9 1.87643 0.00899 0.00000 0.05649 0.05360 1.93002 A10 1.91731 -0.00075 0.00000 -0.02514 -0.02353 1.89378 A11 1.86161 -0.00621 0.00000 -0.07062 -0.07060 1.79101 A12 1.97241 0.00256 0.00000 0.03970 0.03651 2.00892 A13 1.96578 -0.01425 0.00000 -0.04354 -0.04184 1.92394 A14 1.93750 0.00062 0.00000 0.00081 -0.00031 1.93718 A15 1.87650 0.01377 0.00000 0.04384 0.04245 1.91895 A16 1.76826 0.01086 0.00000 0.00551 0.00557 1.77382 A17 1.94432 -0.01234 0.00000 -0.02025 -0.02093 1.92339 A18 1.97245 0.00005 0.00000 0.00900 0.00960 1.98205 A19 1.90857 -0.00040 0.00000 0.00881 0.00768 1.91625 A20 1.92540 0.00169 0.00000 -0.00017 0.00047 1.92587 A21 1.94017 -0.00041 0.00000 -0.00315 -0.00314 1.93703 A22 1.89448 -0.00398 0.00000 -0.00868 -0.00842 1.88606 A23 1.92201 0.00239 0.00000 0.00231 0.00275 1.92477 A24 1.87249 0.00066 0.00000 0.00050 0.00031 1.87280 A25 1.91277 -0.00245 0.00000 -0.04778 -0.04614 1.86663 A26 1.91647 0.00011 0.00000 -0.04003 -0.04102 1.87544 A27 1.94300 -0.00901 0.00000 -0.02599 -0.02417 1.91882 A28 1.96488 0.00139 0.00000 0.04895 0.04638 2.01126 A29 1.89801 0.00478 0.00000 0.04991 0.04783 1.94585 A30 1.82776 0.00530 0.00000 0.01876 0.01655 1.84431 A31 1.76732 0.01457 0.00000 0.06058 0.06025 1.82757 A32 1.99341 -0.00815 0.00000 -0.03931 -0.04100 1.95240 A33 2.00338 -0.01109 0.00000 -0.07684 -0.07583 1.92755 A34 1.96492 -0.00139 0.00000 0.02151 0.02153 1.98645 A35 1.82780 -0.00191 0.00000 -0.00112 -0.00032 1.82747 A36 1.89803 0.00846 0.00000 0.04000 0.03790 1.93594 A37 2.11241 -0.00130 0.00000 -0.00097 -0.00090 2.11151 A38 2.00222 -0.00067 0.00000 0.01279 0.01165 2.01386 A39 2.16849 0.00196 0.00000 -0.01128 -0.01119 2.15729 A40 2.00217 0.00187 0.00000 0.01386 0.01290 2.01507 A41 2.11244 -0.00202 0.00000 -0.00419 -0.00441 2.10803 A42 2.16850 0.00015 0.00000 -0.00904 -0.00923 2.15926 A43 2.25328 0.00464 0.00000 0.01694 0.01797 2.27125 A44 1.90017 -0.00401 0.00000 -0.01092 -0.01294 1.88723 A45 2.12955 -0.00064 0.00000 -0.00601 -0.00501 2.12454 A46 2.25349 0.00130 0.00000 0.00125 0.00229 2.25578 A47 1.90009 0.00018 0.00000 -0.00275 -0.00483 1.89526 A48 2.12942 -0.00143 0.00000 0.00143 0.00245 2.13186 A49 1.96896 0.00044 0.00000 -0.00386 -0.00500 1.96396 D1 -1.05039 -0.00070 0.00000 -0.00028 0.00123 -1.04916 D2 3.12316 0.00379 0.00000 0.03602 0.03764 -3.12239 D3 0.95764 -0.00786 0.00000 -0.07573 -0.07642 0.88122 D4 3.13142 -0.00019 0.00000 0.00048 0.00136 3.13278 D5 1.02178 0.00431 0.00000 0.03678 0.03777 1.05955 D6 -1.14373 -0.00735 0.00000 -0.07496 -0.07630 -1.22003 D7 1.08632 0.00026 0.00000 0.00513 0.00601 1.09233 D8 -1.02332 0.00476 0.00000 0.04143 0.04242 -0.98089 D9 3.09436 -0.00690 0.00000 -0.07032 -0.07165 3.02271 D10 -0.00017 -0.00247 0.00000 0.02942 0.02916 0.02899 D11 -2.08250 0.00165 0.00000 0.03471 0.03445 -2.04805 D12 2.12569 -0.00001 0.00000 0.03620 0.03575 2.16144 D13 2.08223 -0.00376 0.00000 0.02555 0.02569 2.10792 D14 -0.00010 0.00035 0.00000 0.03083 0.03098 0.03088 D15 -2.07509 -0.00130 0.00000 0.03233 0.03228 -2.04282 D16 -2.12597 -0.00258 0.00000 0.02258 0.02271 -2.10326 D17 2.07488 0.00154 0.00000 0.02786 0.02800 2.10288 D18 -0.00012 -0.00012 0.00000 0.02936 0.02930 0.02918 D19 -3.06095 0.00297 0.00000 -0.05368 -0.05195 -3.11290 D20 1.05539 0.00281 0.00000 -0.05596 -0.05399 1.00140 D21 -0.96053 0.00154 0.00000 -0.03950 -0.03712 -0.99765 D22 -0.93891 0.00134 0.00000 -0.05086 -0.05061 -0.98952 D23 -3.10575 0.00119 0.00000 -0.05315 -0.05265 3.12478 D24 1.16151 -0.00008 0.00000 -0.03669 -0.03578 1.12573 D25 1.20458 0.00015 0.00000 -0.06139 -0.06072 1.14385 D26 -0.96227 -0.00001 0.00000 -0.06367 -0.06276 -1.02503 D27 -2.97819 -0.00127 0.00000 -0.04722 -0.04589 -3.02408 D28 -1.01481 0.00889 0.00000 0.05893 0.06051 -0.95429 D29 2.11431 0.00914 0.00000 0.11340 0.11487 2.22919 D30 1.01561 -0.00025 0.00000 0.00061 0.00045 1.01606 D31 -2.13846 -0.00001 0.00000 0.05508 0.05482 -2.08364 D32 3.12422 -0.00382 0.00000 -0.05425 -0.05480 3.06942 D33 -0.02984 -0.00358 0.00000 0.00022 -0.00044 -0.03028 D34 1.19118 -0.00599 0.00000 0.01258 0.01126 1.20244 D35 -2.99066 -0.00658 0.00000 0.01239 0.01128 -2.97939 D36 -0.94558 -0.00676 0.00000 0.00922 0.00829 -0.93729 D37 -3.12297 -0.00064 0.00000 -0.00589 -0.00624 -3.12920 D38 -1.02162 -0.00123 0.00000 -0.00609 -0.00623 -1.02785 D39 1.02346 -0.00141 0.00000 -0.00925 -0.00921 1.01425 D40 -0.95735 0.00915 0.00000 0.03555 0.03592 -0.92143 D41 1.14399 0.00856 0.00000 0.03535 0.03594 1.17992 D42 -3.09411 0.00838 0.00000 0.03219 0.03295 -3.06116 D43 -1.10506 0.00089 0.00000 -0.06231 -0.06296 -1.16801 D44 3.06184 -0.00274 0.00000 -0.10759 -0.10606 2.95577 D45 0.85272 0.00263 0.00000 -0.05949 -0.06233 0.79039 D46 3.10719 0.00031 0.00000 -0.04664 -0.04723 3.05996 D47 0.99090 -0.00332 0.00000 -0.09192 -0.09034 0.90056 D48 -1.21822 0.00205 0.00000 -0.04381 -0.04660 -1.26483 D49 1.00513 -0.00025 0.00000 -0.05096 -0.05190 0.95322 D50 -1.11116 -0.00389 0.00000 -0.09623 -0.09501 -1.20617 D51 2.96290 0.00148 0.00000 -0.04813 -0.05128 2.91163 D52 -2.11437 -0.00922 0.00000 -0.10495 -0.10500 -2.21937 D53 1.01473 -0.01010 0.00000 -0.05897 -0.05914 0.95559 D54 2.00716 0.00713 0.00000 -0.06740 -0.06755 1.93961 D55 -1.14692 0.00626 0.00000 -0.02142 -0.02169 -1.16861 D56 0.02987 0.00136 0.00000 -0.06697 -0.06699 -0.03712 D57 -3.12422 0.00049 0.00000 -0.02099 -0.02113 3.13785 D58 0.00001 -0.00072 0.00000 0.06694 0.06726 0.06727 D59 2.13616 -0.00211 0.00000 0.06829 0.06850 2.20466 D60 -2.08780 0.00616 0.00000 0.12680 0.12620 -1.96160 D61 -2.13621 0.00140 0.00000 0.12337 0.12511 -2.01110 D62 -0.00006 0.00001 0.00000 0.12472 0.12635 0.12629 D63 2.05916 0.00828 0.00000 0.18323 0.18405 2.24321 D64 2.08782 -0.00829 0.00000 0.02661 0.02770 2.11552 D65 -2.05922 -0.00968 0.00000 0.02796 0.02894 -2.03027 D66 0.00001 -0.00141 0.00000 0.08647 0.08664 0.08665 D67 -1.05007 0.00035 0.00000 -0.16155 -0.16255 -1.21262 D68 2.07085 -0.00020 0.00000 -0.16104 -0.16174 1.90910 D69 1.05902 -0.00522 0.00000 -0.20450 -0.20461 0.85442 D70 -2.10324 -0.00577 0.00000 -0.20400 -0.20380 -2.30705 D71 -3.12000 0.00173 0.00000 -0.11166 -0.11143 3.05175 D72 0.00092 0.00117 0.00000 -0.11115 -0.11063 -0.10971 D73 1.19831 -0.00741 0.00000 -0.07709 -0.07705 1.12126 D74 -1.92261 -0.01001 0.00000 -0.07313 -0.07220 -1.99481 D75 3.11999 0.00383 0.00000 -0.04019 -0.04026 3.07972 D76 -0.00093 0.00122 0.00000 -0.03623 -0.03542 -0.03635 D77 -1.05896 0.00543 0.00000 0.00462 0.00539 -1.05357 D78 2.10331 0.00283 0.00000 0.00857 0.01024 2.11354 D79 0.00002 0.00215 0.00000 0.00637 0.00655 0.00657 D80 -3.12865 0.00191 0.00000 -0.05014 -0.04964 3.10490 D81 3.12866 0.00121 0.00000 0.05412 0.05386 -3.10066 D82 0.00000 0.00098 0.00000 -0.00239 -0.00234 -0.00234 D83 -0.00161 -0.00044 0.00000 0.09491 0.09365 0.09204 D84 3.12106 -0.00086 0.00000 0.09571 0.09471 -3.06742 D85 0.00162 -0.00052 0.00000 -0.03606 -0.03604 -0.03442 D86 -3.12106 -0.00294 0.00000 -0.03244 -0.03161 3.13052 Item Value Threshold Converged? Maximum Force 0.088434 0.000450 NO RMS Force 0.010833 0.000300 NO Maximum Displacement 0.494468 0.001800 NO RMS Displacement 0.089563 0.001200 NO Predicted change in Energy=-1.809644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096527 0.812586 1.547961 2 6 0 -1.304274 1.387674 0.134691 3 6 0 -1.264040 -1.217688 0.038065 4 6 0 -1.097061 -0.744133 1.495862 5 1 0 -1.903989 1.166042 2.177074 6 1 0 -1.921743 -1.139439 2.073457 7 6 0 0.263930 0.696494 -1.001195 8 1 0 0.146864 1.115264 -1.985445 9 6 0 0.239854 -0.816723 -0.936092 10 1 0 0.231115 -1.294202 -1.903274 11 1 0 -1.279416 -2.295801 -0.019067 12 1 0 -1.292897 2.464305 0.113961 13 6 0 -2.464515 -0.569267 -0.574768 14 1 0 -3.226593 -1.155135 -1.047743 15 6 0 -2.484939 0.754720 -0.520544 16 6 0 1.566807 1.108400 -0.379743 17 6 0 1.484314 -1.187363 -0.162425 18 8 0 2.062927 2.185535 -0.281022 19 8 0 1.860889 -2.260452 0.189005 20 8 0 2.176885 -0.028516 0.140466 21 1 0 -3.263547 1.355607 -0.946297 22 1 0 -0.172533 1.186693 1.970227 23 1 0 -0.185375 -1.146542 1.919083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539876 0.000000 3 C 2.535717 2.607464 0.000000 4 C 1.557590 2.537779 1.541852 0.000000 5 H 1.082917 2.140119 3.266047 2.182648 0.000000 6 H 2.183467 3.244438 2.140447 1.081658 2.307876 7 C 2.891801 2.056023 2.660610 3.187945 3.875789 8 H 3.758004 2.583599 3.395278 4.138140 4.640597 9 C 3.257466 2.896597 1.836151 2.776150 4.268398 10 H 4.255845 3.701780 2.451559 3.690630 5.221179 11 H 3.485843 3.686767 1.079735 2.176221 4.146985 12 H 2.196154 1.076891 3.682889 3.498868 2.513038 13 C 2.878696 2.383088 1.495712 2.487572 3.301231 14 H 3.891888 3.399902 2.243771 3.342717 4.187672 15 C 2.491937 1.491286 2.386008 2.870306 2.789952 16 C 3.301045 2.930144 3.687675 3.747795 4.311272 17 C 3.685914 3.807272 2.755824 3.099979 4.742612 18 O 3.900297 3.485319 4.769954 4.661094 4.776822 19 O 4.476231 4.830117 3.297775 3.571634 5.465125 20 O 3.661110 3.758204 3.642057 3.614960 4.714688 21 H 3.348457 2.237925 3.404239 3.881585 3.411711 22 H 1.082603 2.165739 3.271954 2.192684 1.743890 23 H 2.192285 3.295184 2.169517 1.082692 2.892791 6 7 8 9 10 6 H 0.000000 7 C 4.195390 0.000000 8 H 5.083060 1.076021 0.000000 9 C 3.719413 1.514808 2.200537 0.000000 10 H 4.524725 2.185793 2.412339 1.078658 0.000000 11 H 2.475563 3.507182 4.187635 2.310149 2.614411 12 H 4.149945 2.606231 2.881028 3.770554 4.529704 13 C 2.762751 3.037828 3.412763 2.739598 3.091420 14 H 3.383012 3.951512 4.173034 3.484716 3.564691 15 C 3.260961 2.791182 3.033531 3.172792 3.672461 16 C 4.820887 1.501119 2.143493 2.403420 3.142883 17 C 4.074640 2.396203 3.227114 1.511495 2.147668 18 O 5.698826 2.443826 2.778819 3.572992 4.253917 19 O 4.372201 3.565163 4.365957 2.444985 2.822664 20 O 4.665765 2.342739 3.154159 2.352092 3.092710 21 H 4.140603 3.588946 3.573303 4.122249 4.488870 22 H 2.912264 3.043048 3.969188 3.553931 4.617551 23 H 1.743232 3.482338 4.524542 2.905447 3.847815 11 12 13 14 15 11 H 0.000000 12 H 4.761984 0.000000 13 C 2.166606 3.324093 0.000000 14 H 2.480079 4.264866 1.071312 0.000000 15 C 3.318199 2.178587 1.325254 2.115546 0.000000 16 C 4.451928 3.203144 4.370830 5.342893 4.069590 17 C 2.981174 4.596082 4.018124 4.793483 4.433386 18 O 5.596629 3.390469 5.307820 6.302933 4.773646 19 O 3.147390 5.681138 4.706652 5.351051 5.336754 20 O 4.136672 4.272499 4.727216 5.646122 4.773154 21 H 4.257853 2.497362 2.116985 2.513062 1.071709 22 H 4.160558 2.516592 3.848841 4.890765 3.426042 23 H 2.504824 4.186083 3.427392 4.248663 3.854163 16 17 18 19 20 16 C 0.000000 17 C 2.307500 0.000000 18 O 1.190001 3.424222 0.000000 19 O 3.429158 1.190308 4.475327 0.000000 20 O 1.391183 1.383590 2.256693 2.254717 0.000000 21 H 4.869745 5.442732 5.431639 6.373746 5.717967 22 H 2.924687 3.595760 3.326123 4.380681 3.216291 23 H 3.665993 2.668746 4.582364 2.901924 3.161287 21 22 23 21 H 0.000000 22 H 4.253117 0.000000 23 H 4.893494 2.333831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228327 0.637777 1.512375 2 6 0 -1.345161 1.327938 0.140790 3 6 0 -1.210314 -1.257118 -0.172532 4 6 0 -1.172678 -0.907956 1.328793 5 1 0 -2.093466 0.913436 2.102508 6 1 0 -2.025904 -1.373925 1.802989 7 6 0 0.328562 0.780390 -0.920375 8 1 0 0.274101 1.279964 -1.871838 9 6 0 0.350220 -0.732851 -0.985754 10 1 0 0.432401 -1.124396 -1.987474 11 1 0 -1.185097 -2.326191 -0.321780 12 1 0 -1.368284 2.402206 0.212261 13 6 0 -2.380774 -0.590117 -0.822369 14 1 0 -3.083885 -1.152742 -1.402713 15 6 0 -2.449676 0.723105 -0.658058 16 6 0 1.564874 1.171299 -0.164014 17 6 0 1.542750 -1.136047 -0.149141 18 8 0 2.015499 2.248621 0.064931 19 8 0 1.926716 -2.225209 0.139183 20 8 0 2.170579 0.010124 0.305223 21 1 0 -3.212667 1.337754 -1.092350 22 1 0 -0.352858 0.998259 2.037385 23 1 0 -0.283535 -1.321176 1.788025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424639 0.8170371 0.6319245 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.5624466189 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998834 -0.037150 -0.009842 0.029213 Ang= -5.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.637241432 A.U. after 16 cycles NFock= 16 Conv=0.41D-08 -V/T= 2.0030 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 0.009523835 -0.000941163 -0.004239953 2 6 0.039568745 -0.019692281 -0.032273337 3 6 0.042041870 -0.019583475 -0.030085558 4 6 0.009923775 0.004515394 -0.005316166 5 1 -0.000987475 0.000921568 -0.001163908 6 1 -0.000943849 -0.000347243 -0.001515804 7 6 -0.042233145 0.017521466 0.031166156 8 1 -0.005679491 0.004453851 0.003717401 9 6 -0.055578998 0.016457820 0.035182304 10 1 -0.007977515 -0.004851712 0.004014247 11 1 -0.003652170 0.000188931 0.001920027 12 1 0.006351711 -0.001248920 -0.004901679 13 6 0.011466025 0.002167194 -0.002771953 14 1 0.000700578 -0.000697322 -0.000006633 15 6 0.010086412 0.000155369 -0.001714084 16 6 -0.008174704 0.002663521 0.003588577 17 6 -0.007423007 -0.001124491 0.004691067 18 8 0.001764681 0.000449691 0.000469744 19 8 0.001074390 -0.000290483 -0.000327699 20 8 -0.000134383 -0.000965365 0.000516831 21 1 0.000526383 0.000470413 -0.000432634 22 1 0.000115931 -0.000264872 -0.000330055 23 1 -0.000359598 0.000042109 -0.000186891 ------------------------------------------------------------------- Cartesian Forces: Max 0.055578998 RMS 0.014570212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080100221 RMS 0.009019699 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 --- -0.00406 0.00118 0.00324 0.00718 0.01210 Eigenvalues --- 0.01401 0.01607 0.01905 0.02092 0.02243 Eigenvalues --- 0.02863 0.03046 0.03582 0.03965 0.04104 Eigenvalues --- 0.04209 0.04548 0.04629 0.04739 0.04875 Eigenvalues --- 0.04952 0.05380 0.05656 0.05927 0.07368 Eigenvalues --- 0.07567 0.08187 0.08377 0.08712 0.09228 Eigenvalues --- 0.10468 0.11823 0.12760 0.12772 0.13735 Eigenvalues --- 0.17472 0.18018 0.18261 0.20434 0.22787 Eigenvalues --- 0.23338 0.23822 0.25092 0.25528 0.26383 Eigenvalues --- 0.26644 0.29773 0.32854 0.36895 0.37235 Eigenvalues --- 0.37686 0.37937 0.38131 0.38152 0.38319 Eigenvalues --- 0.38383 0.38476 0.40206 0.40293 0.40650 Eigenvalues --- 0.62877 1.03398 1.04740 Eigenvectors required to have negative eigenvalues: R5 R9 D69 D70 D63 1 0.57613 0.30748 -0.21808 -0.21235 0.18207 D67 D68 D61 D62 D29 1 -0.16696 -0.16123 0.14831 0.13721 0.12954 RFO step: Lambda0=6.004276406D-02 Lambda=-7.65189254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.10364532 RMS(Int)= 0.00857573 Iteration 2 RMS(Cart)= 0.00864895 RMS(Int)= 0.00159979 Iteration 3 RMS(Cart)= 0.00009916 RMS(Int)= 0.00159704 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00159704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90994 -0.00281 0.00000 -0.02319 -0.02339 2.88655 R2 2.94342 0.00119 0.00000 -0.00532 -0.00694 2.93648 R3 2.04642 0.00036 0.00000 0.00304 0.00304 2.04945 R4 2.04582 -0.00012 0.00000 -0.00128 -0.00128 2.04454 R5 3.88532 -0.08010 0.00000 0.09781 0.09680 3.98212 R6 2.03503 -0.00109 0.00000 -0.00490 -0.00490 2.03013 R7 2.81812 -0.00538 0.00000 -0.04481 -0.04388 2.77425 R8 2.91368 -0.00481 0.00000 -0.01634 -0.01721 2.89647 R9 3.46982 -0.06975 0.00000 -0.10756 -0.10698 3.36285 R10 2.04040 -0.00024 0.00000 -0.00116 -0.00116 2.03925 R11 2.82649 -0.00742 0.00000 -0.03474 -0.03341 2.79308 R12 2.04404 0.00004 0.00000 0.00091 0.00091 2.04495 R13 2.04599 -0.00039 0.00000 -0.00313 -0.00313 2.04286 R14 2.03338 -0.00105 0.00000 -0.01023 -0.01023 2.02316 R15 2.86257 -0.00046 0.00000 -0.03628 -0.03860 2.82397 R16 2.83670 -0.00356 0.00000 -0.03438 -0.03493 2.80178 R17 2.03837 -0.00139 0.00000 -0.00310 -0.00310 2.03527 R18 2.85631 -0.00221 0.00000 -0.00360 -0.00365 2.85266 R19 2.02449 -0.00011 0.00000 0.00040 0.00040 2.02489 R20 2.50437 0.00338 0.00000 0.00871 0.01127 2.51564 R21 2.02524 0.00005 0.00000 0.00092 0.00092 2.02615 R22 2.24878 0.00118 0.00000 0.00136 0.00136 2.25013 R23 2.62896 0.00049 0.00000 0.01529 0.01612 2.64507 R24 2.24936 0.00051 0.00000 0.00168 0.00168 2.25104 R25 2.61461 -0.00008 0.00000 -0.00179 -0.00056 2.61405 A1 1.92038 0.00078 0.00000 0.01567 0.01516 1.93555 A2 1.88671 -0.00068 0.00000 -0.00776 -0.00755 1.87916 A3 1.92204 -0.00078 0.00000 -0.00081 -0.00073 1.92132 A4 1.92345 -0.00003 0.00000 -0.00297 -0.00208 1.92136 A5 1.93768 0.00020 0.00000 -0.00331 -0.00390 1.93378 A6 1.87236 0.00047 0.00000 -0.00146 -0.00157 1.87079 A7 1.85313 -0.00459 0.00000 -0.03593 -0.03416 1.81896 A8 1.97101 0.00145 0.00000 0.03609 0.03074 2.00175 A9 1.93002 0.00490 0.00000 0.06342 0.05952 1.98954 A10 1.89378 -0.00103 0.00000 -0.04288 -0.04066 1.85312 A11 1.79101 -0.00335 0.00000 -0.08505 -0.08498 1.70603 A12 2.00892 0.00133 0.00000 0.04108 0.03590 2.04481 A13 1.92394 -0.00956 0.00000 -0.04644 -0.04395 1.87999 A14 1.93718 -0.00009 0.00000 0.00590 0.00432 1.94150 A15 1.91895 0.00817 0.00000 0.04234 0.04028 1.95923 A16 1.77382 0.00981 0.00000 0.00792 0.00841 1.78223 A17 1.92339 -0.00897 0.00000 -0.03314 -0.03460 1.88879 A18 1.98205 -0.00025 0.00000 0.01641 0.01705 1.99910 A19 1.91625 -0.00096 0.00000 0.00718 0.00568 1.92193 A20 1.92587 0.00140 0.00000 0.00169 0.00251 1.92838 A21 1.93703 -0.00028 0.00000 -0.00298 -0.00293 1.93410 A22 1.88606 -0.00180 0.00000 -0.00662 -0.00627 1.87979 A23 1.92477 0.00145 0.00000 0.00200 0.00256 1.92733 A24 1.87280 0.00019 0.00000 -0.00159 -0.00183 1.87097 A25 1.86663 -0.00152 0.00000 -0.07036 -0.06731 1.79932 A26 1.87544 0.00083 0.00000 -0.03973 -0.04172 1.83373 A27 1.91882 -0.00636 0.00000 -0.03767 -0.03514 1.88368 A28 2.01126 0.00064 0.00000 0.06259 0.05848 2.06974 A29 1.94585 0.00300 0.00000 0.06118 0.05723 2.00308 A30 1.84431 0.00289 0.00000 0.01762 0.01431 1.85862 A31 1.82757 0.01114 0.00000 0.05643 0.05460 1.88217 A32 1.95240 -0.00648 0.00000 -0.05214 -0.05323 1.89917 A33 1.92755 -0.00702 0.00000 -0.06590 -0.06364 1.86392 A34 1.98645 -0.00055 0.00000 0.03222 0.03256 2.01901 A35 1.82747 -0.00177 0.00000 -0.00706 -0.00666 1.82082 A36 1.93594 0.00493 0.00000 0.03707 0.03470 1.97064 A37 2.11151 -0.00057 0.00000 -0.00146 -0.00199 2.10952 A38 2.01386 -0.00065 0.00000 0.01415 0.01285 2.02671 A39 2.15729 0.00123 0.00000 -0.01489 -0.01537 2.14193 A40 2.01507 0.00070 0.00000 0.01395 0.01204 2.02711 A41 2.10803 -0.00095 0.00000 -0.00448 -0.00509 2.10294 A42 2.15926 0.00023 0.00000 -0.01267 -0.01323 2.14603 A43 2.27125 0.00258 0.00000 0.02018 0.02198 2.29323 A44 1.88723 -0.00195 0.00000 -0.01559 -0.01915 1.86808 A45 2.12454 -0.00064 0.00000 -0.00455 -0.00279 2.12174 A46 2.25578 0.00035 0.00000 0.00006 0.00143 2.25721 A47 1.89526 0.00063 0.00000 -0.00316 -0.00591 1.88935 A48 2.13186 -0.00096 0.00000 0.00286 0.00414 2.13600 A49 1.96396 0.00033 0.00000 -0.00919 -0.01153 1.95243 D1 -1.04916 -0.00036 0.00000 -0.02081 -0.01850 -1.06766 D2 -3.12239 0.00302 0.00000 0.03439 0.03631 -3.08608 D3 0.88122 -0.00438 0.00000 -0.10915 -0.10987 0.77135 D4 3.13278 -0.00037 0.00000 -0.02171 -0.02026 3.11251 D5 1.05955 0.00301 0.00000 0.03349 0.03455 1.09410 D6 -1.22003 -0.00439 0.00000 -0.11005 -0.11163 -1.33166 D7 1.09233 -0.00011 0.00000 -0.01502 -0.01367 1.07867 D8 -0.98089 0.00327 0.00000 0.04017 0.04114 -0.93975 D9 3.02271 -0.00413 0.00000 -0.10336 -0.10503 2.91768 D10 0.02899 -0.00159 0.00000 0.05855 0.05822 0.08721 D11 -2.04805 0.00036 0.00000 0.06119 0.06084 -1.98721 D12 2.16144 -0.00059 0.00000 0.06397 0.06337 2.22481 D13 2.10792 -0.00195 0.00000 0.05690 0.05707 2.16499 D14 0.03088 0.00000 0.00000 0.05954 0.05969 0.09057 D15 -2.04282 -0.00096 0.00000 0.06232 0.06222 -1.98060 D16 -2.10326 -0.00127 0.00000 0.05110 0.05136 -2.05190 D17 2.10288 0.00068 0.00000 0.05373 0.05399 2.15686 D18 0.02918 -0.00027 0.00000 0.05651 0.05651 0.08569 D19 -3.11290 0.00275 0.00000 -0.07027 -0.06859 3.10170 D20 1.00140 0.00240 0.00000 -0.08080 -0.07865 0.92275 D21 -0.99765 0.00179 0.00000 -0.06078 -0.05760 -1.05525 D22 -0.98952 0.00129 0.00000 -0.07142 -0.07173 -1.06125 D23 3.12478 0.00094 0.00000 -0.08195 -0.08180 3.04298 D24 1.12573 0.00034 0.00000 -0.06193 -0.06074 1.06499 D25 1.14385 0.00055 0.00000 -0.08995 -0.08848 1.05538 D26 -1.02503 0.00019 0.00000 -0.10047 -0.09854 -1.12357 D27 -3.02408 -0.00041 0.00000 -0.08046 -0.07749 -3.10157 D28 -0.95429 0.00495 0.00000 0.07486 0.07691 -0.87738 D29 2.22919 0.00532 0.00000 0.15696 0.15908 2.38827 D30 1.01606 0.00000 0.00000 0.01661 0.01566 1.03172 D31 -2.08364 0.00037 0.00000 0.09872 0.09783 -1.98581 D32 3.06942 -0.00275 0.00000 -0.06982 -0.07082 2.99860 D33 -0.03028 -0.00238 0.00000 0.01228 0.01135 -0.01894 D34 1.20244 -0.00670 0.00000 -0.01772 -0.01953 1.18291 D35 -2.97939 -0.00667 0.00000 -0.01547 -0.01697 -2.99636 D36 -0.93729 -0.00667 0.00000 -0.02011 -0.02138 -0.95867 D37 -3.12920 -0.00030 0.00000 -0.03098 -0.03143 3.12255 D38 -1.02785 -0.00026 0.00000 -0.02872 -0.02887 -1.05672 D39 1.01425 -0.00027 0.00000 -0.03337 -0.03329 0.98097 D40 -0.92143 0.00540 0.00000 0.02627 0.02677 -0.89466 D41 1.17992 0.00543 0.00000 0.02852 0.02933 1.20925 D42 -3.06116 0.00543 0.00000 0.02388 0.02491 -3.03624 D43 -1.16801 0.00150 0.00000 -0.08608 -0.08740 -1.25541 D44 2.95577 -0.00137 0.00000 -0.13225 -0.13061 2.82517 D45 0.79039 0.00208 0.00000 -0.09417 -0.09745 0.69293 D46 3.05996 0.00053 0.00000 -0.07720 -0.07821 2.98175 D47 0.90056 -0.00234 0.00000 -0.12337 -0.12142 0.77915 D48 -1.26483 0.00111 0.00000 -0.08529 -0.08826 -1.35309 D49 0.95322 -0.00047 0.00000 -0.08542 -0.08662 0.86660 D50 -1.20617 -0.00334 0.00000 -0.13159 -0.12983 -1.33600 D51 2.91163 0.00011 0.00000 -0.09351 -0.09668 2.81495 D52 -2.21937 -0.00558 0.00000 -0.14090 -0.14106 -2.36044 D53 0.95559 -0.00582 0.00000 -0.06977 -0.06969 0.88590 D54 1.93961 0.00687 0.00000 -0.08897 -0.08927 1.85034 D55 -1.16861 0.00663 0.00000 -0.01784 -0.01790 -1.18651 D56 -0.03712 0.00054 0.00000 -0.08747 -0.08741 -0.12453 D57 3.13785 0.00030 0.00000 -0.01634 -0.01604 3.12181 D58 0.06727 0.00019 0.00000 0.10422 0.10458 0.17185 D59 2.20466 -0.00050 0.00000 0.09742 0.09740 2.30206 D60 -1.96160 0.00407 0.00000 0.15698 0.15607 -1.80553 D61 -2.01110 0.00113 0.00000 0.18293 0.18548 -1.82562 D62 0.12629 0.00044 0.00000 0.17613 0.17830 0.30459 D63 2.24321 0.00502 0.00000 0.23568 0.23698 2.48019 D64 2.11552 -0.00531 0.00000 0.05059 0.05190 2.16742 D65 -2.03027 -0.00600 0.00000 0.04380 0.04472 -1.98555 D66 0.08665 -0.00142 0.00000 0.10335 0.10340 0.19005 D67 -1.21262 0.00083 0.00000 -0.20305 -0.20478 -1.41739 D68 1.90910 0.00049 0.00000 -0.20095 -0.20232 1.70679 D69 0.85442 -0.00328 0.00000 -0.27653 -0.27693 0.57748 D70 -2.30705 -0.00362 0.00000 -0.27443 -0.27448 -2.58152 D71 3.05175 0.00140 0.00000 -0.14776 -0.14727 2.90448 D72 -0.10971 0.00107 0.00000 -0.14566 -0.14481 -0.25452 D73 1.12126 -0.00630 0.00000 -0.07058 -0.06981 1.05145 D74 -1.99481 -0.00733 0.00000 -0.05961 -0.05753 -2.05234 D75 3.07972 0.00258 0.00000 -0.03785 -0.03791 3.04181 D76 -0.03635 0.00155 0.00000 -0.02688 -0.02563 -0.06198 D77 -1.05357 0.00357 0.00000 0.01758 0.01838 -1.03519 D78 2.11354 0.00254 0.00000 0.02855 0.03066 2.14420 D79 0.00657 0.00157 0.00000 0.01260 0.01256 0.01914 D80 3.10490 0.00116 0.00000 -0.07196 -0.07159 3.03330 D81 -3.10066 0.00136 0.00000 0.08551 0.08509 -3.01558 D82 -0.00234 0.00096 0.00000 0.00095 0.00093 -0.00141 D83 0.09204 -0.00024 0.00000 0.13497 0.13280 0.22484 D84 -3.06742 -0.00050 0.00000 0.13721 0.13533 -2.93208 D85 -0.03442 -0.00085 0.00000 -0.06763 -0.06714 -0.10156 D86 3.13052 -0.00181 0.00000 -0.05755 -0.05586 3.07466 Item Value Threshold Converged? Maximum Force 0.080100 0.000450 NO RMS Force 0.009020 0.000300 NO Maximum Displacement 0.539607 0.001800 NO RMS Displacement 0.107397 0.001200 NO Predicted change in Energy=-7.180991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021593 0.747655 1.562904 2 6 0 -1.319335 1.389604 0.209204 3 6 0 -1.269740 -1.231026 0.005443 4 6 0 -1.063722 -0.802445 1.462559 5 1 0 -1.771675 1.096000 2.264490 6 1 0 -1.888410 -1.197199 2.041428 7 6 0 0.223320 0.691572 -1.045167 8 1 0 -0.025251 1.117605 -1.995384 9 6 0 0.199077 -0.795536 -0.899925 10 1 0 0.218465 -1.354750 -1.820182 11 1 0 -1.282831 -2.306038 -0.087744 12 1 0 -1.253171 2.461789 0.196706 13 6 0 -2.419485 -0.546397 -0.622210 14 1 0 -3.125269 -1.090399 -1.217268 15 6 0 -2.447096 0.779425 -0.505680 16 6 0 1.514676 1.148825 -0.478131 17 6 0 1.372476 -1.102212 -0.001109 18 8 0 2.081072 2.193605 -0.551909 19 8 0 1.707698 -2.141598 0.474553 20 8 0 2.039558 0.081266 0.259442 21 1 0 -3.174773 1.393301 -0.998874 22 1 0 -0.060536 1.082889 1.929715 23 1 0 -0.157318 -1.237878 1.859375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527499 0.000000 3 C 2.530305 2.629007 0.000000 4 C 1.553916 2.537975 1.532746 0.000000 5 H 1.084523 2.124856 3.281811 2.179079 0.000000 6 H 2.182388 3.220627 2.128176 1.082141 2.306978 7 C 2.890500 2.107245 2.651301 3.190181 3.885537 8 H 3.713620 2.570768 3.326880 4.089302 4.604019 9 C 3.152301 2.882808 1.779541 2.678813 4.180347 10 H 4.171705 3.743623 2.358595 3.567272 5.162497 11 H 3.481082 3.707733 1.079123 2.170770 4.164834 12 H 2.204173 1.074297 3.697802 3.506209 2.531789 13 C 2.898862 2.376906 1.478032 2.499983 3.383809 14 H 3.941225 3.383288 2.226609 3.393283 4.328417 15 C 2.512391 1.468067 2.385230 2.879236 2.868842 16 C 3.280155 2.926094 3.694659 3.771190 4.280755 17 C 3.405834 3.674129 2.645362 2.857839 4.455419 18 O 4.023647 3.576099 4.823555 4.787916 4.896989 19 O 4.120839 4.658618 3.148705 3.232685 5.078578 20 O 3.393189 3.605057 3.569044 3.443659 4.424410 21 H 3.408189 2.214073 3.394834 3.916183 3.564634 22 H 1.081925 2.153789 3.243332 2.186116 1.743630 23 H 2.185682 3.313157 2.162081 1.081033 2.866575 6 7 8 9 10 6 H 0.000000 7 C 4.189741 0.000000 8 H 5.012538 1.070610 0.000000 9 C 3.629117 1.494381 2.215957 0.000000 10 H 4.401792 2.188174 2.490509 1.077018 0.000000 11 H 2.475808 3.488670 4.116058 2.266563 2.481971 12 H 4.146652 2.618385 2.849540 3.731192 4.560649 13 C 2.792947 2.948878 3.222867 2.645008 3.007882 14 H 3.487166 3.797116 3.884696 3.352451 3.407924 15 C 3.272144 2.725782 2.863375 3.104539 3.658939 16 C 4.840764 1.482636 2.162038 2.385215 3.122363 17 C 3.848942 2.372399 3.295203 1.509564 2.168996 18 O 5.829215 2.439395 2.770920 3.549364 4.203409 19 O 4.034721 3.541155 4.441409 2.444792 2.846533 20 O 4.498764 2.318016 3.228262 2.345268 3.115021 21 H 4.196291 3.470102 3.314895 4.022893 4.443017 22 H 2.924450 3.013906 3.925412 3.406280 4.481256 23 H 1.741114 3.507710 4.519393 2.817166 3.700542 11 12 13 14 15 11 H 0.000000 12 H 4.776397 0.000000 13 C 2.161937 3.328678 0.000000 14 H 2.479553 4.257007 1.071524 0.000000 15 C 3.324194 2.179255 1.331220 2.112467 0.000000 16 C 4.462570 3.136918 4.286276 5.204761 3.979051 17 C 2.916738 4.431168 3.882482 4.659280 4.287688 18 O 5.637206 3.427758 5.269495 6.191395 4.744086 19 O 3.047373 5.480430 4.558640 5.227317 5.172575 20 O 4.105853 4.063605 4.588500 5.498082 4.604660 21 H 4.253788 2.502725 2.115364 2.493775 1.072194 22 H 4.129041 2.515366 3.838169 4.900946 3.423289 23 H 2.489783 4.201535 3.428383 4.277408 3.860838 16 17 18 19 20 16 C 0.000000 17 C 2.305415 0.000000 18 O 1.190720 3.415831 0.000000 19 O 3.430998 1.191198 4.470685 0.000000 20 O 1.399713 1.383295 2.263182 2.257770 0.000000 21 H 4.724603 5.282101 5.335183 6.205241 5.522141 22 H 2.878083 3.249041 3.461016 3.954929 2.864167 23 H 3.735753 2.412483 4.753921 2.492534 3.020959 21 22 23 21 H 0.000000 22 H 4.286195 0.000000 23 H 4.919118 2.323849 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048061 0.436498 1.608076 2 6 0 -1.213526 1.375838 0.414965 3 6 0 -1.301843 -1.135245 -0.358561 4 6 0 -1.172873 -1.048048 1.166259 5 1 0 -1.823540 0.677635 2.326877 6 1 0 -2.057198 -1.498534 1.597607 7 6 0 0.369354 0.857009 -0.875690 8 1 0 0.212372 1.495278 -1.720778 9 6 0 0.248976 -0.620632 -1.063473 10 1 0 0.299695 -0.967364 -2.081889 11 1 0 -1.370704 -2.160844 -0.687059 12 1 0 -1.084644 2.417749 0.642836 13 6 0 -2.363696 -0.250368 -0.882049 14 1 0 -3.056850 -0.600659 -1.620287 15 6 0 -2.322456 1.017304 -0.477755 16 6 0 1.642601 1.086906 -0.151676 17 6 0 1.337482 -1.197885 -0.191280 18 8 0 2.272330 2.079522 0.037978 19 8 0 1.578128 -2.336875 0.061193 20 8 0 2.052338 -0.149794 0.360072 21 1 0 -2.977391 1.773927 -0.862698 22 1 0 -0.096947 0.614606 2.092041 23 1 0 -0.322921 -1.622886 1.506516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427918 0.8580226 0.6601257 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8074651417 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.28D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997718 -0.050334 -0.008831 0.044118 Ang= -7.74 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.643180117 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0026 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 0.004853825 0.001305484 0.000145560 2 6 0.045273429 -0.020345677 -0.036325758 3 6 0.044533275 -0.013227527 -0.027123317 4 6 0.000666799 0.003224354 0.000440704 5 1 -0.000324536 0.000261948 -0.000438925 6 1 -0.000871478 0.001195641 -0.000080762 7 6 -0.040714474 0.022621762 0.033353045 8 1 -0.001061095 0.002003880 0.000937436 9 6 -0.048911674 0.003987212 0.029610096 10 1 -0.002448956 -0.002577778 0.001705576 11 1 -0.004706632 -0.000215830 0.001984185 12 1 0.002633429 -0.000206430 -0.002783682 13 6 0.002548542 0.006323457 -0.001523617 14 1 -0.000900586 -0.000860489 0.001875581 15 6 0.002595302 -0.003858823 -0.004164779 16 6 -0.003518071 0.001436468 0.002214106 17 6 0.000735216 0.000416441 -0.001821077 18 8 0.000087619 0.000663646 0.001808861 19 8 0.001031383 0.000112882 -0.000459702 20 8 0.001427955 -0.001495580 0.000022598 21 1 -0.000425295 0.000144771 0.000915657 22 1 0.000099486 -0.000156450 -0.000453790 23 1 -0.002603463 -0.000753364 0.000162002 ------------------------------------------------------------------- Cartesian Forces: Max 0.048911674 RMS 0.013976875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067087088 RMS 0.006836585 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 --- -0.00985 0.00166 0.00374 0.00711 0.01278 Eigenvalues --- 0.01413 0.01598 0.01904 0.02146 0.02500 Eigenvalues --- 0.02922 0.03033 0.03562 0.03932 0.04189 Eigenvalues --- 0.04240 0.04510 0.04613 0.04720 0.04858 Eigenvalues --- 0.04963 0.05397 0.05633 0.06003 0.07365 Eigenvalues --- 0.07683 0.08172 0.08340 0.08700 0.09216 Eigenvalues --- 0.10449 0.11816 0.12652 0.12675 0.13609 Eigenvalues --- 0.17435 0.17966 0.18189 0.20412 0.22740 Eigenvalues --- 0.23301 0.23755 0.25038 0.25446 0.26311 Eigenvalues --- 0.26514 0.29772 0.32707 0.36897 0.37237 Eigenvalues --- 0.37618 0.37937 0.38129 0.38147 0.38319 Eigenvalues --- 0.38383 0.38476 0.40185 0.40292 0.40467 Eigenvalues --- 0.62789 1.03391 1.04734 Eigenvectors required to have negative eigenvalues: R5 R9 D69 D70 D61 1 -0.51532 -0.36660 0.21617 0.20333 -0.16950 D63 D67 D62 D29 D68 1 -0.16433 0.14171 -0.14010 -0.13949 0.12887 RFO step: Lambda0=5.018506507D-02 Lambda=-5.42810741D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13250572 RMS(Int)= 0.01498325 Iteration 2 RMS(Cart)= 0.01320983 RMS(Int)= 0.00228318 Iteration 3 RMS(Cart)= 0.00031949 RMS(Int)= 0.00225934 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00225934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88655 0.00016 0.00000 -0.01670 -0.01626 2.87030 R2 2.93648 0.00046 0.00000 -0.00587 -0.00531 2.93117 R3 2.04945 0.00002 0.00000 0.00237 0.00237 2.05182 R4 2.04454 -0.00011 0.00000 -0.00199 -0.00199 2.04255 R5 3.98212 -0.06709 0.00000 -0.05553 -0.05721 3.92490 R6 2.03013 -0.00001 0.00000 -0.00182 -0.00182 2.02831 R7 2.77425 0.00075 0.00000 -0.02304 -0.02382 2.75043 R8 2.89647 0.00067 0.00000 -0.00029 -0.00010 2.89638 R9 3.36285 -0.04856 0.00000 0.04274 0.04351 3.40635 R10 2.03925 0.00010 0.00000 -0.00436 -0.00436 2.03488 R11 2.79308 -0.00028 0.00000 -0.01303 -0.01084 2.78223 R12 2.04495 0.00018 0.00000 0.00202 0.00202 2.04697 R13 2.04286 -0.00182 0.00000 -0.01219 -0.01219 2.03067 R14 2.02316 0.00021 0.00000 -0.00785 -0.00785 2.01531 R15 2.82397 0.00527 0.00000 -0.00445 -0.00636 2.81761 R16 2.80178 -0.00049 0.00000 -0.03483 -0.03502 2.76676 R17 2.03527 -0.00016 0.00000 0.00048 0.00048 2.03575 R18 2.85266 0.00101 0.00000 0.01988 0.02049 2.87316 R19 2.02489 -0.00001 0.00000 0.00092 0.00092 2.02581 R20 2.51564 -0.00242 0.00000 0.00114 0.00270 2.51834 R21 2.02615 -0.00005 0.00000 0.00069 0.00069 2.02684 R22 2.25013 0.00051 0.00000 0.00166 0.00166 2.25180 R23 2.64507 0.00034 0.00000 0.01010 0.00925 2.65432 R24 2.25104 0.00001 0.00000 0.00137 0.00137 2.25241 R25 2.61405 -0.00033 0.00000 -0.00136 -0.00173 2.61231 A1 1.93555 0.00022 0.00000 0.01488 0.01158 1.94712 A2 1.87916 -0.00020 0.00000 -0.00897 -0.00808 1.87108 A3 1.92132 -0.00036 0.00000 0.00217 0.00330 1.92462 A4 1.92136 0.00003 0.00000 -0.00527 -0.00365 1.91772 A5 1.93378 0.00005 0.00000 -0.00217 -0.00192 1.93186 A6 1.87079 0.00025 0.00000 -0.00144 -0.00196 1.86882 A7 1.81896 0.00098 0.00000 0.01785 0.01763 1.83659 A8 2.00175 -0.00020 0.00000 0.02743 0.02517 2.02693 A9 1.98954 0.00102 0.00000 0.05891 0.05608 2.04562 A10 1.85312 -0.00171 0.00000 -0.07418 -0.07176 1.78136 A11 1.70603 -0.00110 0.00000 -0.09785 -0.09850 1.60753 A12 2.04481 0.00056 0.00000 0.02543 0.01719 2.06200 A13 1.87999 -0.00364 0.00000 -0.01245 -0.01356 1.86643 A14 1.94150 -0.00033 0.00000 0.02400 0.02450 1.96600 A15 1.95923 0.00230 0.00000 0.01489 0.01310 1.97233 A16 1.78223 0.00832 0.00000 0.02750 0.02872 1.81095 A17 1.88879 -0.00589 0.00000 -0.06980 -0.07060 1.81818 A18 1.99910 -0.00082 0.00000 0.01055 0.01017 2.00927 A19 1.92193 -0.00157 0.00000 -0.00269 -0.00659 1.91534 A20 1.92838 0.00138 0.00000 0.00815 0.00921 1.93759 A21 1.93410 -0.00041 0.00000 -0.00527 -0.00406 1.93004 A22 1.87979 0.00019 0.00000 -0.00470 -0.00342 1.87637 A23 1.92733 0.00088 0.00000 0.01033 0.01147 1.93880 A24 1.87097 -0.00041 0.00000 -0.00572 -0.00632 1.86465 A25 1.79932 -0.00133 0.00000 -0.11889 -0.11337 1.68595 A26 1.83373 0.00209 0.00000 -0.00952 -0.01560 1.81812 A27 1.88368 -0.00345 0.00000 -0.03982 -0.03575 1.84793 A28 2.06974 0.00013 0.00000 0.06672 0.06252 2.13226 A29 2.00308 0.00109 0.00000 0.05825 0.04981 2.05289 A30 1.85862 0.00098 0.00000 0.01994 0.01730 1.87592 A31 1.88217 0.00586 0.00000 0.00638 0.00127 1.88344 A32 1.89917 -0.00392 0.00000 -0.05451 -0.05295 1.84623 A33 1.86392 0.00011 0.00000 0.05950 0.06331 1.92723 A34 2.01901 0.00024 0.00000 0.03101 0.03276 2.05178 A35 1.82082 -0.00254 0.00000 -0.03160 -0.03225 1.78857 A36 1.97064 0.00063 0.00000 -0.00491 -0.00522 1.96542 A37 2.10952 -0.00030 0.00000 -0.00751 -0.00946 2.10006 A38 2.02671 -0.00031 0.00000 0.01482 0.01489 2.04160 A39 2.14193 0.00061 0.00000 -0.01622 -0.01837 2.12356 A40 2.02711 0.00001 0.00000 0.00601 0.00248 2.02960 A41 2.10294 -0.00033 0.00000 -0.00441 -0.00561 2.09733 A42 2.14603 0.00031 0.00000 -0.01445 -0.01573 2.13031 A43 2.29323 0.00088 0.00000 0.02104 0.02338 2.31661 A44 1.86808 0.00016 0.00000 -0.02040 -0.02543 1.84265 A45 2.12174 -0.00102 0.00000 -0.00025 0.00215 2.12389 A46 2.25721 -0.00022 0.00000 -0.00119 0.00044 2.25766 A47 1.88935 0.00185 0.00000 0.00671 0.00351 1.89286 A48 2.13600 -0.00163 0.00000 -0.00524 -0.00376 2.13225 A49 1.95243 0.00012 0.00000 -0.01794 -0.02209 1.93034 D1 -1.06766 -0.00052 0.00000 -0.07350 -0.07098 -1.13864 D2 -3.08608 0.00102 0.00000 -0.00881 -0.00760 -3.09368 D3 0.77135 -0.00089 0.00000 -0.15487 -0.15542 0.61593 D4 3.11251 -0.00057 0.00000 -0.07023 -0.06823 3.04428 D5 1.09410 0.00098 0.00000 -0.00554 -0.00486 1.08924 D6 -1.33166 -0.00093 0.00000 -0.15160 -0.15268 -1.48433 D7 1.07867 -0.00056 0.00000 -0.06459 -0.06308 1.01559 D8 -0.93975 0.00099 0.00000 0.00011 0.00030 -0.93945 D9 2.91768 -0.00092 0.00000 -0.14595 -0.14752 2.77016 D10 0.08721 -0.00012 0.00000 0.13353 0.13346 0.22067 D11 -1.98721 -0.00024 0.00000 0.13595 0.13612 -1.85109 D12 2.22481 -0.00036 0.00000 0.14120 0.14072 2.36552 D13 2.16499 -0.00021 0.00000 0.12839 0.12834 2.29333 D14 0.09057 -0.00033 0.00000 0.13081 0.13101 0.22158 D15 -1.98060 -0.00044 0.00000 0.13606 0.13560 -1.84500 D16 -2.05190 0.00015 0.00000 0.12194 0.12246 -1.92945 D17 2.15686 0.00004 0.00000 0.12436 0.12512 2.28199 D18 0.08569 -0.00008 0.00000 0.12961 0.12972 0.21541 D19 3.10170 0.00178 0.00000 -0.12248 -0.12374 2.97796 D20 0.92275 0.00131 0.00000 -0.13565 -0.13677 0.78598 D21 -1.05525 0.00071 0.00000 -0.13663 -0.13450 -1.18975 D22 -1.06125 0.00123 0.00000 -0.11747 -0.12046 -1.18171 D23 3.04298 0.00075 0.00000 -0.13064 -0.13349 2.90949 D24 1.06499 0.00015 0.00000 -0.13162 -0.13122 0.93377 D25 1.05538 0.00080 0.00000 -0.15583 -0.15360 0.90178 D26 -1.12357 0.00033 0.00000 -0.16900 -0.16664 -1.29021 D27 -3.10157 -0.00028 0.00000 -0.16998 -0.16436 3.01725 D28 -0.87738 0.00026 0.00000 0.06861 0.07051 -0.80688 D29 2.38827 0.00029 0.00000 0.18135 0.18425 2.57252 D30 1.03172 0.00111 0.00000 0.05575 0.05206 1.08379 D31 -1.98581 0.00114 0.00000 0.16849 0.16581 -1.82000 D32 2.99860 -0.00138 0.00000 -0.08262 -0.08424 2.91435 D33 -0.01894 -0.00135 0.00000 0.03012 0.02950 0.01057 D34 1.18291 -0.00773 0.00000 -0.12057 -0.12170 1.06121 D35 -2.99636 -0.00685 0.00000 -0.11513 -0.11646 -3.11282 D36 -0.95867 -0.00674 0.00000 -0.11907 -0.11980 -1.07846 D37 3.12255 -0.00003 0.00000 -0.08301 -0.08289 3.03966 D38 -1.05672 0.00085 0.00000 -0.07757 -0.07765 -1.13437 D39 0.98097 0.00096 0.00000 -0.08151 -0.08098 0.89998 D40 -0.89466 0.00052 0.00000 -0.03534 -0.03454 -0.92920 D41 1.20925 0.00140 0.00000 -0.02990 -0.02930 1.17996 D42 -3.03624 0.00150 0.00000 -0.03384 -0.03263 -3.06887 D43 -1.25541 0.00254 0.00000 -0.10443 -0.10273 -1.35814 D44 2.82517 0.00093 0.00000 -0.11173 -0.11019 2.71497 D45 0.69293 0.00234 0.00000 -0.10997 -0.10917 0.58376 D46 2.98175 0.00048 0.00000 -0.13930 -0.13836 2.84339 D47 0.77915 -0.00113 0.00000 -0.14660 -0.14583 0.63332 D48 -1.35309 0.00028 0.00000 -0.14484 -0.14480 -1.49789 D49 0.86660 -0.00021 0.00000 -0.13411 -0.13231 0.73430 D50 -1.33600 -0.00183 0.00000 -0.14141 -0.13977 -1.47578 D51 2.81495 -0.00041 0.00000 -0.13965 -0.13875 2.67620 D52 -2.36044 -0.00074 0.00000 -0.15183 -0.15218 -2.51262 D53 0.88590 -0.00077 0.00000 -0.05843 -0.05776 0.82814 D54 1.85034 0.00619 0.00000 -0.10019 -0.09916 1.75118 D55 -1.18651 0.00616 0.00000 -0.00680 -0.00474 -1.19124 D56 -0.12453 0.00016 0.00000 -0.09538 -0.09505 -0.21958 D57 3.12181 0.00013 0.00000 -0.00199 -0.00063 3.12118 D58 0.17185 0.00108 0.00000 0.16487 0.16548 0.33733 D59 2.30206 0.00065 0.00000 0.11993 0.11939 2.42145 D60 -1.80553 -0.00032 0.00000 0.10952 0.10853 -1.69700 D61 -1.82562 0.00118 0.00000 0.28550 0.28870 -1.53692 D62 0.30459 0.00075 0.00000 0.24055 0.24261 0.54720 D63 2.48019 -0.00022 0.00000 0.23015 0.23175 2.71194 D64 2.16742 -0.00145 0.00000 0.12427 0.12551 2.29293 D65 -1.98555 -0.00188 0.00000 0.07933 0.07942 -1.90614 D66 0.19005 -0.00285 0.00000 0.06893 0.06856 0.25860 D67 -1.41739 0.00251 0.00000 -0.19540 -0.20024 -1.61763 D68 1.70679 0.00342 0.00000 -0.16912 -0.17434 1.53245 D69 0.57748 -0.00077 0.00000 -0.33564 -0.33670 0.24078 D70 -2.58152 0.00015 0.00000 -0.30935 -0.31080 -2.89232 D71 2.90448 0.00122 0.00000 -0.17587 -0.17418 2.73030 D72 -0.25452 0.00214 0.00000 -0.14958 -0.14828 -0.40280 D73 1.05145 -0.00306 0.00000 0.02782 0.03206 1.08351 D74 -2.05234 -0.00293 0.00000 0.01929 0.02531 -2.02703 D75 3.04181 0.00245 0.00000 0.04560 0.04433 3.08614 D76 -0.06198 0.00257 0.00000 0.03707 0.03758 -0.02440 D77 -1.03519 0.00133 0.00000 0.05888 0.05927 -0.97592 D78 2.14420 0.00146 0.00000 0.05035 0.05252 2.19672 D79 0.01914 0.00094 0.00000 0.03176 0.03174 0.05088 D80 3.03330 0.00086 0.00000 -0.08320 -0.08351 2.94979 D81 -3.01558 0.00097 0.00000 0.12644 0.12690 -2.88868 D82 -0.00141 0.00089 0.00000 0.01147 0.01165 0.01024 D83 0.22484 -0.00061 0.00000 0.17603 0.17193 0.39677 D84 -2.93208 0.00021 0.00000 0.19946 0.19460 -2.73749 D85 -0.10156 -0.00114 0.00000 -0.13377 -0.13169 -0.23324 D86 3.07466 -0.00105 0.00000 -0.14166 -0.13794 2.93671 Item Value Threshold Converged? Maximum Force 0.067087 0.000450 NO RMS Force 0.006837 0.000300 NO Maximum Displacement 0.656096 0.001800 NO RMS Displacement 0.137855 0.001200 NO Predicted change in Energy=-1.195929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945750 0.648248 1.597539 2 6 0 -1.269892 1.351984 0.291119 3 6 0 -1.325358 -1.278956 0.015494 4 6 0 -1.156343 -0.884508 1.486888 5 1 0 -1.606465 1.057893 2.355534 6 1 0 -2.052449 -1.192404 2.011809 7 6 0 0.148136 0.667895 -1.063511 8 1 0 -0.298373 1.093239 -1.933591 9 6 0 0.192560 -0.804540 -0.833091 10 1 0 0.256071 -1.442758 -1.698629 11 1 0 -1.374607 -2.345457 -0.124784 12 1 0 -1.105293 2.412449 0.271853 13 6 0 -2.376995 -0.509183 -0.669458 14 1 0 -2.993979 -0.976730 -1.411038 15 6 0 -2.365246 0.812749 -0.501220 16 6 0 1.428009 1.221676 -0.617579 17 6 0 1.388137 -0.956050 0.093884 18 8 0 2.020693 2.216353 -0.899100 19 8 0 1.819730 -1.936408 0.616667 20 8 0 1.939546 0.293943 0.304680 21 1 0 -2.976867 1.467162 -1.091174 22 1 0 0.066212 0.873554 1.903238 23 1 0 -0.335341 -1.412093 1.936706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518896 0.000000 3 C 2.522119 2.645920 0.000000 4 C 1.551107 2.538632 1.532696 0.000000 5 H 1.085775 2.112246 3.318987 2.174874 0.000000 6 H 2.187328 3.169714 2.126365 1.083212 2.319674 7 C 2.877179 2.076970 2.669394 3.258244 3.862718 8 H 3.617457 2.441338 3.237429 4.043176 4.484300 9 C 3.051935 2.837818 1.802565 2.684816 4.107612 10 H 4.084288 3.754762 2.337940 3.529033 5.114541 11 H 3.480314 3.722233 1.076814 2.186207 4.217645 12 H 2.212533 1.073335 3.706834 3.514091 2.535295 13 C 2.920168 2.369036 1.472294 2.506130 3.492853 14 H 3.985892 3.360465 2.215995 3.432694 4.500217 15 C 2.539059 1.455465 2.392404 2.880053 2.965955 16 C 3.297014 2.849803 3.772926 3.942546 4.251383 17 C 3.206522 3.525768 2.733764 2.901716 4.258951 18 O 4.182337 3.604400 4.924401 5.040023 5.009086 19 O 3.910299 4.523856 3.268827 3.274262 4.871171 20 O 3.181501 3.379367 3.635551 3.517227 4.166990 21 H 3.467742 2.199492 3.390187 3.935869 3.731662 22 H 1.080871 2.147788 3.183291 2.181460 1.742527 23 H 2.175463 3.349846 2.165390 1.074582 2.809271 6 7 8 9 10 6 H 0.000000 7 C 4.214366 0.000000 8 H 4.885400 1.066456 0.000000 9 C 3.644717 1.491017 2.248039 0.000000 10 H 4.377133 2.206780 2.606510 1.077270 0.000000 11 H 2.520721 3.504318 4.031712 2.309142 2.439460 12 H 4.113334 2.529378 2.693589 3.640652 4.538583 13 C 2.785913 2.813730 2.913153 2.591645 2.977212 14 H 3.556526 3.563489 3.438623 3.243101 3.295864 15 C 3.230139 2.579582 2.530282 3.044361 3.659563 16 C 4.985484 1.464105 2.174575 2.382925 3.105047 17 C 3.946129 2.348267 3.339844 1.520409 2.175215 18 O 6.056691 2.435410 2.776620 3.531603 4.140317 19 O 4.182551 3.521309 4.490984 2.455730 2.837132 20 O 4.589067 2.284937 3.264508 2.356512 3.140615 21 H 4.190030 3.225715 2.832635 3.908005 4.391870 22 H 2.961198 2.974996 3.860368 3.212392 4.286582 23 H 1.732733 3.682581 4.610560 2.884368 3.683255 11 12 13 14 15 11 H 0.000000 12 H 4.782000 0.000000 13 C 2.161794 3.322533 0.000000 14 H 2.479966 4.229160 1.072013 0.000000 15 C 3.331267 2.178110 1.332647 2.103642 0.000000 16 C 4.563107 2.937116 4.180505 5.001654 3.817008 17 C 3.100165 4.194717 3.867635 4.633375 4.191740 18 O 5.739141 3.343857 5.178894 5.966975 4.622215 19 O 3.304672 5.252353 4.615581 5.310779 5.130455 20 O 4.258459 3.709473 4.497386 5.375683 4.410201 21 H 4.247025 2.500840 2.107992 2.464795 1.072559 22 H 4.068275 2.530224 3.807884 4.875730 3.420103 23 H 2.490177 4.241660 3.431572 4.297126 3.874781 16 17 18 19 20 16 C 0.000000 17 C 2.291344 0.000000 18 O 1.191600 3.383826 0.000000 19 O 3.413254 1.191922 4.425309 0.000000 20 O 1.404607 1.382377 2.269655 2.255251 0.000000 21 H 4.437059 5.131236 5.057053 6.124407 5.243660 22 H 2.886208 2.892870 3.670995 3.553305 2.529963 23 H 4.070690 2.564049 5.172844 2.581034 3.278594 21 22 23 21 H 0.000000 22 H 4.310360 0.000000 23 H 4.943261 2.320894 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 -0.968794 0.157363 1.646547 2 6 0 -1.035015 1.317412 0.668310 3 6 0 -1.470089 -0.996154 -0.539589 4 6 0 -1.402718 -1.174891 0.981158 5 1 0 -1.635991 0.393194 2.470039 6 1 0 -2.387632 -1.474616 1.317994 7 6 0 0.397755 0.896286 -0.775167 8 1 0 0.120471 1.671603 -1.452901 9 6 0 0.186488 -0.545862 -1.089346 10 1 0 0.243421 -0.844328 -2.122877 11 1 0 -1.669623 -1.919159 -1.057059 12 1 0 -0.705819 2.268897 1.040271 13 6 0 -2.307838 0.143423 -0.948477 14 1 0 -2.905823 0.084559 -1.836261 15 6 0 -2.108297 1.298549 -0.314588 16 6 0 1.692151 1.014588 -0.101262 17 6 0 1.235705 -1.227396 -0.225460 18 8 0 2.459885 1.917483 0.022329 19 8 0 1.449518 -2.389907 -0.072064 20 8 0 1.949190 -0.252824 0.446936 21 1 0 -2.542410 2.217856 -0.656351 22 1 0 0.026580 0.071698 2.059068 23 1 0 -0.728004 -1.967630 1.247716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2465883 0.8706107 0.6718465 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4632356166 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.25D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997644 -0.055471 0.001604 0.040327 Ang= -7.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.638950094 A.U. after 16 cycles NFock= 16 Conv=0.42D-08 -V/T= 2.0024 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 -0.000653262 0.002800063 0.004746980 2 6 0.049551910 -0.018703983 -0.043089471 3 6 0.047824464 -0.000939650 -0.022314437 4 6 -0.005424336 0.001563528 -0.002576651 5 1 0.000378470 -0.000611009 0.000387278 6 1 -0.001105748 0.002816929 -0.000111548 7 6 -0.041325595 0.023920363 0.035334858 8 1 0.006648642 -0.002695965 -0.005379276 9 6 -0.041535387 0.000967550 0.026782154 10 1 -0.000066413 0.000883544 -0.000188884 11 1 -0.003279887 -0.000504100 0.001171247 12 1 -0.002624524 0.001106911 0.001748461 13 6 -0.002641387 0.002883921 -0.002059233 14 1 -0.003827682 -0.001894137 0.004207087 15 6 -0.003633950 -0.005692471 -0.003688927 16 6 0.003795809 0.000623117 -0.000435813 17 6 -0.006032244 -0.006613317 0.002761861 18 8 -0.003122281 0.002483145 0.004800858 19 8 -0.000877166 0.000808293 -0.000270758 20 8 0.006903776 -0.001470952 -0.002810132 21 1 -0.002342991 0.000489499 0.003035185 22 1 -0.000201518 0.000587756 -0.001577351 23 1 0.003591300 -0.002809035 -0.000473485 ------------------------------------------------------------------- Cartesian Forces: Max 0.049551910 RMS 0.014222989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053486847 RMS 0.005976991 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 --- -0.00576 0.00180 0.00372 0.00893 0.01295 Eigenvalues --- 0.01406 0.01743 0.01897 0.02187 0.02454 Eigenvalues --- 0.02953 0.03014 0.03527 0.04062 0.04161 Eigenvalues --- 0.04194 0.04460 0.04556 0.04663 0.04872 Eigenvalues --- 0.04968 0.05356 0.05600 0.06025 0.07385 Eigenvalues --- 0.07661 0.08080 0.08304 0.08693 0.09197 Eigenvalues --- 0.10282 0.11826 0.12321 0.12473 0.13413 Eigenvalues --- 0.17359 0.17848 0.18081 0.20348 0.22628 Eigenvalues --- 0.23236 0.23587 0.24817 0.25224 0.26141 Eigenvalues --- 0.26248 0.29724 0.32362 0.36905 0.37243 Eigenvalues --- 0.37410 0.37940 0.38124 0.38143 0.38319 Eigenvalues --- 0.38382 0.38476 0.40149 0.40289 0.40359 Eigenvalues --- 0.62560 1.03372 1.04729 Eigenvectors required to have negative eigenvalues: R5 R9 D69 D70 D63 1 -0.64558 -0.28001 0.20463 0.19412 -0.18256 D67 D29 D68 D62 D61 1 0.15593 -0.15322 0.14542 -0.13190 -0.12198 RFO step: Lambda0=5.344694890D-02 Lambda=-3.69309107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.08886106 RMS(Int)= 0.00419570 Iteration 2 RMS(Cart)= 0.00556529 RMS(Int)= 0.00087522 Iteration 3 RMS(Cart)= 0.00001659 RMS(Int)= 0.00087511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87030 0.00079 0.00000 -0.00829 -0.00874 2.86156 R2 2.93117 -0.00152 0.00000 -0.00828 -0.00975 2.92141 R3 2.05182 -0.00019 0.00000 0.00136 0.00136 2.05317 R4 2.04255 -0.00051 0.00000 -0.00296 -0.00296 2.03958 R5 3.92490 -0.05349 0.00000 0.20271 0.20268 4.12759 R6 2.02831 0.00066 0.00000 -0.00148 -0.00148 2.02683 R7 2.75043 0.00618 0.00000 -0.00578 -0.00515 2.74528 R8 2.89638 -0.00345 0.00000 -0.00581 -0.00644 2.88994 R9 3.40635 -0.04408 0.00000 -0.08842 -0.08813 3.31822 R10 2.03488 0.00050 0.00000 0.00144 0.00144 2.03633 R11 2.78223 0.00307 0.00000 -0.00960 -0.00929 2.77295 R12 2.04697 0.00006 0.00000 -0.00030 -0.00030 2.04667 R13 2.03067 0.00392 0.00000 0.00545 0.00545 2.03611 R14 2.01531 0.00053 0.00000 -0.00698 -0.00698 2.00833 R15 2.81761 0.00327 0.00000 -0.01961 -0.01896 2.79865 R16 2.76676 0.00335 0.00000 -0.00894 -0.00820 2.75855 R17 2.03575 -0.00038 0.00000 -0.00034 -0.00034 2.03540 R18 2.87316 -0.00161 0.00000 -0.00492 -0.00553 2.86763 R19 2.02581 0.00012 0.00000 0.00030 0.00030 2.02611 R20 2.51834 -0.00206 0.00000 0.00628 0.00733 2.52567 R21 2.02684 -0.00003 0.00000 0.00058 0.00058 2.02743 R22 2.25180 -0.00061 0.00000 -0.00086 -0.00086 2.25094 R23 2.65432 0.00365 0.00000 0.02456 0.02476 2.67908 R24 2.25241 -0.00110 0.00000 -0.00035 -0.00035 2.25206 R25 2.61231 0.00406 0.00000 0.00545 0.00495 2.61726 A1 1.94712 -0.00013 0.00000 0.00493 0.00416 1.95128 A2 1.87108 0.00151 0.00000 0.00991 0.01029 1.88138 A3 1.92462 -0.00183 0.00000 -0.01462 -0.01452 1.91010 A4 1.91772 -0.00036 0.00000 -0.00342 -0.00306 1.91465 A5 1.93186 0.00071 0.00000 0.00386 0.00390 1.93576 A6 1.86882 0.00013 0.00000 -0.00073 -0.00082 1.86801 A7 1.83659 -0.00288 0.00000 -0.07097 -0.07067 1.76592 A8 2.02693 -0.00151 0.00000 0.00097 -0.00286 2.02407 A9 2.04562 -0.00135 0.00000 0.02757 0.02556 2.07119 A10 1.78136 0.00135 0.00000 -0.01733 -0.01731 1.76406 A11 1.60753 0.00491 0.00000 -0.01775 -0.01734 1.59020 A12 2.06200 0.00107 0.00000 0.03333 0.03243 2.09443 A13 1.86643 -0.00697 0.00000 -0.04244 -0.04185 1.82458 A14 1.96600 0.00026 0.00000 -0.00382 -0.00452 1.96148 A15 1.97233 0.00099 0.00000 0.00623 0.00653 1.97886 A16 1.81095 0.00616 0.00000 0.00258 0.00239 1.81335 A17 1.81818 0.00234 0.00000 0.03757 0.03674 1.85492 A18 2.00927 -0.00261 0.00000 -0.00112 -0.00075 2.00852 A19 1.91534 -0.00033 0.00000 -0.00173 -0.00316 1.91218 A20 1.93759 -0.00021 0.00000 -0.00006 0.00065 1.93825 A21 1.93004 -0.00005 0.00000 -0.00624 -0.00615 1.92390 A22 1.87637 0.00070 0.00000 0.00631 0.00657 1.88294 A23 1.93880 -0.00100 0.00000 -0.00384 -0.00326 1.93554 A24 1.86465 0.00094 0.00000 0.00606 0.00584 1.87049 A25 1.68595 0.00395 0.00000 -0.01306 -0.01089 1.67506 A26 1.81812 0.00070 0.00000 -0.06507 -0.06598 1.75215 A27 1.84793 -0.00454 0.00000 -0.05591 -0.05676 1.79117 A28 2.13226 -0.00260 0.00000 0.03702 0.03336 2.16562 A29 2.05289 0.00111 0.00000 0.05647 0.05432 2.10721 A30 1.87592 0.00103 0.00000 -0.00295 -0.00665 1.86927 A31 1.88344 0.00613 0.00000 0.04882 0.04795 1.93138 A32 1.84623 -0.00151 0.00000 -0.00527 -0.00665 1.83958 A33 1.92723 -0.00391 0.00000 -0.08086 -0.08084 1.84638 A34 2.05178 -0.00180 0.00000 0.01964 0.01868 2.07046 A35 1.78857 0.00039 0.00000 0.00532 0.00740 1.79597 A36 1.96542 0.00071 0.00000 0.00629 0.00487 1.97029 A37 2.10006 0.00047 0.00000 0.00099 0.00064 2.10070 A38 2.04160 -0.00123 0.00000 -0.00090 -0.00191 2.03969 A39 2.12356 0.00077 0.00000 -0.01076 -0.01101 2.11255 A40 2.02960 -0.00123 0.00000 0.00994 0.00910 2.03870 A41 2.09733 0.00029 0.00000 -0.01426 -0.01477 2.08256 A42 2.13031 0.00101 0.00000 -0.00993 -0.01053 2.11978 A43 2.31661 0.00093 0.00000 0.01877 0.01838 2.33500 A44 1.84265 -0.00160 0.00000 -0.01369 -0.01294 1.82971 A45 2.12389 0.00068 0.00000 -0.00514 -0.00552 2.11837 A46 2.25766 -0.00064 0.00000 0.00023 0.00086 2.25851 A47 1.89286 0.00061 0.00000 -0.00633 -0.00757 1.88529 A48 2.13225 0.00008 0.00000 0.00599 0.00660 2.13885 A49 1.93034 0.00046 0.00000 -0.01395 -0.01470 1.91564 D1 -1.13864 -0.00116 0.00000 -0.05408 -0.05283 -1.19147 D2 -3.09368 -0.00022 0.00000 0.01191 0.01197 -3.08171 D3 0.61593 0.00250 0.00000 -0.10553 -0.10563 0.51030 D4 3.04428 -0.00161 0.00000 -0.05913 -0.05822 2.98606 D5 1.08924 -0.00067 0.00000 0.00686 0.00659 1.09583 D6 -1.48433 0.00205 0.00000 -0.11058 -0.11101 -1.59535 D7 1.01559 -0.00165 0.00000 -0.05614 -0.05531 0.96028 D8 -0.93945 -0.00071 0.00000 0.00985 0.00950 -0.92995 D9 2.77016 0.00201 0.00000 -0.10759 -0.10810 2.66206 D10 0.22067 -0.00089 0.00000 0.08401 0.08364 0.30430 D11 -1.85109 -0.00141 0.00000 0.07732 0.07711 -1.77397 D12 2.36552 -0.00241 0.00000 0.07381 0.07336 2.43889 D13 2.29333 0.00068 0.00000 0.09724 0.09712 2.39045 D14 0.22158 0.00015 0.00000 0.09055 0.09060 0.31217 D15 -1.84500 -0.00085 0.00000 0.08704 0.08685 -1.75815 D16 -1.92945 0.00105 0.00000 0.09657 0.09659 -1.83285 D17 2.28199 0.00052 0.00000 0.08989 0.09007 2.37205 D18 0.21541 -0.00048 0.00000 0.08638 0.08632 0.30173 D19 2.97796 0.00256 0.00000 -0.00831 -0.00761 2.97035 D20 0.78598 0.00359 0.00000 -0.02217 -0.01997 0.76601 D21 -1.18975 0.00395 0.00000 0.03047 0.03011 -1.15964 D22 -1.18171 0.00027 0.00000 -0.04479 -0.04419 -1.22590 D23 2.90949 0.00131 0.00000 -0.05865 -0.05655 2.85294 D24 0.93377 0.00167 0.00000 -0.00601 -0.00647 0.92729 D25 0.90178 0.00291 0.00000 -0.01782 -0.01773 0.88405 D26 -1.29021 0.00394 0.00000 -0.03168 -0.03009 -1.32029 D27 3.01725 0.00431 0.00000 0.02096 0.01999 3.03724 D28 -0.80688 -0.00203 0.00000 0.05995 0.06071 -0.74617 D29 2.57252 -0.00248 0.00000 0.12532 0.12604 2.69856 D30 1.08379 -0.00289 0.00000 -0.02528 -0.02540 1.05838 D31 -1.82000 -0.00334 0.00000 0.04009 0.03992 -1.78008 D32 2.91435 0.00162 0.00000 -0.04917 -0.04999 2.86436 D33 0.01057 0.00117 0.00000 0.01621 0.01533 0.02590 D34 1.06121 -0.00315 0.00000 -0.00831 -0.00922 1.05199 D35 -3.11282 -0.00318 0.00000 -0.00555 -0.00629 -3.11911 D36 -1.07846 -0.00218 0.00000 0.00335 0.00283 -1.07563 D37 3.03966 0.00028 0.00000 -0.03204 -0.03229 3.00736 D38 -1.13437 0.00026 0.00000 -0.02929 -0.02936 -1.16373 D39 0.89998 0.00125 0.00000 -0.02038 -0.02024 0.87975 D40 -0.92920 -0.00230 0.00000 -0.03137 -0.03148 -0.96069 D41 1.17996 -0.00233 0.00000 -0.02861 -0.02855 1.15140 D42 -3.06887 -0.00133 0.00000 -0.01971 -0.01943 -3.08830 D43 -1.35814 0.00070 0.00000 -0.08617 -0.08645 -1.44459 D44 2.71497 0.00017 0.00000 -0.13556 -0.13517 2.57980 D45 0.58376 0.00246 0.00000 -0.09403 -0.09506 0.48870 D46 2.84339 0.00055 0.00000 -0.06391 -0.06427 2.77912 D47 0.63332 0.00002 0.00000 -0.11330 -0.11299 0.52033 D48 -1.49789 0.00232 0.00000 -0.07177 -0.07288 -1.57077 D49 0.73430 -0.00025 0.00000 -0.08018 -0.08122 0.65308 D50 -1.47578 -0.00079 0.00000 -0.12956 -0.12994 -1.60572 D51 2.67620 0.00151 0.00000 -0.08804 -0.08983 2.58637 D52 -2.51262 0.00219 0.00000 -0.08090 -0.08074 -2.59335 D53 0.82814 0.00202 0.00000 -0.02120 -0.02087 0.80727 D54 1.75118 0.00861 0.00000 -0.05570 -0.05592 1.69526 D55 -1.19124 0.00844 0.00000 0.00400 0.00394 -1.18730 D56 -0.21958 0.00100 0.00000 -0.08141 -0.08162 -0.30120 D57 3.12118 0.00084 0.00000 -0.02171 -0.02176 3.09942 D58 0.33733 0.00160 0.00000 0.07011 0.06931 0.40663 D59 2.42145 0.00321 0.00000 0.11441 0.11360 2.53505 D60 -1.69700 0.00331 0.00000 0.13882 0.13793 -1.55906 D61 -1.53692 -0.00272 0.00000 0.11761 0.11820 -1.41872 D62 0.54720 -0.00111 0.00000 0.16192 0.16250 0.70970 D63 2.71194 -0.00101 0.00000 0.18632 0.18683 2.89877 D64 2.29293 -0.00278 0.00000 -0.02258 -0.02238 2.27054 D65 -1.90614 -0.00117 0.00000 0.02173 0.02191 -1.88422 D66 0.25860 -0.00107 0.00000 0.04613 0.04625 0.30485 D67 -1.61763 0.00166 0.00000 -0.17474 -0.17383 -1.79147 D68 1.53245 0.00129 0.00000 -0.16654 -0.16560 1.36685 D69 0.24078 0.00409 0.00000 -0.20033 -0.20125 0.03953 D70 -2.89232 0.00373 0.00000 -0.19214 -0.19302 -3.08533 D71 2.73030 0.00246 0.00000 -0.07497 -0.07478 2.65552 D72 -0.40280 0.00209 0.00000 -0.06677 -0.06655 -0.46935 D73 1.08351 -0.00369 0.00000 -0.03447 -0.03421 1.04930 D74 -2.02703 -0.00534 0.00000 -0.03062 -0.03039 -2.05742 D75 3.08614 0.00191 0.00000 -0.00942 -0.00941 3.07673 D76 -0.02440 0.00027 0.00000 -0.00557 -0.00559 -0.02999 D77 -0.97592 0.00038 0.00000 0.02227 0.02214 -0.95378 D78 2.19672 -0.00127 0.00000 0.02612 0.02596 2.22268 D79 0.05088 0.00069 0.00000 0.00338 0.00349 0.05437 D80 2.94979 0.00103 0.00000 -0.06391 -0.06387 2.88593 D81 -2.88868 0.00057 0.00000 0.06249 0.06236 -2.82632 D82 0.01024 0.00091 0.00000 -0.00480 -0.00500 0.00524 D83 0.39677 -0.00207 0.00000 0.06270 0.06301 0.45979 D84 -2.73749 -0.00239 0.00000 0.06962 0.06982 -2.66766 D85 -0.23324 0.00079 0.00000 -0.03535 -0.03516 -0.26840 D86 2.93671 -0.00070 0.00000 -0.03174 -0.03156 2.90515 Item Value Threshold Converged? Maximum Force 0.053487 0.000450 NO RMS Force 0.005977 0.000300 NO Maximum Displacement 0.447185 0.001800 NO RMS Displacement 0.089725 0.001200 NO Predicted change in Energy= 1.202687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862400 0.610372 1.563369 2 6 0 -1.309551 1.359031 0.325395 3 6 0 -1.316534 -1.271877 -0.037447 4 6 0 -1.105619 -0.910793 1.433559 5 1 0 -1.423640 1.000277 2.408029 6 1 0 -1.991095 -1.211261 1.980053 7 6 0 0.150757 0.661864 -1.141677 8 1 0 -0.335297 1.080386 -1.989058 9 6 0 0.173592 -0.785515 -0.828813 10 1 0 0.310738 -1.485794 -1.635609 11 1 0 -1.358479 -2.336805 -0.196650 12 1 0 -1.118890 2.414486 0.320304 13 6 0 -2.391377 -0.504538 -0.677062 14 1 0 -2.975221 -0.941275 -1.463150 15 6 0 -2.402426 0.814479 -0.461709 16 6 0 1.399994 1.228676 -0.642638 17 6 0 1.255553 -0.886161 0.230425 18 8 0 2.067795 2.161560 -0.962938 19 8 0 1.618469 -1.835134 0.853307 20 8 0 1.782274 0.379679 0.426456 21 1 0 -2.996946 1.474922 -1.062879 22 1 0 0.179457 0.819132 1.752698 23 1 0 -0.275025 -1.457652 1.848273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514270 0.000000 3 C 2.512312 2.655820 0.000000 4 C 1.545946 2.534111 1.529290 0.000000 5 H 1.086493 2.116385 3.339837 2.168621 0.000000 6 H 2.183099 3.131900 2.128148 1.083053 2.322944 7 C 2.889015 2.184225 2.666762 3.268573 3.897904 8 H 3.621945 2.526559 3.210102 4.033919 4.530483 9 C 2.957078 2.851488 1.755928 2.602000 4.027076 10 H 4.000453 3.816268 2.290828 3.428774 5.053674 11 H 3.468373 3.732844 1.077578 2.180603 4.233758 12 H 2.205862 1.072550 3.708952 3.506707 2.539971 13 C 2.932631 2.376585 1.467380 2.504584 3.566338 14 H 4.003928 3.356301 2.212051 3.447792 4.600332 15 C 2.552309 1.452737 2.389988 2.872336 3.037752 16 C 3.219813 2.880228 3.741463 3.894357 4.163129 17 C 2.915832 3.410229 2.614606 2.650146 3.934296 18 O 4.168268 3.702745 4.909044 5.025248 4.990202 19 O 3.555193 4.365167 3.118484 2.934579 4.439723 20 O 2.887922 3.244800 3.541956 3.319563 3.819641 21 H 3.492980 2.188158 3.379379 3.937126 3.840284 22 H 1.079302 2.132095 3.132878 2.178511 1.741319 23 H 2.168618 3.364983 2.162220 1.077464 2.770209 6 7 8 9 10 6 H 0.000000 7 C 4.223899 0.000000 8 H 4.873105 1.062762 0.000000 9 C 3.571674 1.480983 2.255376 0.000000 10 H 4.294976 2.209524 2.669751 1.077089 0.000000 11 H 2.530827 3.487532 3.992095 2.270104 2.362437 12 H 4.081856 2.611719 2.779747 3.637442 4.591472 13 C 2.778479 2.835278 2.908742 2.584771 3.030363 14 H 3.591246 3.527766 3.366436 3.215846 3.335232 15 C 3.199221 2.646581 2.583897 3.054605 3.745739 16 C 4.932675 1.459764 2.201379 2.365520 3.088821 17 C 3.702379 2.345127 3.365147 1.517483 2.175849 18 O 6.042492 2.440507 2.827846 3.505887 4.104014 19 O 3.832457 3.516978 4.516248 2.453345 2.833179 20 O 4.379848 2.280465 3.287827 2.349731 3.146032 21 H 4.181716 3.251970 2.845671 3.900856 4.476007 22 H 2.980852 2.898786 3.786022 3.039593 4.100066 23 H 1.738669 3.689640 4.601128 2.796394 3.532895 11 12 13 14 15 11 H 0.000000 12 H 4.785333 0.000000 13 C 2.157516 3.336864 0.000000 14 H 2.483019 4.229398 1.072170 0.000000 15 C 3.330266 2.195229 1.336527 2.100869 0.000000 16 C 4.529981 2.945875 4.168898 4.952215 3.829190 17 C 3.019921 4.066980 3.777468 4.557487 4.092925 18 O 5.706298 3.444654 5.203270 5.942206 4.695608 19 O 3.196295 5.082961 4.493482 5.221776 4.991724 20 O 4.199032 3.545203 4.406694 5.286709 4.299954 21 H 4.238418 2.514572 2.105667 2.449224 1.072867 22 H 4.015612 2.506514 3.776906 4.836600 3.401432 23 H 2.475579 4.247382 3.429970 4.303862 3.876136 16 17 18 19 20 16 C 0.000000 17 C 2.292517 0.000000 18 O 1.191144 3.372307 0.000000 19 O 3.416506 1.191738 4.412959 0.000000 20 O 1.417708 1.384996 2.277508 2.261510 0.000000 21 H 4.423836 5.033001 5.112051 5.994189 5.124317 22 H 2.719388 2.526524 3.569680 3.150362 2.126278 23 H 4.028236 2.299284 5.146884 2.172043 3.103197 21 22 23 21 H 0.000000 22 H 4.295005 0.000000 23 H 4.948096 2.323668 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 -0.799262 0.018190 1.618081 2 6 0 -0.934291 1.305966 0.832960 3 6 0 -1.506586 -0.829505 -0.638646 4 6 0 -1.369862 -1.190418 0.841143 5 1 0 -1.339488 0.140929 2.552724 6 1 0 -2.351649 -1.461363 1.209498 7 6 0 0.469437 0.953735 -0.802987 8 1 0 0.181265 1.798530 -1.379826 9 6 0 0.128105 -0.444621 -1.151415 10 1 0 0.182834 -0.747340 -2.183639 11 1 0 -1.774848 -1.678869 -1.245105 12 1 0 -0.507465 2.179330 1.286189 13 6 0 -2.306052 0.378657 -0.871894 14 1 0 -2.891032 0.477342 -1.764983 15 6 0 -2.036628 1.438780 -0.103874 16 6 0 1.757643 0.923008 -0.117065 17 6 0 1.044326 -1.251633 -0.250290 18 8 0 2.650468 1.703447 -0.004796 19 8 0 1.114717 -2.432438 -0.105433 20 8 0 1.824131 -0.364413 0.472868 21 1 0 -2.399525 2.417218 -0.352892 22 1 0 0.237796 -0.141269 1.871012 23 1 0 -0.733387 -2.050224 0.969832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691588 0.9002730 0.6954216 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.8935591728 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998688 -0.033363 -0.012538 0.036763 Ang= -5.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.619835984 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0022 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 -0.003648124 0.005741128 0.008388406 2 6 0.043221869 -0.020808811 -0.040806554 3 6 0.038783727 -0.003452529 -0.017049584 4 6 -0.012081980 -0.001619356 0.005992897 5 1 -0.000403690 -0.000226936 -0.000350586 6 1 -0.001500521 0.003150336 0.000139739 7 6 -0.034635378 0.020704405 0.041606761 8 1 0.007600240 -0.002459339 -0.007867365 9 6 -0.037039838 -0.005038360 0.021706975 10 1 0.001007512 0.001789472 -0.001750850 11 1 -0.003887038 -0.000337140 0.001383271 12 1 -0.005184693 0.001371167 0.000451814 13 6 0.001342075 0.005680786 -0.002474530 14 1 -0.005400464 -0.002989628 0.005544458 15 6 0.003778959 -0.000497550 -0.006370551 16 6 0.000904859 -0.001061855 -0.001938748 17 6 0.006928924 -0.000115491 -0.008312354 18 8 -0.003445452 0.005171060 0.005060418 19 8 0.004227903 -0.000337018 -0.002010416 20 8 0.013682707 -0.005410292 -0.008106204 21 1 -0.004062846 0.000407132 0.004459624 22 1 -0.004571524 0.001424501 0.001843549 23 1 -0.005617227 -0.001085683 0.000459831 ------------------------------------------------------------------- Cartesian Forces: Max 0.043221869 RMS 0.013321582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038041341 RMS 0.005515215 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 --- -0.03068 0.00165 0.00376 0.00983 0.01293 Eigenvalues --- 0.01398 0.01654 0.01923 0.02183 0.02779 Eigenvalues --- 0.02962 0.03031 0.03504 0.03987 0.04119 Eigenvalues --- 0.04392 0.04470 0.04634 0.04776 0.04861 Eigenvalues --- 0.05271 0.05506 0.05589 0.06391 0.07402 Eigenvalues --- 0.07874 0.08277 0.08299 0.09178 0.09680 Eigenvalues --- 0.11388 0.11877 0.12274 0.12384 0.13372 Eigenvalues --- 0.17342 0.17851 0.19072 0.20291 0.22562 Eigenvalues --- 0.23434 0.23785 0.24624 0.25146 0.25997 Eigenvalues --- 0.26227 0.29690 0.32224 0.36907 0.37279 Eigenvalues --- 0.37302 0.37938 0.38125 0.38144 0.38324 Eigenvalues --- 0.38387 0.38475 0.40083 0.40285 0.40302 Eigenvalues --- 0.62454 1.03363 1.04724 Eigenvectors required to have negative eigenvalues: R5 D69 R9 D61 D62 1 -0.56131 0.23507 -0.21396 -0.21269 -0.19535 D70 D63 D67 D54 D29 1 0.17348 -0.15795 0.15057 0.14035 -0.13544 RFO step: Lambda0=2.209700982D-02 Lambda=-4.31802992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.11227651 RMS(Int)= 0.00513698 Iteration 2 RMS(Cart)= 0.00675657 RMS(Int)= 0.00115196 Iteration 3 RMS(Cart)= 0.00001775 RMS(Int)= 0.00115187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00214 0.00000 -0.00378 -0.00357 2.85798 R2 2.92141 0.00440 0.00000 0.00958 0.00930 2.93071 R3 2.05317 -0.00015 0.00000 0.00081 0.00081 2.05398 R4 2.03958 -0.00381 0.00000 -0.01020 -0.01020 2.02938 R5 4.12759 -0.03804 0.00000 0.00345 0.00387 4.13145 R6 2.02683 0.00043 0.00000 0.00058 0.00058 2.02740 R7 2.74528 -0.00260 0.00000 -0.00288 -0.00334 2.74194 R8 2.88994 0.00599 0.00000 0.01791 0.01754 2.90748 R9 3.31822 -0.01787 0.00000 -0.12200 -0.12175 3.19648 R10 2.03633 0.00028 0.00000 0.00208 0.00208 2.03841 R11 2.77295 0.00021 0.00000 0.01772 0.01766 2.79061 R12 2.04667 0.00042 0.00000 -0.00020 -0.00020 2.04648 R13 2.03611 -0.00360 0.00000 -0.00665 -0.00665 2.02946 R14 2.00833 0.00183 0.00000 0.00051 0.00051 2.00884 R15 2.79865 0.00992 0.00000 0.02689 0.02838 2.82703 R16 2.75855 0.00362 0.00000 0.00028 0.00023 2.75878 R17 2.03540 0.00028 0.00000 0.00495 0.00495 2.04035 R18 2.86763 0.00524 0.00000 0.03152 0.03233 2.89996 R19 2.02611 0.00009 0.00000 0.00074 0.00074 2.02685 R20 2.52567 -0.00763 0.00000 -0.00726 -0.00784 2.51783 R21 2.02743 0.00000 0.00000 0.00080 0.00080 2.02822 R22 2.25094 0.00076 0.00000 0.00071 0.00071 2.25165 R23 2.67908 -0.00276 0.00000 0.00256 0.00124 2.68032 R24 2.25206 0.00051 0.00000 -0.00068 -0.00068 2.25138 R25 2.61726 -0.00014 0.00000 0.00277 0.00229 2.61955 A1 1.95128 -0.00205 0.00000 -0.00949 -0.01166 1.93962 A2 1.88138 -0.00011 0.00000 0.00447 0.00541 1.88678 A3 1.91010 0.00120 0.00000 0.00166 0.00211 1.91221 A4 1.91465 0.00175 0.00000 0.00750 0.00831 1.92297 A5 1.93576 0.00029 0.00000 0.00324 0.00371 1.93947 A6 1.86801 -0.00105 0.00000 -0.00725 -0.00760 1.86040 A7 1.76592 0.01306 0.00000 0.05787 0.05628 1.82220 A8 2.02407 -0.00015 0.00000 0.02059 0.02085 2.04492 A9 2.07119 -0.00204 0.00000 0.01169 0.01269 2.08388 A10 1.76406 -0.00116 0.00000 -0.01828 -0.01905 1.74501 A11 1.59020 -0.00430 0.00000 -0.07813 -0.07794 1.51226 A12 2.09443 -0.00125 0.00000 -0.01492 -0.01697 2.07746 A13 1.82458 0.01117 0.00000 0.09447 0.09323 1.91781 A14 1.96148 0.00004 0.00000 0.00425 0.00045 1.96193 A15 1.97886 -0.00553 0.00000 -0.03982 -0.03938 1.93948 A16 1.81335 0.00361 0.00000 0.03256 0.03076 1.84410 A17 1.85492 -0.00659 0.00000 -0.04099 -0.03975 1.81517 A18 2.00852 -0.00085 0.00000 -0.03175 -0.03217 1.97635 A19 1.91218 -0.00244 0.00000 -0.01725 -0.02045 1.89173 A20 1.93825 0.00164 0.00000 0.00790 0.00880 1.94705 A21 1.92390 -0.00040 0.00000 -0.00587 -0.00493 1.91897 A22 1.88294 0.00102 0.00000 -0.00653 -0.00585 1.87709 A23 1.93554 0.00106 0.00000 0.01746 0.01867 1.95421 A24 1.87049 -0.00076 0.00000 0.00513 0.00461 1.87510 A25 1.67506 -0.00475 0.00000 -0.09064 -0.08909 1.58597 A26 1.75215 0.00344 0.00000 -0.03091 -0.03242 1.71973 A27 1.79117 0.00691 0.00000 0.06896 0.06912 1.86029 A28 2.16562 0.00126 0.00000 0.02052 0.01661 2.18224 A29 2.10721 -0.00314 0.00000 -0.00062 -0.00050 2.10672 A30 1.86927 -0.00068 0.00000 0.01590 0.01704 1.88632 A31 1.93138 -0.00208 0.00000 0.01172 0.00941 1.94079 A32 1.83958 -0.00202 0.00000 -0.03374 -0.03083 1.80875 A33 1.84638 0.01506 0.00000 0.13493 0.13510 1.98148 A34 2.07046 0.00215 0.00000 0.01337 0.01134 2.08180 A35 1.79597 -0.00438 0.00000 -0.02621 -0.02825 1.76771 A36 1.97029 -0.00682 0.00000 -0.08098 -0.08055 1.88973 A37 2.10070 -0.00102 0.00000 -0.00281 -0.00256 2.09814 A38 2.03969 0.00164 0.00000 0.00077 -0.00012 2.03957 A39 2.11255 -0.00022 0.00000 -0.00387 -0.00361 2.10894 A40 2.03870 0.00022 0.00000 -0.00450 -0.00583 2.03287 A41 2.08256 0.00041 0.00000 -0.00017 0.00034 2.08290 A42 2.11978 0.00009 0.00000 -0.00307 -0.00271 2.11707 A43 2.33500 -0.00202 0.00000 0.00086 -0.00014 2.33485 A44 1.82971 0.00477 0.00000 0.00449 0.00381 1.83351 A45 2.11837 -0.00283 0.00000 -0.00645 -0.00741 2.11096 A46 2.25851 -0.00053 0.00000 -0.00558 -0.00706 2.25145 A47 1.88529 0.00496 0.00000 0.01611 0.01726 1.90255 A48 2.13885 -0.00435 0.00000 -0.00858 -0.01002 2.12883 A49 1.91564 -0.00131 0.00000 -0.00286 -0.00271 1.91293 D1 -1.19147 0.00334 0.00000 -0.01056 -0.00983 -1.20130 D2 -3.08171 -0.00280 0.00000 -0.03022 -0.02982 -3.11153 D3 0.51030 0.00529 0.00000 -0.06549 -0.06536 0.44494 D4 2.98606 0.00249 0.00000 -0.01699 -0.01649 2.96957 D5 1.09583 -0.00365 0.00000 -0.03664 -0.03648 1.05935 D6 -1.59535 0.00444 0.00000 -0.07192 -0.07202 -1.66737 D7 0.96028 0.00316 0.00000 -0.01174 -0.01158 0.94870 D8 -0.92995 -0.00298 0.00000 -0.03139 -0.03156 -0.96152 D9 2.66206 0.00511 0.00000 -0.06667 -0.06711 2.59495 D10 0.30430 0.00070 0.00000 0.10704 0.10629 0.41060 D11 -1.77397 -0.00002 0.00000 0.12122 0.12111 -1.65286 D12 2.43889 0.00015 0.00000 0.11363 0.11298 2.55187 D13 2.39045 0.00043 0.00000 0.11155 0.11106 2.50151 D14 0.31217 -0.00030 0.00000 0.12574 0.12588 0.43805 D15 -1.75815 -0.00012 0.00000 0.11815 0.11775 -1.64040 D16 -1.83285 0.00040 0.00000 0.10928 0.10917 -1.72369 D17 2.37205 -0.00032 0.00000 0.12346 0.12398 2.49603 D18 0.30173 -0.00015 0.00000 0.11587 0.11586 0.41758 D19 2.97035 -0.00182 0.00000 -0.09155 -0.09016 2.88019 D20 0.76601 -0.00261 0.00000 -0.07734 -0.07880 0.68720 D21 -1.15964 -0.00487 0.00000 -0.10395 -0.10522 -1.26486 D22 -1.22590 0.00203 0.00000 -0.05612 -0.05496 -1.28086 D23 2.85294 0.00124 0.00000 -0.04191 -0.04361 2.80934 D24 0.92729 -0.00102 0.00000 -0.06852 -0.07003 0.85727 D25 0.88405 -0.00046 0.00000 -0.09274 -0.08975 0.79430 D26 -1.32029 -0.00124 0.00000 -0.07853 -0.07839 -1.39869 D27 3.03724 -0.00350 0.00000 -0.10514 -0.10481 2.93243 D28 -0.74617 -0.00708 0.00000 0.00546 0.00582 -0.74035 D29 2.69856 -0.00963 0.00000 0.03308 0.03362 2.73218 D30 1.05838 0.00519 0.00000 0.02947 0.02785 1.08623 D31 -1.78008 0.00264 0.00000 0.05709 0.05565 -1.72442 D32 2.86436 0.00107 0.00000 -0.04095 -0.04051 2.82385 D33 0.02590 -0.00149 0.00000 -0.01332 -0.01270 0.01320 D34 1.05199 -0.00891 0.00000 -0.10388 -0.10495 0.94704 D35 -3.11911 -0.00774 0.00000 -0.10843 -0.10962 3.05446 D36 -1.07563 -0.00746 0.00000 -0.09639 -0.09705 -1.17269 D37 3.00736 0.00146 0.00000 -0.01199 -0.01197 2.99539 D38 -1.16373 0.00263 0.00000 -0.01655 -0.01664 -1.18038 D39 0.87975 0.00291 0.00000 -0.00450 -0.00408 0.87567 D40 -0.96069 -0.00503 0.00000 -0.09210 -0.09161 -1.05230 D41 1.15140 -0.00386 0.00000 -0.09665 -0.09628 1.05512 D42 -3.08830 -0.00358 0.00000 -0.08461 -0.08372 3.11116 D43 -1.44459 0.00679 0.00000 -0.02032 -0.01982 -1.46441 D44 2.57980 0.00692 0.00000 -0.02087 -0.01833 2.56148 D45 0.48870 0.00848 0.00000 0.02344 0.02677 0.51547 D46 2.77912 0.00054 0.00000 -0.07840 -0.08082 2.69831 D47 0.52033 0.00067 0.00000 -0.07895 -0.07932 0.44101 D48 -1.57077 0.00223 0.00000 -0.03464 -0.03423 -1.60500 D49 0.65308 0.00283 0.00000 -0.03892 -0.04016 0.61292 D50 -1.60572 0.00296 0.00000 -0.03947 -0.03866 -1.64438 D51 2.58637 0.00452 0.00000 0.00484 0.00643 2.59280 D52 -2.59335 0.00851 0.00000 0.01129 0.01088 -2.58247 D53 0.80727 0.00684 0.00000 0.03661 0.03649 0.84376 D54 1.69526 0.00189 0.00000 -0.05720 -0.05701 1.63826 D55 -1.18730 0.00023 0.00000 -0.03188 -0.03140 -1.21870 D56 -0.30120 0.00218 0.00000 -0.05372 -0.05358 -0.35478 D57 3.09942 0.00052 0.00000 -0.02840 -0.02797 3.07145 D58 0.40663 -0.00032 0.00000 0.06681 0.06726 0.47389 D59 2.53505 -0.00327 0.00000 0.04093 0.04170 2.57675 D60 -1.55906 -0.01449 0.00000 -0.07896 -0.07772 -1.63679 D61 -1.41872 0.00263 0.00000 0.19673 0.19756 -1.22116 D62 0.70970 -0.00031 0.00000 0.17085 0.17200 0.88170 D63 2.89877 -0.01153 0.00000 0.05096 0.05258 2.95135 D64 2.27054 0.00828 0.00000 0.13445 0.13452 2.40506 D65 -1.88422 0.00533 0.00000 0.10857 0.10896 -1.77526 D66 0.30485 -0.00589 0.00000 -0.01132 -0.01046 0.29439 D67 -1.79147 0.00696 0.00000 -0.07273 -0.07313 -1.86460 D68 1.36685 0.01195 0.00000 0.00787 0.00757 1.37442 D69 0.03953 0.00458 0.00000 -0.13765 -0.13676 -0.09723 D70 -3.08533 0.00956 0.00000 -0.05705 -0.05606 -3.14139 D71 2.65552 0.00079 0.00000 -0.07015 -0.07085 2.58467 D72 -0.46935 0.00577 0.00000 0.01045 0.00985 -0.45950 D73 1.04930 0.00291 0.00000 0.01427 0.01350 1.06280 D74 -2.05742 0.00014 0.00000 -0.04980 -0.04994 -2.10736 D75 3.07673 0.00466 0.00000 0.06927 0.06786 -3.13860 D76 -0.02999 0.00189 0.00000 0.00520 0.00443 -0.02556 D77 -0.95378 -0.00018 0.00000 0.01533 0.01835 -0.93543 D78 2.22268 -0.00295 0.00000 -0.04874 -0.04508 2.17760 D79 0.05437 -0.00080 0.00000 -0.00093 -0.00115 0.05322 D80 2.88593 0.00188 0.00000 -0.02865 -0.02899 2.85693 D81 -2.82632 -0.00235 0.00000 0.02440 0.02445 -2.80186 D82 0.00524 0.00032 0.00000 -0.00333 -0.00339 0.00185 D83 0.45979 -0.00500 0.00000 -0.01297 -0.01308 0.44671 D84 -2.66766 -0.00078 0.00000 0.05511 0.05476 -2.61290 D85 -0.26840 0.00229 0.00000 0.00532 0.00565 -0.26275 D86 2.90515 -0.00032 0.00000 -0.05343 -0.05248 2.85267 Item Value Threshold Converged? Maximum Force 0.038041 0.000450 NO RMS Force 0.005515 0.000300 NO Maximum Displacement 0.532089 0.001800 NO RMS Displacement 0.111770 0.001200 NO Predicted change in Energy=-1.467649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915713 0.566363 1.644306 2 6 0 -1.298706 1.340423 0.402758 3 6 0 -1.282963 -1.273544 -0.016315 4 6 0 -1.240821 -0.941699 1.485454 5 1 0 -1.465792 0.981998 2.484576 6 1 0 -2.210622 -1.185623 1.901106 7 6 0 0.117752 0.663422 -1.118786 8 1 0 -0.484241 1.081855 -1.888562 9 6 0 0.159415 -0.786751 -0.753715 10 1 0 0.309533 -1.522476 -1.529563 11 1 0 -1.361265 -2.333363 -0.201242 12 1 0 -1.088770 2.392524 0.397271 13 6 0 -2.321788 -0.483298 -0.707020 14 1 0 -2.839485 -0.893720 -1.551965 15 6 0 -2.343426 0.826375 -0.463056 16 6 0 1.408875 1.253581 -0.778235 17 6 0 1.371535 -0.824925 0.186649 18 8 0 2.061069 2.135028 -1.244508 19 8 0 1.845781 -1.754688 0.761114 20 8 0 1.917486 0.446426 0.271322 21 1 0 -2.878280 1.503651 -1.101164 22 1 0 0.126404 0.717501 1.855060 23 1 0 -0.509844 -1.531000 2.006751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512380 0.000000 3 C 2.505552 2.647393 0.000000 4 C 1.550865 2.526591 1.538573 0.000000 5 H 1.086919 2.119044 3.372736 2.179327 0.000000 6 H 2.193670 3.075311 2.131849 1.082949 2.365119 7 C 2.951634 2.186271 2.632353 3.347268 3.948837 8 H 3.596256 2.445477 3.113064 4.006391 4.483051 9 C 2.955896 2.826379 1.691502 2.645477 4.031910 10 H 3.992232 3.810051 2.210867 3.439655 5.053462 11 H 3.465974 3.723632 1.078678 2.190018 4.268040 12 H 2.218087 1.072856 3.694431 3.510600 2.547267 13 C 2.933866 2.367332 1.476725 2.487080 3.614707 14 H 4.006107 3.344598 2.219290 3.432776 4.658220 15 C 2.558700 1.450972 2.394539 2.852809 3.079447 16 C 3.427051 2.955212 3.769996 4.118790 4.356994 17 C 3.048270 3.444651 2.699780 2.919749 4.073802 18 O 4.434770 3.825307 4.930454 5.274602 5.260636 19 O 3.713914 4.426730 3.259592 3.273031 4.628854 20 O 3.150632 3.340718 3.644709 3.657309 4.078222 21 H 3.502539 2.187117 3.381529 3.918112 3.889058 22 H 1.073903 2.127945 3.074511 2.181481 1.732437 23 H 2.166801 3.382332 2.181008 1.073943 2.730808 6 7 8 9 10 6 H 0.000000 7 C 4.237928 0.000000 8 H 4.741669 1.063033 0.000000 9 C 3.581095 1.495999 2.279004 0.000000 10 H 4.270145 2.232413 2.746179 1.079707 0.000000 11 H 2.541374 3.465559 3.908956 2.238236 2.283318 12 H 4.040199 2.596906 2.703394 3.604237 4.582048 13 C 2.703320 2.726880 2.687439 2.500126 2.946238 14 H 3.521985 3.370102 3.092470 3.105165 3.211254 15 C 3.107255 2.552241 2.356673 2.991801 3.700369 16 C 5.121458 1.459883 2.201409 2.392636 3.078885 17 C 3.987645 2.343354 3.374347 1.534594 2.135371 18 O 6.258510 2.440884 2.828884 3.520506 4.065277 19 O 4.251802 3.516726 4.527225 2.464841 2.767884 20 O 4.728747 2.284409 3.291984 2.379546 3.115328 21 H 4.085533 3.111672 2.555255 3.820242 4.416234 22 H 3.014248 2.974350 3.810557 3.011573 4.062844 23 H 1.738704 3.870187 4.690537 2.936322 3.630010 11 12 13 14 15 11 H 0.000000 12 H 4.771424 0.000000 13 C 2.145031 3.318154 0.000000 14 H 2.466204 4.202848 1.072562 0.000000 15 C 3.319207 2.183380 1.332378 2.095358 0.000000 16 C 4.568672 2.986174 4.115782 4.822667 3.789671 17 C 3.145480 4.055791 3.815231 4.556337 4.117019 18 O 5.724273 3.561352 5.133611 5.769166 4.660775 19 O 3.397961 5.093461 4.597878 5.295595 5.070497 20 O 4.324437 3.583397 4.448930 5.267745 4.340396 21 H 4.223017 2.497549 2.100714 2.439695 1.073290 22 H 3.968540 2.531304 3.741633 4.795868 3.389038 23 H 2.498788 4.280143 3.427153 4.300909 3.875461 16 17 18 19 20 16 C 0.000000 17 C 2.291851 0.000000 18 O 1.191520 3.359314 0.000000 19 O 3.407369 1.191377 4.381640 0.000000 20 O 1.418362 1.386205 2.273705 2.256090 0.000000 21 H 4.306566 5.014145 4.981602 6.033374 5.099099 22 H 2.977642 2.590950 3.919137 3.203856 2.406176 23 H 4.380812 2.711254 5.533538 2.674064 3.579645 21 22 23 21 H 0.000000 22 H 4.287822 0.000000 23 H 4.947498 2.341704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020090 -0.107045 1.628005 2 6 0 -1.001182 1.222964 0.908274 3 6 0 -1.487155 -0.794418 -0.735712 4 6 0 -1.635698 -1.216603 0.736328 5 1 0 -1.603327 0.009476 2.537758 6 1 0 -2.692638 -1.345275 0.934063 7 6 0 0.475056 0.959489 -0.682663 8 1 0 0.123370 1.833065 -1.175837 9 6 0 0.132850 -0.443593 -1.072881 10 1 0 0.250636 -0.749191 -2.101716 11 1 0 -1.762858 -1.582024 -1.419240 12 1 0 -0.567618 2.055199 1.428301 13 6 0 -2.190261 0.477385 -0.998154 14 1 0 -2.629986 0.662799 -1.958702 15 6 0 -1.965901 1.476325 -0.145503 16 6 0 1.784604 0.943717 -0.037609 17 6 0 1.123954 -1.243519 -0.216839 18 8 0 2.685546 1.721485 0.018058 19 8 0 1.274765 -2.423419 -0.149973 20 8 0 1.912484 -0.360687 0.504545 21 1 0 -2.219248 2.489200 -0.394200 22 1 0 -0.023351 -0.364707 1.933603 23 1 0 -1.154405 -2.155786 0.935440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642542 0.8617860 0.6724120 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5661734147 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.45D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 -0.017878 0.023063 0.001735 Ang= -3.35 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.618625136 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0023 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 -0.007397190 0.000717123 0.004140878 2 6 0.045673246 -0.014263187 -0.045312617 3 6 0.026815773 -0.002894642 -0.009526314 4 6 -0.002534719 0.004235144 -0.004528296 5 1 -0.000512588 -0.000634280 -0.000385733 6 1 -0.000239812 0.003400384 0.000342852 7 6 -0.035389406 0.022351876 0.046720055 8 1 0.011791806 -0.005229880 -0.011313496 9 6 -0.018280423 0.000190545 0.019412254 10 1 0.000802170 0.006241695 -0.006588582 11 1 -0.001583217 -0.000053058 0.002371405 12 1 -0.005361023 0.001263977 0.003366420 13 6 -0.005444631 0.002454173 -0.004366606 14 1 -0.006454697 -0.003544642 0.005584242 15 6 -0.003418312 -0.002684325 -0.003300463 16 6 0.007627808 -0.011527230 -0.005651890 17 6 -0.002115355 -0.003414545 0.001228370 18 8 -0.006327594 0.009001221 0.007132963 19 8 -0.003456717 -0.000389067 0.002026836 20 8 0.001685383 -0.003588150 -0.005795849 21 1 -0.005031255 0.000657731 0.005170592 22 1 0.004214973 0.001454697 0.000072193 23 1 0.004935781 -0.003745562 -0.000799213 ------------------------------------------------------------------- Cartesian Forces: Max 0.046720055 RMS 0.012696682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041635871 RMS 0.005082291 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 --- -0.01430 -0.00304 0.00374 0.00943 0.01320 Eigenvalues --- 0.01421 0.01749 0.02019 0.02224 0.02782 Eigenvalues --- 0.02930 0.03091 0.03561 0.04082 0.04113 Eigenvalues --- 0.04346 0.04462 0.04635 0.04810 0.04861 Eigenvalues --- 0.05324 0.05486 0.05800 0.06377 0.07431 Eigenvalues --- 0.07901 0.08270 0.08295 0.09171 0.09953 Eigenvalues --- 0.11511 0.11827 0.12195 0.12833 0.13831 Eigenvalues --- 0.17289 0.17849 0.20182 0.20318 0.22525 Eigenvalues --- 0.23371 0.24380 0.24897 0.25498 0.25880 Eigenvalues --- 0.27273 0.29695 0.32401 0.36906 0.37151 Eigenvalues --- 0.37498 0.37935 0.38132 0.38179 0.38339 Eigenvalues --- 0.38416 0.38476 0.40127 0.40286 0.40312 Eigenvalues --- 0.62303 1.03364 1.04723 Eigenvectors required to have negative eigenvalues: R5 R9 D69 D70 D63 1 -0.66665 -0.39167 0.20549 0.18418 -0.16128 D29 D54 D52 D67 D62 1 -0.14620 0.13241 0.12394 0.12285 -0.12000 RFO step: Lambda0=4.530860516D-02 Lambda=-1.11077293D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04889655 RMS(Int)= 0.00152883 Iteration 2 RMS(Cart)= 0.00183195 RMS(Int)= 0.00045089 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00045089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85798 0.00033 0.00000 -0.00791 -0.00816 2.84982 R2 2.93071 -0.00427 0.00000 -0.00055 -0.00044 2.93027 R3 2.05398 -0.00028 0.00000 0.00071 0.00071 2.05469 R4 2.02938 0.00431 0.00000 0.00256 0.00256 2.03194 R5 4.13145 -0.04164 0.00000 0.18394 0.18356 4.31502 R6 2.02740 0.00017 0.00000 -0.00138 -0.00138 2.02602 R7 2.74194 0.00690 0.00000 -0.01412 -0.01406 2.72788 R8 2.90748 -0.00574 0.00000 0.00044 0.00083 2.90831 R9 3.19648 -0.02169 0.00000 0.18626 0.18651 3.38298 R10 2.03841 -0.00024 0.00000 -0.00437 -0.00437 2.03404 R11 2.79061 0.00669 0.00000 -0.01249 -0.01265 2.77796 R12 2.04648 -0.00042 0.00000 0.00014 0.00014 2.04661 R13 2.02946 0.00503 0.00000 0.00310 0.00310 2.03256 R14 2.00884 -0.00054 0.00000 -0.00517 -0.00517 2.00367 R15 2.82703 -0.00133 0.00000 -0.02982 -0.02912 2.79791 R16 2.75878 -0.00111 0.00000 -0.01182 -0.01153 2.74725 R17 2.04035 0.00059 0.00000 0.00217 0.00217 2.04252 R18 2.89996 -0.00421 0.00000 -0.00423 -0.00427 2.89569 R19 2.02685 0.00007 0.00000 0.00029 0.00029 2.02714 R20 2.51783 0.00047 0.00000 0.00644 0.00634 2.52417 R21 2.02822 -0.00015 0.00000 0.00059 0.00059 2.02882 R22 2.25165 0.00040 0.00000 0.00148 0.00148 2.25313 R23 2.68032 0.00174 0.00000 0.00827 0.00798 2.68830 R24 2.25138 -0.00010 0.00000 0.00068 0.00068 2.25206 R25 2.61955 0.00078 0.00000 0.00079 0.00027 2.61982 A1 1.93962 0.00143 0.00000 -0.00126 -0.00255 1.93707 A2 1.88678 0.00115 0.00000 0.01334 0.01367 1.90046 A3 1.91221 -0.00258 0.00000 -0.01390 -0.01339 1.89882 A4 1.92297 -0.00122 0.00000 -0.00377 -0.00329 1.91968 A5 1.93947 0.00068 0.00000 0.01247 0.01270 1.95217 A6 1.86040 0.00050 0.00000 -0.00710 -0.00726 1.85314 A7 1.82220 -0.00698 0.00000 -0.05350 -0.05432 1.76788 A8 2.04492 -0.00127 0.00000 -0.00032 -0.00157 2.04335 A9 2.08388 -0.00263 0.00000 0.00710 0.00662 2.09050 A10 1.74501 0.00198 0.00000 -0.02010 -0.02027 1.72474 A11 1.51226 0.01108 0.00000 0.01678 0.01725 1.52951 A12 2.07746 0.00154 0.00000 0.01802 0.01774 2.09520 A13 1.91781 -0.01147 0.00000 -0.03812 -0.03827 1.87953 A14 1.96193 0.00098 0.00000 0.01995 0.01994 1.98187 A15 1.93948 0.00041 0.00000 -0.01343 -0.01317 1.92631 A16 1.84410 0.00622 0.00000 -0.00459 -0.00457 1.83954 A17 1.81517 0.00727 0.00000 0.03024 0.03004 1.84522 A18 1.97635 -0.00320 0.00000 0.00478 0.00469 1.98104 A19 1.89173 0.00051 0.00000 0.00212 0.00144 1.89316 A20 1.94705 -0.00155 0.00000 -0.01098 -0.01090 1.93615 A21 1.91897 0.00062 0.00000 0.00100 0.00125 1.92021 A22 1.87709 0.00053 0.00000 -0.00877 -0.00855 1.86854 A23 1.95421 -0.00150 0.00000 0.00563 0.00576 1.95997 A24 1.87510 0.00133 0.00000 0.01062 0.01054 1.88565 A25 1.58597 0.00490 0.00000 -0.05623 -0.05538 1.53059 A26 1.71973 0.00308 0.00000 -0.01484 -0.01527 1.70446 A27 1.86029 -0.00589 0.00000 -0.02918 -0.02863 1.83165 A28 2.18224 -0.00321 0.00000 0.02652 0.02448 2.20671 A29 2.10672 0.00112 0.00000 0.02422 0.02125 2.12797 A30 1.88632 0.00061 0.00000 0.00037 -0.00071 1.88561 A31 1.94079 0.00317 0.00000 -0.00882 -0.00894 1.93184 A32 1.80875 0.00294 0.00000 0.04158 0.04191 1.85066 A33 1.98148 -0.00618 0.00000 -0.02485 -0.02543 1.95605 A34 2.08180 -0.00444 0.00000 -0.00397 -0.00428 2.07753 A35 1.76771 0.00223 0.00000 0.00530 0.00556 1.77327 A36 1.88973 0.00140 0.00000 -0.01466 -0.01457 1.87516 A37 2.09814 0.00144 0.00000 -0.00015 -0.00036 2.09778 A38 2.03957 -0.00234 0.00000 0.00019 -0.00035 2.03922 A39 2.10894 0.00106 0.00000 -0.01087 -0.01095 2.09799 A40 2.03287 -0.00121 0.00000 0.01787 0.01775 2.05062 A41 2.08290 0.00050 0.00000 -0.01092 -0.01091 2.07199 A42 2.11707 0.00120 0.00000 -0.01367 -0.01375 2.10332 A43 2.33485 0.00023 0.00000 0.00824 0.00801 2.34286 A44 1.83351 -0.00244 0.00000 -0.00591 -0.00547 1.82804 A45 2.11096 0.00246 0.00000 -0.00292 -0.00313 2.10783 A46 2.25145 -0.00101 0.00000 0.00225 0.00222 2.25367 A47 1.90255 -0.00210 0.00000 -0.00600 -0.00599 1.89656 A48 2.12883 0.00311 0.00000 0.00347 0.00344 2.13227 A49 1.91293 0.00199 0.00000 -0.01101 -0.01129 1.90164 D1 -1.20130 -0.00374 0.00000 -0.07330 -0.07283 -1.27414 D2 -3.11153 -0.00113 0.00000 -0.01482 -0.01478 -3.12631 D3 0.44494 0.00453 0.00000 -0.08254 -0.08248 0.36246 D4 2.96957 -0.00386 0.00000 -0.07651 -0.07608 2.89349 D5 1.05935 -0.00125 0.00000 -0.01803 -0.01803 1.04132 D6 -1.66737 0.00442 0.00000 -0.08574 -0.08573 -1.75310 D7 0.94870 -0.00371 0.00000 -0.06800 -0.06773 0.88098 D8 -0.96152 -0.00110 0.00000 -0.00952 -0.00968 -0.97120 D9 2.59495 0.00457 0.00000 -0.07723 -0.07738 2.51757 D10 0.41060 -0.00176 0.00000 0.06721 0.06729 0.47789 D11 -1.65286 -0.00182 0.00000 0.08311 0.08318 -1.56969 D12 2.55187 -0.00290 0.00000 0.07617 0.07614 2.62801 D13 2.50151 -0.00020 0.00000 0.08061 0.08060 2.58211 D14 0.43805 -0.00026 0.00000 0.09651 0.09648 0.53453 D15 -1.64040 -0.00134 0.00000 0.08957 0.08945 -1.55095 D16 -1.72369 0.00006 0.00000 0.07717 0.07737 -1.64631 D17 2.49603 0.00001 0.00000 0.09306 0.09326 2.58929 D18 0.41758 -0.00107 0.00000 0.08612 0.08622 0.50381 D19 2.88019 0.00339 0.00000 0.01204 0.01112 2.89131 D20 0.68720 0.00531 0.00000 -0.00212 -0.00313 0.68407 D21 -1.26486 0.00513 0.00000 0.01133 0.01067 -1.25420 D22 -1.28086 0.00026 0.00000 -0.01606 -0.01583 -1.29670 D23 2.80934 0.00218 0.00000 -0.03022 -0.03008 2.77925 D24 0.85727 0.00201 0.00000 -0.01676 -0.01628 0.84099 D25 0.79430 0.00375 0.00000 0.00446 0.00422 0.79852 D26 -1.39869 0.00567 0.00000 -0.00969 -0.01003 -1.40871 D27 2.93243 0.00549 0.00000 0.00376 0.00377 2.93620 D28 -0.74035 -0.00264 0.00000 0.05070 0.05101 -0.68934 D29 2.73218 -0.00443 0.00000 0.07458 0.07493 2.80711 D30 1.08623 -0.00462 0.00000 -0.00076 -0.00122 1.08501 D31 -1.72442 -0.00641 0.00000 0.02312 0.02270 -1.70173 D32 2.82385 0.00382 0.00000 -0.01387 -0.01405 2.80981 D33 0.01320 0.00203 0.00000 0.01001 0.00987 0.02307 D34 0.94704 0.00013 0.00000 -0.02147 -0.02117 0.92587 D35 3.05446 -0.00113 0.00000 -0.03845 -0.03821 3.01625 D36 -1.17269 -0.00004 0.00000 -0.02774 -0.02741 -1.20010 D37 2.99539 0.00102 0.00000 -0.03964 -0.03973 2.95566 D38 -1.18038 -0.00024 0.00000 -0.05662 -0.05677 -1.23715 D39 0.87567 0.00085 0.00000 -0.04591 -0.04597 0.82969 D40 -1.05230 -0.00218 0.00000 -0.02804 -0.02809 -1.08039 D41 1.05512 -0.00344 0.00000 -0.04502 -0.04513 1.00999 D42 3.11116 -0.00234 0.00000 -0.03431 -0.03433 3.07683 D43 -1.46441 0.00049 0.00000 -0.03659 -0.03635 -1.50076 D44 2.56148 0.00196 0.00000 -0.05520 -0.05519 2.50629 D45 0.51547 0.00154 0.00000 -0.05083 -0.05013 0.46533 D46 2.69831 0.00192 0.00000 -0.03676 -0.03690 2.66141 D47 0.44101 0.00339 0.00000 -0.05538 -0.05574 0.38527 D48 -1.60500 0.00297 0.00000 -0.05101 -0.05069 -1.65568 D49 0.61292 -0.00060 0.00000 -0.05412 -0.05434 0.55857 D50 -1.64438 0.00087 0.00000 -0.07273 -0.07318 -1.71757 D51 2.59280 0.00045 0.00000 -0.06836 -0.06813 2.52466 D52 -2.58247 0.00298 0.00000 -0.04996 -0.05024 -2.63271 D53 0.84376 0.00221 0.00000 -0.00700 -0.00714 0.83662 D54 1.63826 0.01214 0.00000 -0.01574 -0.01556 1.62269 D55 -1.21870 0.01137 0.00000 0.02722 0.02753 -1.19116 D56 -0.35478 0.00203 0.00000 -0.03016 -0.03034 -0.38512 D57 3.07145 0.00127 0.00000 0.01280 0.01275 3.08421 D58 0.47389 0.00080 0.00000 0.02527 0.02436 0.49825 D59 2.57675 0.00419 0.00000 0.07209 0.07142 2.64817 D60 -1.63679 0.00527 0.00000 0.05540 0.05491 -1.58188 D61 -1.22116 -0.00678 0.00000 0.09968 0.09974 -1.12142 D62 0.88170 -0.00338 0.00000 0.14649 0.14680 1.02851 D63 2.95135 -0.00231 0.00000 0.12980 0.13029 3.08165 D64 2.40506 -0.00420 0.00000 -0.01243 -0.01297 2.39210 D65 -1.77526 -0.00080 0.00000 0.03438 0.03410 -1.74116 D66 0.29439 0.00027 0.00000 0.01769 0.01759 0.31198 D67 -1.86460 0.00562 0.00000 -0.06766 -0.06770 -1.93230 D68 1.37442 0.00227 0.00000 -0.05989 -0.06011 1.31432 D69 -0.09723 0.00824 0.00000 -0.14642 -0.14672 -0.24394 D70 -3.14139 0.00489 0.00000 -0.13864 -0.13912 3.00267 D71 2.58467 0.00438 0.00000 -0.03892 -0.03870 2.54597 D72 -0.45950 0.00103 0.00000 -0.03114 -0.03110 -0.49060 D73 1.06280 -0.00240 0.00000 0.03402 0.03408 1.09688 D74 -2.10736 -0.00244 0.00000 0.02293 0.02297 -2.08438 D75 -3.13860 -0.00019 0.00000 0.01502 0.01509 -3.12351 D76 -0.02556 -0.00023 0.00000 0.00393 0.00398 -0.02158 D77 -0.93543 -0.00342 0.00000 0.00618 0.00612 -0.92931 D78 2.17760 -0.00346 0.00000 -0.00490 -0.00499 2.17261 D79 0.05322 0.00064 0.00000 -0.00797 -0.00803 0.04519 D80 2.85693 0.00230 0.00000 -0.03163 -0.03167 2.82526 D81 -2.80186 -0.00020 0.00000 0.03340 0.03324 -2.76863 D82 0.00185 0.00147 0.00000 0.00974 0.00959 0.01144 D83 0.44671 -0.00067 0.00000 0.03144 0.03150 0.47820 D84 -2.61290 -0.00339 0.00000 0.03719 0.03703 -2.57587 D85 -0.26275 0.00032 0.00000 -0.02188 -0.02177 -0.28453 D86 2.85267 0.00021 0.00000 -0.03205 -0.03196 2.82071 Item Value Threshold Converged? Maximum Force 0.041636 0.000450 NO RMS Force 0.005082 0.000300 NO Maximum Displacement 0.240825 0.001800 NO RMS Displacement 0.049119 0.001200 NO Predicted change in Energy= 1.584731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880717 0.545122 1.617389 2 6 0 -1.333974 1.337652 0.417099 3 6 0 -1.333532 -1.291602 -0.027767 4 6 0 -1.261897 -0.950815 1.471332 5 1 0 -1.343322 0.961220 2.509054 6 1 0 -2.242997 -1.142589 1.887988 7 6 0 0.158436 0.644410 -1.165962 8 1 0 -0.480115 1.074686 -1.894893 9 6 0 0.211325 -0.782838 -0.775689 10 1 0 0.436972 -1.524576 -1.528790 11 1 0 -1.413091 -2.346618 -0.225692 12 1 0 -1.106512 2.385343 0.409864 13 6 0 -2.376915 -0.491442 -0.685103 14 1 0 -2.889853 -0.875776 -1.545277 15 6 0 -2.381865 0.819679 -0.429907 16 6 0 1.419421 1.261407 -0.788193 17 6 0 1.366537 -0.784407 0.231053 18 8 0 2.097221 2.123032 -1.257000 19 8 0 1.834930 -1.697608 0.836786 20 8 0 1.874678 0.502013 0.325277 21 1 0 -2.906409 1.498626 -1.075284 22 1 0 0.179238 0.677896 1.740040 23 1 0 -0.551425 -1.564758 1.995912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508059 0.000000 3 C 2.507017 2.666623 0.000000 4 C 1.550632 2.520651 1.539014 0.000000 5 H 1.087294 2.125574 3.392752 2.177011 0.000000 6 H 2.185726 3.023480 2.125899 1.083022 2.370897 7 C 2.972665 2.283408 2.696219 3.393730 3.982636 8 H 3.574499 2.478615 3.132698 4.005659 4.489182 9 C 2.946670 2.882216 1.790198 2.692156 4.030907 10 H 3.989787 3.887812 2.332816 3.495152 5.064861 11 H 3.470235 3.740760 1.076366 2.202502 4.292493 12 H 2.212581 1.072124 3.709849 3.504399 2.547706 13 C 2.935055 2.376586 1.470033 2.470729 3.658030 14 H 4.007249 3.342296 2.213117 3.428673 4.712103 15 C 2.553478 1.443534 2.391281 2.829079 3.120273 16 C 3.404486 3.006613 3.830776 4.145943 4.312157 17 C 2.956303 3.439550 2.759457 2.911125 3.947131 18 O 4.429450 3.897759 4.994076 5.308107 5.231664 19 O 3.607482 4.408049 3.309296 3.248182 4.468461 20 O 3.043619 3.316952 3.692466 3.641738 3.916029 21 H 3.501869 2.173861 3.369956 3.897362 3.947091 22 H 1.075257 2.115482 3.048366 2.191295 1.729117 23 H 2.168711 3.395441 2.186683 1.075585 2.696476 6 7 8 9 10 6 H 0.000000 7 C 4.276313 0.000000 8 H 4.725912 1.060294 0.000000 9 C 3.639820 1.480591 2.276204 0.000000 10 H 4.359188 2.216693 2.780511 1.080857 0.000000 11 H 2.570228 3.507143 3.919438 2.320911 2.407603 12 H 3.990333 2.667239 2.724353 3.630373 4.629059 13 C 2.657579 2.819466 2.741204 2.606167 3.114022 14 H 3.503844 3.427377 3.119836 3.196594 3.389540 15 C 3.040135 2.650589 2.414097 3.067941 3.827390 16 C 5.133658 1.453780 2.206328 2.374572 3.045552 17 C 3.987789 2.335097 3.374314 1.532334 2.123438 18 O 6.276362 2.439979 2.854574 3.497477 4.016882 19 O 4.247654 3.508088 4.528479 2.464341 2.753212 20 O 4.701279 2.278060 3.286664 2.372702 3.100262 21 H 4.024563 3.182951 2.595841 3.874933 4.530300 22 H 3.033690 2.906269 3.715498 2.909239 3.950007 23 H 1.746794 3.921961 4.702139 2.979087 3.660884 11 12 13 14 15 11 H 0.000000 12 H 4.784285 0.000000 13 C 2.140489 3.329981 0.000000 14 H 2.466882 4.199736 1.072715 0.000000 15 C 3.317479 2.187018 1.335735 2.092049 0.000000 16 C 4.621403 3.013123 4.182735 4.869350 3.843600 17 C 3.221094 4.024333 3.865049 4.613085 4.130433 18 O 5.776128 3.620931 5.213486 5.826394 4.737617 19 O 3.478464 5.050231 4.637955 5.354737 5.071746 20 O 4.384939 3.527263 4.481503 5.300758 4.334671 21 H 4.211615 2.496310 2.095942 2.420527 1.073604 22 H 3.943006 2.517518 3.712491 4.756735 3.359766 23 H 2.507848 4.292665 3.416470 4.299182 3.862726 16 17 18 19 20 16 C 0.000000 17 C 2.286266 0.000000 18 O 1.192305 3.346850 0.000000 19 O 3.401320 1.191739 4.364634 0.000000 20 O 1.422587 1.386348 2.276144 2.258662 0.000000 21 H 4.341831 5.017651 5.045713 6.029280 5.080709 22 H 2.875848 2.413514 3.840485 3.033184 2.215176 23 H 4.429750 2.720708 5.585388 2.656297 3.598408 21 22 23 21 H 0.000000 22 H 4.256861 0.000000 23 H 4.935840 2.372516 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 -0.964802 -0.160170 1.593596 2 6 0 -1.010756 1.204931 0.954354 3 6 0 -1.549313 -0.756267 -0.770332 4 6 0 -1.654547 -1.218168 0.693955 5 1 0 -1.461301 -0.113289 2.559773 6 1 0 -2.709210 -1.296261 0.927458 7 6 0 0.523949 0.966696 -0.719526 8 1 0 0.136265 1.857783 -1.143659 9 6 0 0.175212 -0.417858 -1.111367 10 1 0 0.345324 -0.733044 -2.131157 11 1 0 -1.838481 -1.510959 -1.481236 12 1 0 -0.546994 2.010097 1.489221 13 6 0 -2.250334 0.522572 -0.955094 14 1 0 -2.685846 0.766830 -1.904507 15 6 0 -1.991942 1.485818 -0.066513 16 6 0 1.811637 0.932994 -0.045581 17 6 0 1.110791 -1.236554 -0.215557 18 8 0 2.741175 1.677626 0.009847 19 8 0 1.243564 -2.418972 -0.148486 20 8 0 1.881924 -0.363369 0.536017 21 1 0 -2.226500 2.509637 -0.288780 22 1 0 0.060410 -0.413762 1.795602 23 1 0 -1.206352 -2.183284 0.850650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2749092 0.8471044 0.6665197 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.3160418499 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.009458 -0.003057 0.004771 Ang= -1.26 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.598679857 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0024 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 -0.005961019 0.000750422 0.005942400 2 6 0.036709548 -0.015337038 -0.038435731 3 6 0.031668079 0.000560470 -0.012155512 4 6 0.000149350 0.003286851 -0.003681046 5 1 -0.001564175 -0.000345102 -0.001052283 6 1 0.000525475 0.002271070 0.001416274 7 6 -0.035760735 0.018787302 0.043202872 8 1 0.011056946 -0.005871678 -0.014811067 9 6 -0.029629929 -0.001238345 0.022107274 10 1 -0.007513017 0.002710286 -0.003962919 11 1 0.000730163 -0.001089401 0.001911937 12 1 -0.006016409 0.001579681 0.002273668 13 6 0.008728371 0.000304580 -0.008369864 14 1 -0.007103440 -0.004090124 0.006013841 15 6 0.003983249 0.006699956 -0.005022892 16 6 0.006795439 -0.007869482 -0.003727298 17 6 -0.000847083 -0.003783712 0.000421002 18 8 -0.007286357 0.009452888 0.006782595 19 8 -0.003560321 -0.000210968 0.001861402 20 8 0.006280625 -0.005045482 -0.006831668 21 1 -0.005876567 0.000894950 0.005734432 22 1 0.000985189 0.000512268 0.001533101 23 1 0.003506619 -0.002929391 -0.001150519 ------------------------------------------------------------------- Cartesian Forces: Max 0.043202872 RMS 0.012378316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037856333 RMS 0.004885784 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01296 -0.00371 0.00363 0.00979 0.01339 Eigenvalues --- 0.01521 0.01763 0.02117 0.02247 0.02776 Eigenvalues --- 0.02914 0.03166 0.03679 0.04086 0.04198 Eigenvalues --- 0.04286 0.04488 0.04662 0.04822 0.04895 Eigenvalues --- 0.05320 0.05523 0.06139 0.06476 0.07450 Eigenvalues --- 0.08050 0.08289 0.08592 0.09161 0.10483 Eigenvalues --- 0.11731 0.11884 0.12047 0.13029 0.13751 Eigenvalues --- 0.17224 0.17792 0.20120 0.20269 0.22497 Eigenvalues --- 0.23351 0.24157 0.24820 0.25525 0.25787 Eigenvalues --- 0.27203 0.29761 0.32299 0.36909 0.37052 Eigenvalues --- 0.37497 0.37934 0.38141 0.38182 0.38338 Eigenvalues --- 0.38418 0.38475 0.40095 0.40283 0.40299 Eigenvalues --- 0.62315 1.03359 1.04721 Eigenvectors required to have negative eigenvalues: R5 D69 D70 D63 R9 1 -0.71442 0.20540 0.18249 -0.16972 -0.16489 D29 D54 D61 D67 D62 1 -0.15213 0.15134 -0.13036 0.12200 -0.11789 RFO step: Lambda0=4.036098663D-02 Lambda=-1.73772089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03285450 RMS(Int)= 0.00234775 Iteration 2 RMS(Cart)= 0.00373090 RMS(Int)= 0.00048880 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00048879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84982 0.00247 0.00000 -0.00857 -0.00856 2.84126 R2 2.93027 -0.00301 0.00000 -0.01378 -0.01406 2.91621 R3 2.05469 -0.00033 0.00000 0.00103 0.00103 2.05572 R4 2.03194 0.00121 0.00000 -0.00036 -0.00036 2.03158 R5 4.31502 -0.03786 0.00000 0.22914 0.22890 4.54391 R6 2.02602 0.00025 0.00000 -0.00217 -0.00217 2.02385 R7 2.72788 -0.00129 0.00000 -0.02618 -0.02594 2.70194 R8 2.90831 -0.00307 0.00000 0.00146 0.00134 2.90965 R9 3.38298 -0.03762 0.00000 -0.13725 -0.13695 3.24604 R10 2.03404 0.00066 0.00000 0.00247 0.00247 2.03651 R11 2.77796 0.00104 0.00000 -0.00499 -0.00510 2.77286 R12 2.04661 -0.00033 0.00000 -0.00056 -0.00056 2.04606 R13 2.03256 0.00343 0.00000 0.00244 0.00244 2.03500 R14 2.00367 0.00114 0.00000 -0.00327 -0.00327 2.00039 R15 2.79791 0.00128 0.00000 -0.01123 -0.01067 2.78724 R16 2.74725 0.00056 0.00000 -0.01024 -0.00981 2.73744 R17 2.04252 -0.00067 0.00000 0.00004 0.00004 2.04256 R18 2.89569 -0.00202 0.00000 0.00145 0.00120 2.89689 R19 2.02714 0.00004 0.00000 0.00068 0.00068 2.02782 R20 2.52417 0.00392 0.00000 0.01022 0.01037 2.53455 R21 2.02882 -0.00001 0.00000 0.00069 0.00069 2.02951 R22 2.25313 0.00002 0.00000 0.00029 0.00029 2.25342 R23 2.68830 0.00172 0.00000 0.01306 0.01299 2.70129 R24 2.25206 -0.00029 0.00000 0.00051 0.00051 2.25257 R25 2.61982 0.00107 0.00000 -0.00968 -0.01017 2.60965 A1 1.93707 0.00070 0.00000 0.00130 0.00119 1.93826 A2 1.90046 0.00053 0.00000 0.00881 0.00889 1.90935 A3 1.89882 -0.00098 0.00000 -0.01157 -0.01161 1.88721 A4 1.91968 0.00001 0.00000 0.00422 0.00421 1.92389 A5 1.95217 -0.00051 0.00000 0.00318 0.00318 1.95535 A6 1.85314 0.00024 0.00000 -0.00613 -0.00612 1.84702 A7 1.76788 -0.00249 0.00000 -0.03888 -0.03877 1.72911 A8 2.04335 -0.00130 0.00000 0.00622 0.00523 2.04857 A9 2.09050 0.00054 0.00000 0.01622 0.01433 2.10483 A10 1.72474 0.00347 0.00000 0.00213 0.00234 1.72708 A11 1.52951 0.00287 0.00000 -0.04431 -0.04384 1.48567 A12 2.09520 -0.00056 0.00000 0.00608 0.00511 2.10031 A13 1.87953 -0.00438 0.00000 0.02284 0.02347 1.90300 A14 1.98187 -0.00011 0.00000 -0.00774 -0.00788 1.97399 A15 1.92631 0.00143 0.00000 -0.00834 -0.00884 1.91746 A16 1.83954 0.00362 0.00000 -0.00171 -0.00189 1.83764 A17 1.84522 0.00035 0.00000 0.00073 0.00062 1.84584 A18 1.98104 -0.00104 0.00000 -0.00283 -0.00267 1.97837 A19 1.89316 -0.00008 0.00000 -0.00053 -0.00082 1.89235 A20 1.93615 -0.00151 0.00000 -0.00932 -0.00929 1.92686 A21 1.92021 0.00104 0.00000 0.00307 0.00314 1.92336 A22 1.86854 0.00070 0.00000 -0.00542 -0.00547 1.86307 A23 1.95997 -0.00088 0.00000 0.00788 0.00804 1.96801 A24 1.88565 0.00068 0.00000 0.00384 0.00382 1.88947 A25 1.53059 0.00466 0.00000 -0.03542 -0.03467 1.49592 A26 1.70446 0.00079 0.00000 -0.05402 -0.05402 1.65043 A27 1.83165 -0.00396 0.00000 -0.02255 -0.02266 1.80899 A28 2.20671 -0.00247 0.00000 0.01077 0.00712 2.21383 A29 2.12797 0.00019 0.00000 0.02586 0.02372 2.15168 A30 1.88561 0.00137 0.00000 0.00618 0.00459 1.89020 A31 1.93184 0.00521 0.00000 0.05110 0.05121 1.98305 A32 1.85066 -0.00244 0.00000 -0.03692 -0.03765 1.81301 A33 1.95605 -0.00357 0.00000 -0.02154 -0.02232 1.93373 A34 2.07753 -0.00197 0.00000 0.00934 0.00954 2.08706 A35 1.77327 0.00045 0.00000 0.00558 0.00623 1.77951 A36 1.87516 0.00202 0.00000 -0.00967 -0.01051 1.86464 A37 2.09778 0.00009 0.00000 0.00193 0.00197 2.09976 A38 2.03922 0.00013 0.00000 0.00430 0.00415 2.04337 A39 2.09799 0.00075 0.00000 -0.00809 -0.00799 2.09000 A40 2.05062 -0.00289 0.00000 0.00692 0.00711 2.05772 A41 2.07199 0.00167 0.00000 0.00120 0.00114 2.07313 A42 2.10332 0.00215 0.00000 -0.00662 -0.00675 2.09657 A43 2.34286 -0.00029 0.00000 0.00511 0.00479 2.34766 A44 1.82804 -0.00164 0.00000 0.00441 0.00506 1.83310 A45 2.10783 0.00211 0.00000 -0.01005 -0.01037 2.09747 A46 2.25367 -0.00174 0.00000 -0.00787 -0.00773 2.24594 A47 1.89656 -0.00030 0.00000 -0.00026 -0.00055 1.89600 A48 2.13227 0.00203 0.00000 0.00821 0.00836 2.14063 A49 1.90164 0.00173 0.00000 -0.00222 -0.00241 1.89922 D1 -1.27414 0.00128 0.00000 -0.00251 -0.00232 -1.27646 D2 -3.12631 -0.00088 0.00000 0.01570 0.01586 -3.11045 D3 0.36246 0.00332 0.00000 -0.07358 -0.07375 0.28871 D4 2.89349 0.00046 0.00000 -0.01436 -0.01425 2.87924 D5 1.04132 -0.00169 0.00000 0.00385 0.00393 1.04525 D6 -1.75310 0.00251 0.00000 -0.08542 -0.08568 -1.83878 D7 0.88098 0.00043 0.00000 -0.00558 -0.00546 0.87552 D8 -0.97120 -0.00173 0.00000 0.01263 0.01272 -0.95847 D9 2.51757 0.00247 0.00000 -0.07665 -0.07689 2.44069 D10 0.47789 -0.00197 0.00000 0.05487 0.05465 0.53254 D11 -1.56969 -0.00189 0.00000 0.06711 0.06701 -1.50268 D12 2.62801 -0.00245 0.00000 0.06626 0.06613 2.69415 D13 2.58211 -0.00083 0.00000 0.06953 0.06942 2.65153 D14 0.53453 -0.00076 0.00000 0.08176 0.08178 0.61631 D15 -1.55095 -0.00132 0.00000 0.08092 0.08091 -1.47005 D16 -1.64631 -0.00084 0.00000 0.06659 0.06650 -1.57981 D17 2.58929 -0.00077 0.00000 0.07883 0.07886 2.66815 D18 0.50381 -0.00133 0.00000 0.07798 0.07798 0.58179 D19 2.89131 0.00167 0.00000 0.00634 0.00731 2.89862 D20 0.68407 0.00349 0.00000 0.00300 0.00370 0.68777 D21 -1.25420 0.00274 0.00000 0.02023 0.02050 -1.23370 D22 -1.29670 0.00067 0.00000 0.00217 0.00252 -1.29417 D23 2.77925 0.00249 0.00000 -0.00117 -0.00109 2.77817 D24 0.84099 0.00174 0.00000 0.01606 0.01571 0.85670 D25 0.79852 0.00069 0.00000 0.00153 0.00142 0.79995 D26 -1.40871 0.00251 0.00000 -0.00181 -0.00219 -1.41090 D27 2.93620 0.00176 0.00000 0.01543 0.01461 2.95081 D28 -0.68934 -0.00126 0.00000 0.05772 0.05798 -0.63136 D29 2.80711 -0.00446 0.00000 0.05460 0.05486 2.86197 D30 1.08501 -0.00244 0.00000 -0.01144 -0.01182 1.07319 D31 -1.70173 -0.00564 0.00000 -0.01456 -0.01494 -1.71667 D32 2.80981 0.00320 0.00000 -0.03434 -0.03438 2.77543 D33 0.02307 0.00000 0.00000 -0.03746 -0.03750 -0.01443 D34 0.92587 -0.00056 0.00000 -0.00358 -0.00357 0.92230 D35 3.01625 -0.00201 0.00000 -0.01795 -0.01802 2.99822 D36 -1.20010 -0.00124 0.00000 -0.01218 -0.01223 -1.21233 D37 2.95566 0.00102 0.00000 0.00460 0.00467 2.96033 D38 -1.23715 -0.00043 0.00000 -0.00978 -0.00979 -1.24693 D39 0.82969 0.00033 0.00000 -0.00400 -0.00399 0.82570 D40 -1.08039 0.00072 0.00000 -0.01281 -0.01272 -1.09310 D41 1.00999 -0.00073 0.00000 -0.02719 -0.02717 0.98282 D42 3.07683 0.00004 0.00000 -0.02141 -0.02137 3.05546 D43 -1.50076 0.00132 0.00000 -0.02437 -0.02460 -1.52536 D44 2.50629 0.00200 0.00000 -0.04468 -0.04411 2.46218 D45 0.46533 0.00292 0.00000 0.00051 0.00034 0.46568 D46 2.66141 0.00176 0.00000 -0.02623 -0.02661 2.63480 D47 0.38527 0.00243 0.00000 -0.04653 -0.04612 0.33915 D48 -1.65568 0.00336 0.00000 -0.00135 -0.00166 -1.65734 D49 0.55857 0.00101 0.00000 -0.02250 -0.02293 0.53564 D50 -1.71757 0.00169 0.00000 -0.04281 -0.04244 -1.76001 D51 2.52466 0.00262 0.00000 0.00238 0.00202 2.52668 D52 -2.63271 0.00367 0.00000 -0.01572 -0.01557 -2.64827 D53 0.83662 0.00034 0.00000 -0.00809 -0.00793 0.82869 D54 1.62269 0.00792 0.00000 -0.03886 -0.03911 1.58359 D55 -1.19116 0.00459 0.00000 -0.03122 -0.03147 -1.22263 D56 -0.38512 0.00388 0.00000 -0.03578 -0.03584 -0.42096 D57 3.08421 0.00055 0.00000 -0.02815 -0.02820 3.05601 D58 0.49825 0.00075 0.00000 0.01009 0.01024 0.50848 D59 2.64817 0.00047 0.00000 0.01238 0.01257 2.66075 D60 -1.58188 0.00232 0.00000 0.00920 0.00896 -1.57292 D61 -1.12142 -0.00526 0.00000 0.09298 0.09309 -1.02833 D62 1.02851 -0.00554 0.00000 0.09526 0.09542 1.12393 D63 3.08165 -0.00369 0.00000 0.09209 0.09181 -3.10973 D64 2.39210 -0.00288 0.00000 -0.03371 -0.03349 2.35860 D65 -1.74116 -0.00316 0.00000 -0.03143 -0.03116 -1.77232 D66 0.31198 -0.00131 0.00000 -0.03461 -0.03477 0.27721 D67 -1.93230 0.00494 0.00000 -0.04202 -0.04179 -1.97409 D68 1.31432 0.00284 0.00000 -0.03522 -0.03518 1.27914 D69 -0.24394 0.00811 0.00000 -0.09148 -0.09200 -0.33594 D70 3.00267 0.00601 0.00000 -0.08468 -0.08538 2.91729 D71 2.54597 0.00516 0.00000 0.02470 0.02502 2.57099 D72 -0.49060 0.00305 0.00000 0.03150 0.03163 -0.45897 D73 1.09688 -0.00455 0.00000 -0.02707 -0.02701 1.06987 D74 -2.08438 -0.00476 0.00000 -0.02449 -0.02450 -2.10889 D75 -3.12351 0.00020 0.00000 0.02616 0.02613 -3.09738 D76 -0.02158 -0.00001 0.00000 0.02873 0.02863 0.00705 D77 -0.92931 -0.00086 0.00000 0.03528 0.03537 -0.89394 D78 2.17261 -0.00107 0.00000 0.03786 0.03788 2.21049 D79 0.04519 0.00051 0.00000 -0.01700 -0.01705 0.02814 D80 2.82526 0.00364 0.00000 -0.01210 -0.01216 2.81310 D81 -2.76863 -0.00269 0.00000 -0.01135 -0.01141 -2.78004 D82 0.01144 0.00044 0.00000 -0.00645 -0.00652 0.00492 D83 0.47820 -0.00291 0.00000 -0.01292 -0.01274 0.46547 D84 -2.57587 -0.00452 0.00000 -0.00823 -0.00824 -2.58410 D85 -0.28453 0.00150 0.00000 -0.00926 -0.00910 -0.29363 D86 2.82071 0.00121 0.00000 -0.00732 -0.00720 2.81351 Item Value Threshold Converged? Maximum Force 0.037856 0.000450 NO RMS Force 0.004886 0.000300 NO Maximum Displacement 0.127946 0.001800 NO RMS Displacement 0.033800 0.001200 NO Predicted change in Energy= 8.182757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877242 0.544369 1.621763 2 6 0 -1.386523 1.353476 0.461340 3 6 0 -1.288621 -1.275435 -0.043507 4 6 0 -1.240656 -0.946665 1.459940 5 1 0 -1.296139 0.935449 2.546413 6 1 0 -2.231104 -1.138546 1.852996 7 6 0 0.174576 0.630924 -1.218742 8 1 0 -0.490823 1.072492 -1.913591 9 6 0 0.183574 -0.775206 -0.773580 10 1 0 0.399127 -1.559024 -1.485943 11 1 0 -1.360209 -2.332024 -0.243204 12 1 0 -1.164050 2.401075 0.456099 13 6 0 -2.343032 -0.488076 -0.692623 14 1 0 -2.835825 -0.861791 -1.569539 15 6 0 -2.385765 0.822975 -0.412977 16 6 0 1.422277 1.244632 -0.812520 17 6 0 1.326175 -0.777525 0.248403 18 8 0 2.125048 2.092189 -1.270470 19 8 0 1.767224 -1.693521 0.870744 20 8 0 1.847468 0.498649 0.330319 21 1 0 -2.915010 1.495533 -1.061803 22 1 0 0.184742 0.695078 1.694189 23 1 0 -0.539077 -1.560970 1.998530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503530 0.000000 3 C 2.500809 2.678736 0.000000 4 C 1.543192 2.511798 1.539722 0.000000 5 H 1.087839 2.128484 3.405253 2.173903 0.000000 6 H 2.172238 2.976609 2.122201 1.082728 2.378328 7 C 3.030228 2.404535 2.675131 3.415700 4.053656 8 H 3.595408 2.553728 3.105874 4.002493 4.534197 9 C 2.933305 2.919164 1.717728 2.654513 4.017243 10 H 3.963738 3.932316 2.238199 3.426674 5.035495 11 H 3.461935 3.752330 1.077675 2.198683 4.296794 12 H 2.210969 1.070974 3.712391 3.495845 2.556348 13 C 2.927604 2.374416 1.467334 2.461517 3.689683 14 H 3.999718 3.336518 2.212174 3.424837 4.747817 15 C 2.548221 1.429806 2.396572 2.819702 3.155618 16 C 3.421095 3.086086 3.780355 4.130021 4.332183 17 C 2.913515 3.456189 2.677739 2.843423 3.884798 18 O 4.446853 3.984469 4.949693 5.293178 5.254632 19 O 3.544768 4.404307 3.216961 3.154724 4.370759 20 O 3.015619 3.347625 3.622454 3.591864 3.870934 21 H 3.501249 2.162502 3.370509 3.889343 3.994203 22 H 1.075067 2.102922 3.012193 2.186768 1.725419 23 H 2.165355 3.402222 2.193915 1.076876 2.665600 6 7 8 9 10 6 H 0.000000 7 C 4.284145 0.000000 8 H 4.701536 1.058561 0.000000 9 C 3.586306 1.474942 2.273417 0.000000 10 H 4.271233 2.217587 2.810653 1.080876 0.000000 11 H 2.564547 3.476536 3.890598 2.255714 2.288491 12 H 3.952068 2.780368 2.798892 3.662917 4.679469 13 C 2.629794 2.804874 2.712345 2.544157 3.048889 14 H 3.486549 3.378428 3.059225 3.123751 3.310292 15 C 3.001020 2.691001 2.430001 3.047248 3.818481 16 C 5.111919 1.448590 2.214033 2.369737 3.059547 17 C 3.919094 2.337183 3.376131 1.532969 2.116156 18 O 6.258574 2.437685 2.880307 3.498311 4.044328 19 O 4.154449 3.507923 4.527927 2.460702 2.728324 20 O 4.651205 2.283780 3.291205 2.368511 3.103308 21 H 3.987751 3.212121 2.604072 3.852344 4.526999 22 H 3.037057 2.913656 3.689838 2.872564 3.903867 23 H 1.750022 3.957846 4.716157 2.970563 3.608570 11 12 13 14 15 11 H 0.000000 12 H 4.788499 0.000000 13 C 2.137303 3.325169 0.000000 14 H 2.469451 4.188596 1.073075 0.000000 15 C 3.321837 2.176759 1.341224 2.092517 0.000000 16 C 4.567146 3.104166 4.146590 4.810565 3.852092 17 C 3.142420 4.043248 3.798999 4.542495 4.096038 18 O 5.725028 3.727549 5.191860 5.781497 4.763783 19 O 3.380740 5.052723 4.559761 5.275872 5.022749 20 O 4.316344 3.564307 4.424966 5.233879 4.310213 21 H 4.211615 2.487950 2.097178 2.412684 1.073970 22 H 3.911996 2.502505 3.672379 4.711645 3.326262 23 H 2.508815 4.297381 3.412867 4.300583 3.861193 16 17 18 19 20 16 C 0.000000 17 C 2.285588 0.000000 18 O 1.192458 3.343715 0.000000 19 O 3.403691 1.192007 4.363993 0.000000 20 O 1.429461 1.380969 2.275729 2.259227 0.000000 21 H 4.351685 4.987092 5.079540 5.985660 5.060927 22 H 2.849051 2.358332 3.808662 2.981227 2.159487 23 H 4.429483 2.675051 5.579381 2.570699 3.566589 21 22 23 21 H 0.000000 22 H 4.224298 0.000000 23 H 4.934867 2.388784 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 -0.972162 -0.177577 1.586759 2 6 0 -1.058176 1.206696 1.006247 3 6 0 -1.494152 -0.725893 -0.796709 4 6 0 -1.641921 -1.211240 0.657026 5 1 0 -1.446616 -0.188987 2.565615 6 1 0 -2.703844 -1.269313 0.860118 7 6 0 0.564936 0.981331 -0.753442 8 1 0 0.159126 1.881556 -1.134843 9 6 0 0.161338 -0.391726 -1.110201 10 1 0 0.310638 -0.746317 -2.120284 11 1 0 -1.775883 -1.471432 -1.522094 12 1 0 -0.597530 2.001221 1.557174 13 6 0 -2.198043 0.549820 -0.970383 14 1 0 -2.598635 0.821247 -1.928163 15 6 0 -1.979831 1.498085 -0.047313 16 6 0 1.827902 0.915173 -0.047078 17 6 0 1.067483 -1.234393 -0.205322 18 8 0 2.781601 1.626976 0.028764 19 8 0 1.160166 -2.421053 -0.141063 20 8 0 1.851692 -0.383922 0.548862 21 1 0 -2.209411 2.524539 -0.264329 22 1 0 0.064392 -0.403559 1.760702 23 1 0 -1.214154 -2.186625 0.816092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2762712 0.8538414 0.6745962 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8009276727 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.004933 0.003659 0.006264 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.589188507 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0022 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 -0.003833091 0.002958549 0.006312477 2 6 0.031871143 -0.013387400 -0.033578856 3 6 0.019503939 -0.001657642 -0.007746986 4 6 -0.002686992 0.001801851 -0.001793091 5 1 -0.002278690 0.000053152 -0.001528637 6 1 0.000603279 0.001269279 0.002289979 7 6 -0.028190572 0.017004739 0.045042307 8 1 0.010360464 -0.004740069 -0.015197251 9 6 -0.017146788 -0.004264682 0.018722450 10 1 -0.004375806 0.004446609 -0.006753196 11 1 -0.000738235 -0.000415400 0.002590305 12 1 -0.005420906 0.001994678 0.001943769 13 6 0.004400593 0.002381247 -0.007868591 14 1 -0.006831820 -0.004508185 0.005836007 15 6 0.001464374 0.004334186 -0.006624555 16 6 0.005854446 -0.009494004 -0.006273047 17 6 0.001834114 -0.002555452 -0.003065689 18 8 -0.006609451 0.012048357 0.006093516 19 8 -0.002786588 -0.000680199 0.002715019 20 8 0.006907914 -0.005432538 -0.006988844 21 1 -0.005580601 0.000578907 0.005686171 22 1 0.001048870 0.000525643 0.002453590 23 1 0.002630405 -0.002261625 -0.002266850 ------------------------------------------------------------------- Cartesian Forces: Max 0.045042307 RMS 0.010777461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029101621 RMS 0.003592797 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02297 0.00235 0.00504 0.01234 0.01334 Eigenvalues --- 0.01499 0.01908 0.02104 0.02340 0.02766 Eigenvalues --- 0.02851 0.03212 0.03649 0.04059 0.04168 Eigenvalues --- 0.04217 0.04486 0.04651 0.04818 0.04892 Eigenvalues --- 0.05262 0.05534 0.06085 0.06589 0.07335 Eigenvalues --- 0.08037 0.08283 0.08968 0.09192 0.10474 Eigenvalues --- 0.11732 0.12008 0.12132 0.13272 0.13760 Eigenvalues --- 0.17110 0.17752 0.20018 0.20338 0.22500 Eigenvalues --- 0.23258 0.24016 0.24815 0.25467 0.25672 Eigenvalues --- 0.27256 0.29796 0.32345 0.36913 0.37040 Eigenvalues --- 0.37497 0.37932 0.38140 0.38182 0.38340 Eigenvalues --- 0.38422 0.38481 0.40088 0.40281 0.40299 Eigenvalues --- 0.62192 1.03365 1.04757 Eigenvectors required to have negative eigenvalues: R5 R9 D69 D70 D63 1 0.74650 0.20484 -0.17327 -0.16316 0.16176 D29 D54 D61 D28 D62 1 0.14015 -0.13471 0.13181 0.12462 0.12055 RFO step: Lambda0=2.941408384D-02 Lambda=-1.05395691D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.03344738 RMS(Int)= 0.00600676 Iteration 2 RMS(Cart)= 0.01007792 RMS(Int)= 0.00037253 Iteration 3 RMS(Cart)= 0.00002218 RMS(Int)= 0.00037221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84126 0.00229 0.00000 -0.01195 -0.01142 2.82984 R2 2.91621 -0.00007 0.00000 0.00106 0.00130 2.91751 R3 2.05572 -0.00040 0.00000 0.00078 0.00078 2.05649 R4 2.03158 0.00128 0.00000 0.00012 0.00012 2.03170 R5 4.54391 -0.02910 0.00000 0.28227 0.28191 4.82582 R6 2.02385 0.00082 0.00000 -0.00116 -0.00116 2.02269 R7 2.70194 0.00170 0.00000 -0.02291 -0.02318 2.67876 R8 2.90965 -0.00127 0.00000 0.00608 0.00602 2.91567 R9 3.24604 -0.01881 0.00000 0.00125 0.00171 3.24775 R10 2.03651 -0.00002 0.00000 0.00024 0.00024 2.03675 R11 2.77286 0.00304 0.00000 -0.01152 -0.01143 2.76143 R12 2.04606 0.00005 0.00000 0.00030 0.00030 2.04636 R13 2.03500 0.00187 0.00000 0.00050 0.00050 2.03550 R14 2.00039 0.00149 0.00000 -0.00103 -0.00103 1.99936 R15 2.78724 0.00258 0.00000 -0.01281 -0.01300 2.77423 R16 2.73744 0.00007 0.00000 -0.01091 -0.01096 2.72648 R17 2.04256 0.00035 0.00000 0.00081 0.00081 2.04337 R18 2.89689 -0.00082 0.00000 -0.00016 -0.00007 2.89682 R19 2.02782 -0.00006 0.00000 0.00010 0.00010 2.02792 R20 2.53455 0.00166 0.00000 0.00638 0.00619 2.54073 R21 2.02951 -0.00032 0.00000 -0.00015 -0.00015 2.02935 R22 2.25342 0.00233 0.00000 0.00247 0.00247 2.25589 R23 2.70129 0.00130 0.00000 0.00713 0.00703 2.70832 R24 2.25257 0.00091 0.00000 0.00135 0.00135 2.25392 R25 2.60965 0.00131 0.00000 -0.01024 -0.01029 2.59937 A1 1.93826 -0.00020 0.00000 -0.00228 -0.00204 1.93622 A2 1.90935 0.00037 0.00000 0.00649 0.00629 1.91564 A3 1.88721 -0.00041 0.00000 -0.00700 -0.00696 1.88025 A4 1.92389 0.00004 0.00000 0.00300 0.00309 1.92698 A5 1.95535 0.00016 0.00000 0.00163 0.00136 1.95670 A6 1.84702 0.00005 0.00000 -0.00177 -0.00173 1.84530 A7 1.72911 -0.00124 0.00000 -0.04340 -0.04313 1.68598 A8 2.04857 -0.00089 0.00000 0.00891 0.00778 2.05636 A9 2.10483 0.00052 0.00000 0.01417 0.01298 2.11781 A10 1.72708 0.00182 0.00000 -0.00924 -0.00902 1.71806 A11 1.48567 0.00388 0.00000 -0.02114 -0.02107 1.46459 A12 2.10031 -0.00077 0.00000 -0.00393 -0.00476 2.09555 A13 1.90300 -0.00379 0.00000 0.01239 0.01227 1.91527 A14 1.97399 -0.00014 0.00000 -0.01139 -0.01103 1.96296 A15 1.91746 0.00058 0.00000 0.00024 -0.00035 1.91711 A16 1.83764 0.00367 0.00000 -0.00471 -0.00486 1.83278 A17 1.84584 0.00142 0.00000 0.01113 0.01163 1.85748 A18 1.97837 -0.00168 0.00000 -0.00528 -0.00546 1.97291 A19 1.89235 -0.00001 0.00000 0.01295 0.01250 1.90485 A20 1.92686 -0.00111 0.00000 -0.00600 -0.00603 1.92083 A21 1.92336 0.00107 0.00000 -0.00022 0.00008 1.92343 A22 1.86307 0.00064 0.00000 -0.00426 -0.00400 1.85908 A23 1.96801 -0.00106 0.00000 -0.00330 -0.00332 1.96469 A24 1.88947 0.00040 0.00000 0.00041 0.00032 1.88979 A25 1.49592 0.00211 0.00000 -0.04334 -0.04255 1.45337 A26 1.65043 0.00222 0.00000 -0.02511 -0.02571 1.62473 A27 1.80899 -0.00139 0.00000 -0.01538 -0.01534 1.79366 A28 2.21383 -0.00145 0.00000 0.00641 0.00451 2.21834 A29 2.15168 -0.00089 0.00000 0.00573 0.00421 2.15589 A30 1.89020 0.00149 0.00000 0.00968 0.00876 1.89896 A31 1.98305 0.00149 0.00000 0.02249 0.02238 2.00543 A32 1.81301 0.00016 0.00000 -0.01317 -0.01347 1.79954 A33 1.93373 0.00034 0.00000 -0.01854 -0.01816 1.91557 A34 2.08706 -0.00215 0.00000 -0.00078 -0.00036 2.08671 A35 1.77951 -0.00021 0.00000 0.00726 0.00695 1.78646 A36 1.86464 0.00045 0.00000 -0.00014 -0.00036 1.86429 A37 2.09976 0.00001 0.00000 -0.00097 -0.00104 2.09872 A38 2.04337 -0.00023 0.00000 0.00531 0.00560 2.04897 A39 2.09000 0.00109 0.00000 -0.00230 -0.00251 2.08748 A40 2.05772 -0.00196 0.00000 0.01312 0.01296 2.07068 A41 2.07313 0.00107 0.00000 -0.00156 -0.00169 2.07144 A42 2.09657 0.00187 0.00000 -0.00418 -0.00419 2.09238 A43 2.34766 -0.00042 0.00000 0.00121 0.00140 2.34906 A44 1.83310 -0.00125 0.00000 0.01091 0.01040 1.84350 A45 2.09747 0.00181 0.00000 -0.01071 -0.01049 2.08697 A46 2.24594 -0.00112 0.00000 -0.00432 -0.00427 2.24167 A47 1.89600 -0.00025 0.00000 0.00057 0.00030 1.89631 A48 2.14063 0.00137 0.00000 0.00436 0.00442 2.14505 A49 1.89922 0.00180 0.00000 0.00368 0.00323 1.90246 D1 -1.27646 -0.00041 0.00000 0.00436 0.00486 -1.27160 D2 -3.11045 -0.00155 0.00000 0.03757 0.03796 -3.07249 D3 0.28871 0.00348 0.00000 -0.04383 -0.04403 0.24469 D4 2.87924 -0.00058 0.00000 -0.00227 -0.00194 2.87730 D5 1.04525 -0.00171 0.00000 0.03094 0.03116 1.07641 D6 -1.83878 0.00332 0.00000 -0.05046 -0.05082 -1.88960 D7 0.87552 -0.00061 0.00000 0.00020 0.00059 0.87611 D8 -0.95847 -0.00175 0.00000 0.03341 0.03369 -0.92478 D9 2.44069 0.00328 0.00000 -0.04799 -0.04829 2.39239 D10 0.53254 -0.00171 0.00000 0.01121 0.01134 0.54388 D11 -1.50268 -0.00186 0.00000 0.01215 0.01228 -1.49040 D12 2.69415 -0.00234 0.00000 0.01558 0.01565 2.70979 D13 2.65153 -0.00135 0.00000 0.01990 0.02002 2.67155 D14 0.61631 -0.00150 0.00000 0.02084 0.02097 0.63728 D15 -1.47005 -0.00198 0.00000 0.02427 0.02433 -1.44572 D16 -1.57981 -0.00116 0.00000 0.02066 0.02073 -1.55908 D17 2.66815 -0.00131 0.00000 0.02159 0.02168 2.68983 D18 0.58179 -0.00179 0.00000 0.02502 0.02504 0.60683 D19 2.89862 0.00178 0.00000 0.04502 0.04533 2.94395 D20 0.68777 0.00322 0.00000 0.03962 0.03947 0.72724 D21 -1.23370 0.00127 0.00000 0.03942 0.03983 -1.19386 D22 -1.29417 0.00101 0.00000 0.03999 0.04026 -1.25391 D23 2.77817 0.00245 0.00000 0.03459 0.03440 2.81256 D24 0.85670 0.00050 0.00000 0.03438 0.03476 0.89146 D25 0.79995 0.00073 0.00000 0.03327 0.03309 0.83303 D26 -1.41090 0.00217 0.00000 0.02788 0.02723 -1.38368 D27 2.95081 0.00022 0.00000 0.02767 0.02759 2.97840 D28 -0.63136 -0.00202 0.00000 0.05162 0.05174 -0.57962 D29 2.86197 -0.00535 0.00000 0.03003 0.03023 2.89220 D30 1.07319 -0.00119 0.00000 -0.01127 -0.01155 1.06164 D31 -1.71667 -0.00453 0.00000 -0.03286 -0.03306 -1.74972 D32 2.77543 0.00316 0.00000 -0.03418 -0.03398 2.74145 D33 -0.01443 -0.00017 0.00000 -0.05577 -0.05549 -0.06992 D34 0.92230 -0.00044 0.00000 0.04237 0.04275 0.96505 D35 2.99822 -0.00140 0.00000 0.03980 0.04003 3.03825 D36 -1.21233 -0.00110 0.00000 0.03567 0.03598 -1.17635 D37 2.96033 0.00156 0.00000 0.03774 0.03798 2.99831 D38 -1.24693 0.00060 0.00000 0.03518 0.03525 -1.21168 D39 0.82570 0.00090 0.00000 0.03104 0.03120 0.85691 D40 -1.09310 -0.00033 0.00000 0.02189 0.02188 -1.07122 D41 0.98282 -0.00129 0.00000 0.01932 0.01916 1.00198 D42 3.05546 -0.00099 0.00000 0.01519 0.01511 3.07056 D43 -1.52536 0.00183 0.00000 0.00642 0.00712 -1.51824 D44 2.46218 0.00345 0.00000 0.00189 0.00243 2.46460 D45 0.46568 0.00270 0.00000 0.01723 0.01747 0.48315 D46 2.63480 0.00192 0.00000 0.01601 0.01648 2.65128 D47 0.33915 0.00353 0.00000 0.01147 0.01179 0.35094 D48 -1.65734 0.00278 0.00000 0.02682 0.02683 -1.63051 D49 0.53564 0.00137 0.00000 0.01898 0.01954 0.55518 D50 -1.76001 0.00299 0.00000 0.01445 0.01485 -1.74516 D51 2.52668 0.00224 0.00000 0.02979 0.02989 2.55657 D52 -2.64827 0.00428 0.00000 -0.01227 -0.01215 -2.66042 D53 0.82869 0.00126 0.00000 -0.01845 -0.01841 0.81028 D54 1.58359 0.00766 0.00000 -0.03316 -0.03304 1.55055 D55 -1.22263 0.00464 0.00000 -0.03934 -0.03930 -1.26194 D56 -0.42096 0.00325 0.00000 -0.03155 -0.03141 -0.45237 D57 3.05601 0.00022 0.00000 -0.03773 -0.03767 3.01833 D58 0.50848 -0.00009 0.00000 -0.03828 -0.03770 0.47079 D59 2.66075 -0.00036 0.00000 -0.03644 -0.03596 2.62479 D60 -1.57292 -0.00109 0.00000 -0.03159 -0.03137 -1.60429 D61 -1.02833 -0.00431 0.00000 0.03433 0.03480 -0.99353 D62 1.12393 -0.00458 0.00000 0.03618 0.03653 1.16047 D63 -3.10973 -0.00531 0.00000 0.04102 0.04112 -3.06861 D64 2.35860 -0.00049 0.00000 -0.06220 -0.06207 2.29653 D65 -1.77232 -0.00076 0.00000 -0.06036 -0.06033 -1.83265 D66 0.27721 -0.00149 0.00000 -0.05551 -0.05575 0.22146 D67 -1.97409 0.00709 0.00000 0.05135 0.05072 -1.92337 D68 1.27914 0.00540 0.00000 0.03603 0.03530 1.31444 D69 -0.33594 0.00849 0.00000 -0.01069 -0.01060 -0.34653 D70 2.91729 0.00680 0.00000 -0.02601 -0.02601 2.89128 D71 2.57099 0.00472 0.00000 0.08173 0.08207 2.65306 D72 -0.45897 0.00303 0.00000 0.06641 0.06665 -0.39232 D73 1.06987 -0.00201 0.00000 -0.01327 -0.01308 1.05678 D74 -2.10889 -0.00174 0.00000 0.00536 0.00554 -2.10335 D75 -3.09738 -0.00023 0.00000 0.00838 0.00829 -3.08909 D76 0.00705 0.00004 0.00000 0.02701 0.02692 0.03397 D77 -0.89394 -0.00260 0.00000 0.01126 0.01142 -0.88252 D78 2.21049 -0.00233 0.00000 0.02989 0.03004 2.24053 D79 0.02814 0.00007 0.00000 -0.02245 -0.02210 0.00605 D80 2.81310 0.00327 0.00000 0.00005 0.00025 2.81336 D81 -2.78004 -0.00272 0.00000 -0.02884 -0.02860 -2.80864 D82 0.00492 0.00048 0.00000 -0.00635 -0.00625 -0.00133 D83 0.46547 -0.00287 0.00000 -0.04874 -0.04897 0.41650 D84 -2.58410 -0.00413 0.00000 -0.06203 -0.06225 -2.64635 D85 -0.29363 0.00154 0.00000 0.01410 0.01428 -0.27935 D86 2.81351 0.00173 0.00000 0.03116 0.03144 2.84495 Item Value Threshold Converged? Maximum Force 0.029102 0.000450 NO RMS Force 0.003593 0.000300 NO Maximum Displacement 0.167135 0.001800 NO RMS Displacement 0.037815 0.001200 NO Predicted change in Energy= 7.920784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.904703 0.577328 1.631365 2 6 0 -1.463291 1.375506 0.494106 3 6 0 -1.274362 -1.260006 -0.046044 4 6 0 -1.219993 -0.924137 1.458879 5 1 0 -1.309692 0.944462 2.572367 6 1 0 -2.201310 -1.145931 1.859470 7 6 0 0.228543 0.611457 -1.259570 8 1 0 -0.442628 1.079315 -1.930414 9 6 0 0.194086 -0.782613 -0.800672 10 1 0 0.378109 -1.581141 -1.506153 11 1 0 -1.350774 -2.319385 -0.229169 12 1 0 -1.252494 2.424607 0.469102 13 6 0 -2.337971 -0.490504 -0.687884 14 1 0 -2.824272 -0.868938 -1.566466 15 6 0 -2.413439 0.820547 -0.399566 16 6 0 1.455319 1.220251 -0.805659 17 6 0 1.337233 -0.820354 0.219949 18 8 0 2.150722 2.103922 -1.206423 19 8 0 1.746695 -1.752996 0.840522 20 8 0 1.881058 0.439285 0.318105 21 1 0 -2.957423 1.480727 -1.048780 22 1 0 0.152763 0.766289 1.675719 23 1 0 -0.496043 -1.519632 1.989453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497487 0.000000 3 C 2.515183 2.696921 0.000000 4 C 1.543877 2.505662 1.542906 0.000000 5 H 1.088250 2.128042 3.423011 2.177054 0.000000 6 H 2.168604 2.960834 2.122082 1.082889 2.381795 7 C 3.105304 2.553713 2.689561 3.441841 4.142559 8 H 3.626538 2.647221 3.116898 4.013157 4.587485 9 C 2.995259 3.013441 1.718635 2.669311 4.076950 10 H 4.018534 4.016659 2.228386 3.431763 5.085437 11 H 3.471529 3.766698 1.077803 2.193930 4.301510 12 H 2.210035 1.070361 3.720514 3.492106 2.572513 13 C 2.928044 2.375744 1.461286 2.458965 3.707522 14 H 4.000319 3.337028 2.206092 3.424832 4.765743 15 C 2.541677 1.417538 2.398161 2.814615 3.172696 16 C 3.452845 3.198715 3.765614 4.108994 4.374060 17 C 2.995311 3.569300 2.661668 2.843435 3.956597 18 O 4.440625 4.059985 4.938997 5.256872 5.253386 19 O 3.617424 4.495725 3.186820 3.141753 4.429116 20 O 3.082884 3.477378 3.602342 3.574465 3.939262 21 H 3.494706 2.150349 3.368945 3.884635 4.014387 22 H 1.075131 2.092603 3.017784 2.188382 1.724673 23 H 2.166212 3.399038 2.194638 1.077138 2.659620 6 7 8 9 10 6 H 0.000000 7 C 4.326778 0.000000 8 H 4.733699 1.058014 0.000000 9 C 3.598094 1.468061 2.269031 0.000000 10 H 4.262655 2.211483 2.816316 1.081303 0.000000 11 H 2.542208 3.485083 3.907701 2.252749 2.272604 12 H 3.947419 2.910205 2.867642 3.740478 4.754631 13 C 2.633871 2.850988 2.756907 2.551346 3.039103 14 H 3.493115 3.406674 3.098448 3.115186 3.281176 15 C 3.002546 2.786287 2.508895 3.087101 3.845176 16 C 5.106140 1.442792 2.210688 2.366896 3.082024 17 C 3.913479 2.338430 3.376494 1.532931 2.116163 18 O 6.237101 2.434143 2.880876 3.510718 4.100205 19 O 4.122320 3.507964 4.526943 2.458812 2.722030 20 O 4.642676 2.291181 3.296209 2.364438 3.109484 21 H 3.991110 3.309145 2.694922 3.887965 4.550824 22 H 3.038421 2.940347 3.668334 2.921184 3.960495 23 H 1.750567 3.952558 4.703482 2.967199 3.603773 11 12 13 14 15 11 H 0.000000 12 H 4.796114 0.000000 13 C 2.128330 3.318847 0.000000 14 H 2.462389 4.178691 1.073130 0.000000 15 C 3.319257 2.162264 1.344498 2.093990 0.000000 16 C 4.553628 3.226103 4.162884 4.822701 3.910495 17 C 3.110335 4.159151 3.800012 4.528992 4.140519 18 O 5.725482 3.806850 5.210403 5.806728 4.809329 19 O 3.325560 5.156109 4.540310 5.241078 5.046549 20 O 4.284216 3.712608 4.435846 5.234806 4.370712 21 H 4.206416 2.470153 2.097550 2.409699 1.073888 22 H 3.925634 2.486100 3.656488 4.695580 3.300780 23 H 2.508476 4.294265 3.408803 4.299839 3.854901 16 17 18 19 20 16 C 0.000000 17 C 2.286894 0.000000 18 O 1.193764 3.353758 0.000000 19 O 3.411013 1.192724 4.385093 0.000000 20 O 1.433181 1.375525 2.273306 2.257668 0.000000 21 H 4.427104 5.034751 5.148434 6.012916 5.134577 22 H 2.839009 2.457575 3.753379 3.095960 2.221948 23 H 4.373491 2.642164 5.509005 2.530686 3.504478 21 22 23 21 H 0.000000 22 H 4.196019 0.000000 23 H 4.928632 2.396834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009636 -0.108022 1.608343 2 6 0 -1.182948 1.243244 0.986644 3 6 0 -1.446597 -0.781474 -0.775283 4 6 0 -1.590841 -1.212231 0.699234 5 1 0 -1.490192 -0.128219 2.584533 6 1 0 -2.651729 -1.325566 0.884492 7 6 0 0.598361 0.964868 -0.821918 8 1 0 0.166596 1.850078 -1.208410 9 6 0 0.198157 -0.416816 -1.115158 10 1 0 0.335915 -0.811890 -2.112232 11 1 0 -1.705241 -1.570734 -1.462182 12 1 0 -0.760324 2.084984 1.495108 13 6 0 -2.199375 0.449103 -1.008444 14 1 0 -2.590183 0.667155 -1.983805 15 6 0 -2.053858 1.442274 -0.113954 16 6 0 1.824209 0.942474 -0.061363 17 6 0 1.110840 -1.226661 -0.187238 18 8 0 2.745704 1.690727 0.065269 19 8 0 1.204155 -2.411601 -0.088243 20 8 0 1.875542 -0.352738 0.550027 21 1 0 -2.327532 2.446111 -0.379753 22 1 0 0.039322 -0.249578 1.796906 23 1 0 -1.109710 -2.153993 0.903744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618870 0.8407234 0.6684059 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.3968770788 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.65D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.014918 0.005850 -0.011889 Ang= 2.29 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.581291137 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0021 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 -0.001355266 0.001386693 0.004434320 2 6 0.023369705 -0.011302069 -0.029264469 3 6 0.013039370 -0.003345511 -0.004005050 4 6 -0.002418276 0.001704247 -0.001428244 5 1 -0.002615063 0.000062998 -0.001864698 6 1 0.000603747 0.001033134 0.002404416 7 6 -0.021999030 0.012066659 0.041251389 8 1 0.008871698 -0.003913135 -0.014407286 9 6 -0.013046985 -0.002394427 0.015197869 10 1 -0.005115709 0.004096956 -0.006238713 11 1 0.000165543 -0.000431290 0.002239791 12 1 -0.004840988 0.002329318 0.002334642 13 6 0.007282099 -0.001324921 -0.007763687 14 1 -0.006054649 -0.004200914 0.005210527 15 6 0.002320386 0.010173101 -0.005369358 16 6 0.003799539 -0.007216242 -0.007372834 17 6 0.001120925 -0.000623151 -0.001712268 18 8 -0.005984790 0.011692576 0.005330679 19 8 -0.002225101 -0.001202335 0.002351480 20 8 0.004541211 -0.005945901 -0.005849818 21 1 -0.004831015 0.000367607 0.004890499 22 1 0.003257366 -0.000994658 0.002120514 23 1 0.002115282 -0.002018735 -0.002489699 ------------------------------------------------------------------- Cartesian Forces: Max 0.041251389 RMS 0.009153640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025227765 RMS 0.003216399 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01964 0.00237 0.00314 0.01229 0.01333 Eigenvalues --- 0.01518 0.01828 0.02051 0.02339 0.02710 Eigenvalues --- 0.02783 0.03218 0.03602 0.03977 0.04108 Eigenvalues --- 0.04163 0.04449 0.04642 0.04822 0.04877 Eigenvalues --- 0.05227 0.05539 0.06036 0.06620 0.07248 Eigenvalues --- 0.08018 0.08278 0.08896 0.09185 0.10425 Eigenvalues --- 0.11788 0.12033 0.12193 0.13232 0.13741 Eigenvalues --- 0.17035 0.17752 0.19970 0.20300 0.22565 Eigenvalues --- 0.23233 0.23999 0.24855 0.25461 0.25659 Eigenvalues --- 0.27254 0.29778 0.32528 0.36918 0.37164 Eigenvalues --- 0.37495 0.37932 0.38141 0.38182 0.38339 Eigenvalues --- 0.38422 0.38480 0.40134 0.40284 0.40324 Eigenvalues --- 0.62164 1.03372 1.04758 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D70 D28 1 0.71994 0.20007 0.16286 -0.15866 0.15800 D29 D3 D69 D61 D9 1 0.15679 -0.15092 -0.14370 0.14070 -0.13848 RFO step: Lambda0=2.135441407D-02 Lambda=-1.46945460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.04281272 RMS(Int)= 0.00467494 Iteration 2 RMS(Cart)= 0.00745863 RMS(Int)= 0.00060720 Iteration 3 RMS(Cart)= 0.00001284 RMS(Int)= 0.00060713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82984 0.00388 0.00000 0.00409 0.00467 2.83451 R2 2.91751 -0.00010 0.00000 -0.00115 -0.00085 2.91665 R3 2.05649 -0.00062 0.00000 -0.00023 -0.00023 2.05627 R4 2.03170 0.00312 0.00000 0.00838 0.00838 2.04008 R5 4.82582 -0.02523 0.00000 0.26040 0.25976 5.08558 R6 2.02269 0.00128 0.00000 0.00171 0.00171 2.02440 R7 2.67876 -0.00079 0.00000 -0.04510 -0.04524 2.63352 R8 2.91567 -0.00230 0.00000 -0.00840 -0.00864 2.90703 R9 3.24775 -0.01569 0.00000 0.01113 0.01166 3.25941 R10 2.03675 0.00003 0.00000 -0.00045 -0.00045 2.03630 R11 2.76143 0.00157 0.00000 -0.01839 -0.01808 2.74335 R12 2.04636 0.00013 0.00000 0.00069 0.00069 2.04706 R13 2.03550 0.00131 0.00000 0.00086 0.00086 2.03635 R14 1.99936 0.00178 0.00000 0.00247 0.00247 2.00183 R15 2.77423 0.00154 0.00000 -0.02459 -0.02499 2.74925 R16 2.72648 -0.00171 0.00000 -0.02485 -0.02497 2.70151 R17 2.04337 0.00017 0.00000 -0.00032 -0.00032 2.04305 R18 2.89682 -0.00110 0.00000 -0.00255 -0.00240 2.89442 R19 2.02792 -0.00004 0.00000 0.00063 0.00063 2.02855 R20 2.54073 0.00592 0.00000 0.01965 0.01982 2.56056 R21 2.02935 -0.00028 0.00000 -0.00087 -0.00087 2.02848 R22 2.25589 0.00338 0.00000 0.00464 0.00464 2.26053 R23 2.70832 0.00201 0.00000 0.01296 0.01283 2.72115 R24 2.25392 0.00140 0.00000 0.00297 0.00297 2.25689 R25 2.59937 0.00040 0.00000 -0.01791 -0.01785 2.58152 A1 1.93622 0.00053 0.00000 0.00318 0.00291 1.93913 A2 1.91564 -0.00036 0.00000 -0.00560 -0.00545 1.91019 A3 1.88025 0.00042 0.00000 0.00498 0.00502 1.88527 A4 1.92698 -0.00051 0.00000 -0.00218 -0.00220 1.92478 A5 1.95670 -0.00065 0.00000 -0.00517 -0.00502 1.95169 A6 1.84530 0.00058 0.00000 0.00486 0.00482 1.85012 A7 1.68598 -0.00250 0.00000 -0.06986 -0.06925 1.61673 A8 2.05636 -0.00043 0.00000 -0.00624 -0.00763 2.04873 A9 2.11781 0.00089 0.00000 0.02070 0.01819 2.13600 A10 1.71806 0.00182 0.00000 0.00333 0.00295 1.72101 A11 1.46459 0.00376 0.00000 -0.02106 -0.02057 1.44402 A12 2.09555 -0.00100 0.00000 0.00142 0.00061 2.09616 A13 1.91527 -0.00390 0.00000 -0.00594 -0.00601 1.90926 A14 1.96296 -0.00032 0.00000 -0.00156 -0.00105 1.96191 A15 1.91711 0.00149 0.00000 0.00920 0.00829 1.92540 A16 1.83278 0.00360 0.00000 -0.00260 -0.00300 1.82978 A17 1.85748 0.00013 0.00000 -0.00392 -0.00298 1.85449 A18 1.97291 -0.00110 0.00000 0.00361 0.00355 1.97646 A19 1.90485 -0.00033 0.00000 0.00295 0.00218 1.90702 A20 1.92083 -0.00086 0.00000 -0.00304 -0.00312 1.91771 A21 1.92343 0.00119 0.00000 0.00418 0.00460 1.92803 A22 1.85908 0.00091 0.00000 0.01466 0.01482 1.87390 A23 1.96469 -0.00116 0.00000 -0.01583 -0.01552 1.94917 A24 1.88979 0.00021 0.00000 -0.00265 -0.00271 1.88708 A25 1.45337 0.00225 0.00000 -0.03326 -0.03290 1.42047 A26 1.62473 0.00183 0.00000 -0.02976 -0.03026 1.59447 A27 1.79366 -0.00210 0.00000 -0.05157 -0.05113 1.74253 A28 2.21834 -0.00103 0.00000 0.00806 0.00600 2.22434 A29 2.15589 -0.00155 0.00000 -0.01247 -0.01529 2.14060 A30 1.89896 0.00220 0.00000 0.02177 0.01911 1.91806 A31 2.00543 0.00203 0.00000 0.03179 0.03176 2.03719 A32 1.79954 0.00004 0.00000 -0.03478 -0.03489 1.76465 A33 1.91557 -0.00082 0.00000 -0.01367 -0.01336 1.90221 A34 2.08671 -0.00230 0.00000 -0.00659 -0.00596 2.08075 A35 1.78646 -0.00028 0.00000 0.00665 0.00590 1.79237 A36 1.86429 0.00134 0.00000 0.01648 0.01631 1.88060 A37 2.09872 -0.00016 0.00000 -0.00076 -0.00104 2.09768 A38 2.04897 0.00032 0.00000 0.01667 0.01663 2.06560 A39 2.08748 0.00075 0.00000 -0.00486 -0.00520 2.08228 A40 2.07068 -0.00282 0.00000 0.00544 0.00495 2.07563 A41 2.07144 0.00116 0.00000 0.00441 0.00432 2.07576 A42 2.09238 0.00243 0.00000 0.00120 0.00107 2.09345 A43 2.34906 -0.00048 0.00000 0.00254 0.00279 2.35185 A44 1.84350 -0.00208 0.00000 0.01016 0.00863 1.85213 A45 2.08697 0.00270 0.00000 -0.00884 -0.00859 2.07838 A46 2.24167 -0.00099 0.00000 -0.00674 -0.00648 2.23520 A47 1.89631 -0.00075 0.00000 0.00043 -0.00036 1.89595 A48 2.14505 0.00174 0.00000 0.00671 0.00697 2.15202 A49 1.90246 0.00206 0.00000 0.00787 0.00643 1.90889 D1 -1.27160 -0.00118 0.00000 -0.02675 -0.02607 -1.29767 D2 -3.07249 -0.00176 0.00000 0.01068 0.01029 -3.06220 D3 0.24469 0.00179 0.00000 -0.09193 -0.09258 0.15211 D4 2.87730 -0.00065 0.00000 -0.02231 -0.02154 2.85576 D5 1.07641 -0.00123 0.00000 0.01512 0.01482 1.09123 D6 -1.88960 0.00233 0.00000 -0.08749 -0.08805 -1.97765 D7 0.87611 -0.00138 0.00000 -0.02786 -0.02712 0.84899 D8 -0.92478 -0.00196 0.00000 0.00957 0.00924 -0.91554 D9 2.39239 0.00160 0.00000 -0.09304 -0.09363 2.29877 D10 0.54388 -0.00080 0.00000 0.04172 0.04153 0.58541 D11 -1.49040 -0.00121 0.00000 0.02404 0.02411 -1.46629 D12 2.70979 -0.00168 0.00000 0.02660 0.02655 2.73634 D13 2.67155 -0.00124 0.00000 0.03529 0.03509 2.70665 D14 0.63728 -0.00165 0.00000 0.01761 0.01768 0.65496 D15 -1.44572 -0.00212 0.00000 0.02017 0.02011 -1.42560 D16 -1.55908 -0.00126 0.00000 0.03668 0.03653 -1.52255 D17 2.68983 -0.00167 0.00000 0.01899 0.01911 2.70894 D18 0.60683 -0.00214 0.00000 0.02156 0.02155 0.62838 D19 2.94395 0.00127 0.00000 0.04992 0.04993 2.99389 D20 0.72724 0.00256 0.00000 0.03791 0.03786 0.76510 D21 -1.19386 0.00010 0.00000 0.03038 0.03101 -1.16285 D22 -1.25391 0.00063 0.00000 0.02772 0.02769 -1.22623 D23 2.81256 0.00192 0.00000 0.01570 0.01561 2.82818 D24 0.89146 -0.00054 0.00000 0.00818 0.00877 0.90022 D25 0.83303 -0.00003 0.00000 0.02671 0.02598 0.85901 D26 -1.38368 0.00125 0.00000 0.01469 0.01391 -1.36977 D27 2.97840 -0.00120 0.00000 0.00717 0.00706 2.98546 D28 -0.57962 -0.00055 0.00000 0.08668 0.08686 -0.49276 D29 2.89220 -0.00355 0.00000 0.05018 0.05055 2.94275 D30 1.06164 -0.00127 0.00000 -0.00927 -0.00963 1.05201 D31 -1.74972 -0.00427 0.00000 -0.04576 -0.04594 -1.79566 D32 2.74145 0.00303 0.00000 -0.01750 -0.01798 2.72347 D33 -0.06992 0.00002 0.00000 -0.05400 -0.05429 -0.12420 D34 0.96505 -0.00095 0.00000 0.02222 0.02280 0.98785 D35 3.03825 -0.00164 0.00000 0.02838 0.02866 3.06691 D36 -1.17635 -0.00146 0.00000 0.02552 0.02587 -1.15048 D37 2.99831 0.00082 0.00000 0.01424 0.01463 3.01294 D38 -1.21168 0.00013 0.00000 0.02040 0.02050 -1.19118 D39 0.85691 0.00032 0.00000 0.01755 0.01770 0.87461 D40 -1.07122 0.00029 0.00000 0.02508 0.02513 -1.04609 D41 1.00198 -0.00039 0.00000 0.03123 0.03099 1.03297 D42 3.07056 -0.00021 0.00000 0.02838 0.02820 3.09876 D43 -1.51824 0.00136 0.00000 -0.00479 -0.00383 -1.52207 D44 2.46460 0.00289 0.00000 0.00970 0.01051 2.47512 D45 0.48315 0.00168 0.00000 0.01369 0.01388 0.49703 D46 2.65128 0.00171 0.00000 0.00171 0.00229 2.65357 D47 0.35094 0.00324 0.00000 0.01620 0.01663 0.36757 D48 -1.63051 0.00203 0.00000 0.02019 0.02000 -1.61052 D49 0.55518 0.00112 0.00000 0.00074 0.00113 0.55631 D50 -1.74516 0.00266 0.00000 0.01523 0.01547 -1.72969 D51 2.55657 0.00145 0.00000 0.01921 0.01884 2.57541 D52 -2.66042 0.00340 0.00000 0.00135 0.00140 -2.65902 D53 0.81028 0.00024 0.00000 -0.03447 -0.03456 0.77572 D54 1.55055 0.00717 0.00000 0.00575 0.00585 1.55640 D55 -1.26194 0.00401 0.00000 -0.03007 -0.03011 -1.29204 D56 -0.45237 0.00332 0.00000 0.00937 0.00943 -0.44293 D57 3.01833 0.00017 0.00000 -0.02645 -0.02653 2.99181 D58 0.47079 -0.00022 0.00000 -0.02589 -0.02561 0.44517 D59 2.62479 -0.00031 0.00000 -0.05213 -0.05176 2.57303 D60 -1.60429 -0.00007 0.00000 -0.02973 -0.02979 -1.63407 D61 -0.99353 -0.00445 0.00000 0.03850 0.03930 -0.95423 D62 1.16047 -0.00454 0.00000 0.01225 0.01315 1.17362 D63 -3.06861 -0.00430 0.00000 0.03466 0.03513 -3.03348 D64 2.29653 -0.00147 0.00000 -0.08861 -0.08904 2.20750 D65 -1.83265 -0.00156 0.00000 -0.11486 -0.11518 -1.94784 D66 0.22146 -0.00132 0.00000 -0.09245 -0.09321 0.12825 D67 -1.92337 0.00650 0.00000 0.11822 0.11695 -1.80642 D68 1.31444 0.00452 0.00000 0.06790 0.06659 1.38103 D69 -0.34653 0.00750 0.00000 0.04049 0.04146 -0.30507 D70 2.89128 0.00552 0.00000 -0.00983 -0.00890 2.88238 D71 2.65306 0.00469 0.00000 0.16404 0.16448 2.81754 D72 -0.39232 0.00270 0.00000 0.11371 0.11412 -0.27820 D73 1.05678 -0.00179 0.00000 -0.01606 -0.01588 1.04090 D74 -2.10335 -0.00148 0.00000 0.00861 0.00861 -2.09474 D75 -3.08909 0.00002 0.00000 0.01819 0.01801 -3.07108 D76 0.03397 0.00033 0.00000 0.04286 0.04250 0.07647 D77 -0.88252 -0.00213 0.00000 0.02231 0.02261 -0.85992 D78 2.24053 -0.00182 0.00000 0.04697 0.04710 2.28763 D79 0.00605 0.00066 0.00000 -0.01547 -0.01522 -0.00917 D80 2.81336 0.00343 0.00000 0.02211 0.02210 2.83546 D81 -2.80864 -0.00230 0.00000 -0.05182 -0.05162 -2.86026 D82 -0.00133 0.00048 0.00000 -0.01424 -0.01430 -0.01563 D83 0.41650 -0.00237 0.00000 -0.08665 -0.08670 0.32980 D84 -2.64635 -0.00384 0.00000 -0.12838 -0.12819 -2.77454 D85 -0.27935 0.00106 0.00000 0.02728 0.02753 -0.25182 D86 2.84495 0.00132 0.00000 0.05012 0.05043 2.89538 Item Value Threshold Converged? Maximum Force 0.025228 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.255618 0.001800 NO RMS Displacement 0.042427 0.001200 NO Predicted change in Energy= 2.974736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898320 0.600875 1.609154 2 6 0 -1.533033 1.395640 0.506720 3 6 0 -1.272975 -1.254259 -0.044162 4 6 0 -1.197913 -0.905030 1.452127 5 1 0 -1.261885 0.959604 2.569966 6 1 0 -2.162899 -1.135855 1.886831 7 6 0 0.284778 0.574606 -1.299897 8 1 0 -0.382870 1.066593 -1.958953 9 6 0 0.200196 -0.794169 -0.814247 10 1 0 0.335121 -1.610382 -1.510268 11 1 0 -1.353958 -2.315139 -0.214821 12 1 0 -1.327029 2.446441 0.475264 13 6 0 -2.324652 -0.488455 -0.688370 14 1 0 -2.819847 -0.876812 -1.558017 15 6 0 -2.428262 0.831461 -0.400132 16 6 0 1.454475 1.206089 -0.773849 17 6 0 1.338635 -0.859462 0.208339 18 8 0 2.096876 2.170389 -1.071156 19 8 0 1.714721 -1.805877 0.832199 20 8 0 1.893802 0.383418 0.323290 21 1 0 -2.989262 1.478774 -1.047056 22 1 0 0.162217 0.802359 1.598147 23 1 0 -0.451783 -1.492751 1.961125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499957 0.000000 3 C 2.513035 2.719020 0.000000 4 C 1.543426 2.509817 1.538336 0.000000 5 H 1.088129 2.126177 3.425636 2.174975 0.000000 6 H 2.166216 2.951254 2.129488 1.083256 2.381060 7 C 3.140540 2.691171 2.710759 3.458516 4.185240 8 H 3.635102 2.740564 3.137684 4.023314 4.614674 9 C 3.004290 3.089385 1.724803 2.665230 4.082438 10 H 4.017690 4.073623 2.205054 3.409325 5.079721 11 H 3.469529 3.784517 1.077566 2.188944 4.299705 12 H 2.208079 1.071265 3.737366 3.493321 2.569573 13 C 2.915421 2.367428 1.451718 2.454547 3.720632 14 H 3.988333 3.329124 2.197052 3.419420 4.779112 15 C 2.535965 1.393598 2.410732 2.821351 3.193483 16 C 3.403033 3.255916 3.744962 4.055484 4.315143 17 C 3.016427 3.663467 2.653324 2.825449 3.955880 18 O 4.314932 4.033134 4.913128 5.165346 5.099515 19 O 3.636496 4.572040 3.162059 3.111153 4.419039 20 O 3.081669 3.577910 3.584060 3.534554 3.916364 21 H 3.492592 2.131135 3.379483 3.890677 4.041809 22 H 1.079563 2.101682 2.997772 2.187796 1.731249 23 H 2.169458 3.409867 2.180002 1.077592 2.653488 6 7 8 9 10 6 H 0.000000 7 C 4.367154 0.000000 8 H 4.775911 1.059321 0.000000 9 C 3.605106 1.454838 2.261139 0.000000 10 H 4.243296 2.195669 2.807672 1.081135 0.000000 11 H 2.542054 3.494778 3.926973 2.255672 2.242288 12 H 3.940056 3.041856 2.953105 3.807467 4.812784 13 C 2.660253 2.883261 2.793398 2.546402 3.001438 14 H 3.516484 3.436850 3.142678 3.111380 3.239480 15 C 3.028357 2.869868 2.582409 3.118165 3.851141 16 C 5.064514 1.429576 2.190837 2.361330 3.118938 17 C 3.892873 2.332796 3.372005 1.531661 2.127094 18 O 6.150334 2.425396 2.855817 3.528739 4.194142 19 O 4.073955 3.501038 4.521228 2.455223 2.725558 20 O 4.605396 2.293523 3.295239 2.355632 3.125165 21 H 4.015825 3.405993 2.791903 3.923405 4.561685 22 H 3.040752 2.909563 3.608310 2.893093 3.938713 23 H 1.749517 3.930744 4.682093 2.935265 3.561407 11 12 13 14 15 11 H 0.000000 12 H 4.811402 0.000000 13 C 2.122091 3.311028 0.000000 14 H 2.453934 4.172139 1.073464 0.000000 15 C 3.330099 2.141773 1.354988 2.100531 0.000000 16 C 4.538596 3.291735 4.142534 4.819048 3.918629 17 C 3.090003 4.255115 3.789644 4.518106 4.173604 18 O 5.723769 3.767061 5.173576 5.804880 4.766537 19 O 3.282132 5.240406 4.512678 5.209472 5.063447 20 O 4.256726 3.827913 4.424814 5.229339 4.405034 21 H 4.214334 2.452928 2.107214 2.416312 1.073427 22 H 3.912088 2.486308 3.616473 4.655502 3.271781 23 H 2.494991 4.300124 3.396479 4.286195 3.857973 16 17 18 19 20 16 C 0.000000 17 C 2.290112 0.000000 18 O 1.196221 3.375208 0.000000 19 O 3.423311 1.194296 4.424872 0.000000 20 O 1.439969 1.366080 2.275738 2.254788 0.000000 21 H 4.460470 5.076815 5.133002 6.037217 5.188638 22 H 2.731171 2.465192 3.569257 3.130469 2.190698 23 H 4.289246 2.584358 5.395274 2.462978 3.421152 21 22 23 21 H 0.000000 22 H 4.169707 0.000000 23 H 4.931319 2.403389 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 -0.971847 -0.027136 1.608743 2 6 0 -1.271975 1.286789 0.950417 3 6 0 -1.420341 -0.851556 -0.722465 4 6 0 -1.514597 -1.204877 0.771776 5 1 0 -1.407461 -0.040631 2.605780 6 1 0 -2.560918 -1.367651 1.000164 7 6 0 0.621353 0.919894 -0.926575 8 1 0 0.165226 1.787277 -1.328762 9 6 0 0.213198 -0.463437 -1.117256 10 1 0 0.302039 -0.909472 -2.098079 11 1 0 -1.667143 -1.685859 -1.358214 12 1 0 -0.874423 2.169703 1.408702 13 6 0 -2.201373 0.338045 -1.009383 14 1 0 -2.618983 0.486784 -1.987036 15 6 0 -2.104442 1.391185 -0.162334 16 6 0 1.791455 0.973359 -0.107008 17 6 0 1.148465 -1.223670 -0.172105 18 8 0 2.637883 1.792880 0.100092 19 8 0 1.243639 -2.404790 -0.022969 20 8 0 1.897599 -0.317126 0.522985 21 1 0 -2.430422 2.364133 -0.477543 22 1 0 0.096399 -0.093686 1.749734 23 1 0 -0.976650 -2.109880 1.001533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2432513 0.8469959 0.6699199 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0485946878 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.60D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.019056 -0.001114 -0.013583 Ang= 2.68 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.577821056 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0020 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 -0.000703980 0.001516723 0.004171003 2 6 0.025575314 -0.007033737 -0.018693729 3 6 0.005093120 -0.001387269 -0.001685261 4 6 -0.001777908 0.001941567 0.001227237 5 1 -0.001913296 0.000236771 -0.001515149 6 1 0.000231136 0.000701519 0.001209245 7 6 -0.019353400 0.010443866 0.034010314 8 1 0.007958433 -0.004266833 -0.012621900 9 6 -0.006556933 -0.004486101 0.006307281 10 1 -0.003451334 0.003481617 -0.004890241 11 1 0.000687524 -0.000186599 0.001258157 12 1 -0.005439863 0.002206442 0.002947808 13 6 0.004677631 -0.003149298 -0.006448563 14 1 -0.004225044 -0.003287615 0.004037138 15 6 -0.001488499 0.006544590 -0.006478648 16 6 0.004138154 -0.001226240 -0.005453492 17 6 0.000264162 -0.002974390 -0.001041047 18 8 -0.004786477 0.007802906 0.004073658 19 8 -0.001260671 -0.001111307 0.001279968 20 8 0.005097356 -0.003780584 -0.005692484 21 1 -0.003706914 -0.000314449 0.003382262 22 1 -0.000379300 -0.000837619 0.002178193 23 1 0.001320790 -0.000833958 -0.001561749 ------------------------------------------------------------------- Cartesian Forces: Max 0.034010314 RMS 0.007297672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016741088 RMS 0.002297616 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02130 0.00229 0.00590 0.01181 0.01442 Eigenvalues --- 0.01508 0.01768 0.02044 0.02329 0.02617 Eigenvalues --- 0.02742 0.03202 0.03568 0.03889 0.04047 Eigenvalues --- 0.04096 0.04501 0.04666 0.04823 0.04873 Eigenvalues --- 0.05192 0.05539 0.06000 0.06610 0.07131 Eigenvalues --- 0.07998 0.08272 0.08782 0.09172 0.10357 Eigenvalues --- 0.11858 0.12169 0.12309 0.13261 0.13772 Eigenvalues --- 0.16872 0.17741 0.19862 0.20302 0.22646 Eigenvalues --- 0.23153 0.23960 0.24880 0.25506 0.25650 Eigenvalues --- 0.27264 0.29779 0.32789 0.36925 0.37371 Eigenvalues --- 0.37505 0.37937 0.38144 0.38189 0.38341 Eigenvalues --- 0.38427 0.38479 0.40181 0.40284 0.40415 Eigenvalues --- 0.62075 1.03384 1.04767 Eigenvectors required to have negative eigenvalues: R5 R9 D28 D29 D63 1 -0.73233 -0.23973 -0.15911 -0.15125 -0.14796 D3 D70 D69 D6 D9 1 0.13959 0.13698 0.13296 0.12492 0.12435 RFO step: Lambda0=1.359354239D-02 Lambda=-1.00440170D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.04609393 RMS(Int)= 0.00462686 Iteration 2 RMS(Cart)= 0.00755635 RMS(Int)= 0.00039544 Iteration 3 RMS(Cart)= 0.00001214 RMS(Int)= 0.00039534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83451 0.00178 0.00000 -0.00486 -0.00432 2.83019 R2 2.91665 0.00046 0.00000 -0.00042 -0.00025 2.91640 R3 2.05627 -0.00062 0.00000 -0.00065 -0.00065 2.05562 R4 2.04008 -0.00055 0.00000 -0.00093 -0.00093 2.03915 R5 5.08558 -0.01674 0.00000 0.26123 0.26104 5.34662 R6 2.02440 0.00103 0.00000 0.00191 0.00191 2.02631 R7 2.63352 0.00421 0.00000 -0.01133 -0.01143 2.62209 R8 2.90703 0.00134 0.00000 0.00259 0.00237 2.90940 R9 3.25941 -0.00716 0.00000 0.08253 0.08272 3.34213 R10 2.03630 -0.00007 0.00000 -0.00115 -0.00115 2.03515 R11 2.74335 0.00003 0.00000 -0.03219 -0.03209 2.71126 R12 2.04706 0.00013 0.00000 0.00092 0.00092 2.04798 R13 2.03635 0.00063 0.00000 -0.00042 -0.00042 2.03593 R14 2.00183 0.00086 0.00000 0.00097 0.00097 2.00280 R15 2.74925 0.00283 0.00000 -0.02485 -0.02541 2.72384 R16 2.70151 0.00053 0.00000 -0.01063 -0.01096 2.69055 R17 2.04305 0.00009 0.00000 -0.00247 -0.00247 2.04058 R18 2.89442 -0.00056 0.00000 -0.00864 -0.00843 2.88599 R19 2.02855 -0.00013 0.00000 0.00021 0.00021 2.02876 R20 2.56056 0.00426 0.00000 0.01887 0.01887 2.57943 R21 2.02848 -0.00029 0.00000 -0.00107 -0.00107 2.02741 R22 2.26053 0.00271 0.00000 0.00354 0.00354 2.26407 R23 2.72115 0.00182 0.00000 0.01070 0.01070 2.73185 R24 2.25689 0.00115 0.00000 0.00225 0.00225 2.25914 R25 2.58152 0.00234 0.00000 -0.00606 -0.00575 2.57577 A1 1.93913 -0.00005 0.00000 0.00701 0.00697 1.94611 A2 1.91019 -0.00019 0.00000 -0.01187 -0.01189 1.89830 A3 1.88527 0.00042 0.00000 0.00948 0.00956 1.89483 A4 1.92478 -0.00001 0.00000 0.00046 0.00059 1.92538 A5 1.95169 -0.00026 0.00000 -0.00786 -0.00801 1.94368 A6 1.85012 0.00011 0.00000 0.00243 0.00245 1.85257 A7 1.61673 0.00031 0.00000 -0.03885 -0.03843 1.57830 A8 2.04873 0.00008 0.00000 0.00862 0.00861 2.05734 A9 2.13600 0.00045 0.00000 0.00860 0.00725 2.14326 A10 1.72101 0.00163 0.00000 0.02354 0.02364 1.74465 A11 1.44402 0.00163 0.00000 -0.02952 -0.02957 1.41445 A12 2.09616 -0.00079 0.00000 -0.01385 -0.01373 2.08243 A13 1.90926 -0.00188 0.00000 0.00554 0.00559 1.91485 A14 1.96191 0.00027 0.00000 0.00353 0.00367 1.96558 A15 1.92540 0.00088 0.00000 0.01853 0.01803 1.94343 A16 1.82978 0.00199 0.00000 -0.02585 -0.02589 1.80389 A17 1.85449 0.00003 0.00000 -0.01576 -0.01560 1.83890 A18 1.97646 -0.00133 0.00000 0.01035 0.00990 1.98636 A19 1.90702 0.00037 0.00000 0.01239 0.01149 1.91852 A20 1.91771 -0.00022 0.00000 -0.00144 -0.00136 1.91635 A21 1.92803 -0.00007 0.00000 -0.00152 -0.00107 1.92696 A22 1.87390 -0.00030 0.00000 0.00042 0.00071 1.87461 A23 1.94917 -0.00016 0.00000 -0.01082 -0.01060 1.93857 A24 1.88708 0.00036 0.00000 0.00089 0.00074 1.88782 A25 1.42047 0.00160 0.00000 -0.01104 -0.01061 1.40987 A26 1.59447 0.00207 0.00000 -0.01387 -0.01447 1.58000 A27 1.74253 -0.00094 0.00000 -0.03986 -0.03978 1.70274 A28 2.22434 -0.00077 0.00000 0.00046 0.00012 2.22446 A29 2.14060 -0.00120 0.00000 -0.01158 -0.01215 2.12845 A30 1.91806 0.00190 0.00000 0.01239 0.01104 1.92910 A31 2.03719 -0.00008 0.00000 0.01698 0.01656 2.05375 A32 1.76465 0.00072 0.00000 -0.03128 -0.03126 1.73340 A33 1.90221 0.00070 0.00000 -0.02788 -0.02684 1.87537 A34 2.08075 -0.00098 0.00000 0.00683 0.00721 2.08796 A35 1.79237 -0.00036 0.00000 0.01092 0.01014 1.80251 A36 1.88060 0.00014 0.00000 0.02273 0.02213 1.90273 A37 2.09768 -0.00045 0.00000 -0.00291 -0.00291 2.09477 A38 2.06560 -0.00001 0.00000 0.01189 0.01164 2.07724 A39 2.08228 0.00103 0.00000 -0.00204 -0.00212 2.08016 A40 2.07563 -0.00199 0.00000 0.00780 0.00728 2.08291 A41 2.07576 0.00127 0.00000 0.00423 0.00420 2.07996 A42 2.09345 0.00131 0.00000 -0.00326 -0.00327 2.09018 A43 2.35185 -0.00038 0.00000 0.00085 0.00145 2.35330 A44 1.85213 -0.00218 0.00000 0.00247 0.00095 1.85308 A45 2.07838 0.00256 0.00000 -0.00230 -0.00169 2.07669 A46 2.23520 -0.00076 0.00000 -0.00169 -0.00148 2.23372 A47 1.89595 -0.00061 0.00000 -0.00467 -0.00522 1.89073 A48 2.15202 0.00137 0.00000 0.00625 0.00644 2.15846 A49 1.90889 0.00204 0.00000 0.00728 0.00639 1.91527 D1 -1.29767 -0.00013 0.00000 0.00360 0.00395 -1.29372 D2 -3.06220 -0.00216 0.00000 -0.00357 -0.00333 -3.06553 D3 0.15211 0.00198 0.00000 -0.05625 -0.05644 0.09566 D4 2.85576 0.00005 0.00000 0.00642 0.00669 2.86246 D5 1.09123 -0.00198 0.00000 -0.00074 -0.00058 1.09065 D6 -1.97765 0.00216 0.00000 -0.05342 -0.05370 -2.03134 D7 0.84899 -0.00021 0.00000 0.00463 0.00493 0.85392 D8 -0.91554 -0.00224 0.00000 -0.00254 -0.00235 -0.91789 D9 2.29877 0.00190 0.00000 -0.05521 -0.05546 2.24330 D10 0.58541 -0.00121 0.00000 -0.00327 -0.00327 0.58214 D11 -1.46629 -0.00094 0.00000 -0.01026 -0.01016 -1.47644 D12 2.73634 -0.00120 0.00000 -0.00951 -0.00955 2.72679 D13 2.70665 -0.00149 0.00000 -0.01326 -0.01324 2.69341 D14 0.65496 -0.00122 0.00000 -0.02025 -0.02013 0.63483 D15 -1.42560 -0.00149 0.00000 -0.01950 -0.01952 -1.44513 D16 -1.52255 -0.00153 0.00000 -0.01486 -0.01481 -1.53736 D17 2.70894 -0.00125 0.00000 -0.02184 -0.02171 2.68724 D18 0.62838 -0.00152 0.00000 -0.02110 -0.02110 0.60728 D19 2.99389 0.00004 0.00000 0.04431 0.04461 3.03849 D20 0.76510 0.00132 0.00000 0.04048 0.04072 0.80583 D21 -1.16285 -0.00094 0.00000 0.03413 0.03497 -1.12788 D22 -1.22623 0.00040 0.00000 0.04861 0.04850 -1.17772 D23 2.82818 0.00168 0.00000 0.04478 0.04462 2.87279 D24 0.90022 -0.00057 0.00000 0.03843 0.03886 0.93908 D25 0.85901 -0.00034 0.00000 0.03014 0.02964 0.88866 D26 -1.36977 0.00094 0.00000 0.02630 0.02576 -1.34401 D27 2.98546 -0.00131 0.00000 0.01995 0.02000 3.00546 D28 -0.49276 -0.00128 0.00000 0.07197 0.07194 -0.42082 D29 2.94275 -0.00371 0.00000 0.03981 0.03983 2.98258 D30 1.05201 0.00006 0.00000 0.00555 0.00528 1.05729 D31 -1.79566 -0.00238 0.00000 -0.02661 -0.02683 -1.82249 D32 2.72347 0.00293 0.00000 0.01696 0.01718 2.74065 D33 -0.12420 0.00049 0.00000 -0.01520 -0.01494 -0.13914 D34 0.98785 -0.00105 0.00000 0.04165 0.04181 1.02966 D35 3.06691 -0.00128 0.00000 0.04702 0.04701 3.11392 D36 -1.15048 -0.00112 0.00000 0.04220 0.04234 -1.10814 D37 3.01294 0.00038 0.00000 0.01535 0.01557 3.02851 D38 -1.19118 0.00015 0.00000 0.02072 0.02077 -1.17041 D39 0.87461 0.00031 0.00000 0.01590 0.01610 0.89071 D40 -1.04609 -0.00048 0.00000 0.04679 0.04691 -0.99918 D41 1.03297 -0.00071 0.00000 0.05216 0.05212 1.08509 D42 3.09876 -0.00055 0.00000 0.04734 0.04745 -3.13698 D43 -1.52207 0.00227 0.00000 0.02786 0.02871 -1.49336 D44 2.47512 0.00301 0.00000 0.03320 0.03402 2.50914 D45 0.49703 0.00227 0.00000 0.03227 0.03228 0.52931 D46 2.65357 0.00179 0.00000 0.03550 0.03611 2.68968 D47 0.36757 0.00253 0.00000 0.04084 0.04143 0.40900 D48 -1.61052 0.00179 0.00000 0.03990 0.03968 -1.57083 D49 0.55631 0.00233 0.00000 0.04385 0.04415 0.60046 D50 -1.72969 0.00307 0.00000 0.04918 0.04946 -1.68023 D51 2.57541 0.00232 0.00000 0.04825 0.04772 2.62313 D52 -2.65902 0.00275 0.00000 -0.01053 -0.01065 -2.66967 D53 0.77572 0.00038 0.00000 -0.03662 -0.03671 0.73901 D54 1.55640 0.00451 0.00000 -0.01787 -0.01772 1.53868 D55 -1.29204 0.00213 0.00000 -0.04395 -0.04378 -1.33582 D56 -0.44293 0.00278 0.00000 0.01747 0.01772 -0.42522 D57 2.99181 0.00041 0.00000 -0.00862 -0.00834 2.98347 D58 0.44517 -0.00028 0.00000 -0.05081 -0.05024 0.39493 D59 2.57303 -0.00021 0.00000 -0.07425 -0.07379 2.49923 D60 -1.63407 -0.00085 0.00000 -0.03298 -0.03294 -1.66701 D61 -0.95423 -0.00398 0.00000 -0.02607 -0.02557 -0.97981 D62 1.17362 -0.00391 0.00000 -0.04951 -0.04913 1.12449 D63 -3.03348 -0.00456 0.00000 -0.00824 -0.00827 -3.04175 D64 2.20750 -0.00033 0.00000 -0.09738 -0.09733 2.11017 D65 -1.94784 -0.00026 0.00000 -0.12082 -0.12088 -2.06871 D66 0.12825 -0.00090 0.00000 -0.07955 -0.08002 0.04823 D67 -1.80642 0.00478 0.00000 0.09958 0.09865 -1.70777 D68 1.38103 0.00446 0.00000 0.07117 0.07000 1.45103 D69 -0.30507 0.00594 0.00000 0.05977 0.06016 -0.24491 D70 2.88238 0.00563 0.00000 0.03135 0.03152 2.91389 D71 2.81754 0.00250 0.00000 0.12715 0.12744 2.94497 D72 -0.27820 0.00219 0.00000 0.09873 0.09879 -0.17941 D73 1.04090 -0.00015 0.00000 0.00269 0.00303 1.04394 D74 -2.09474 -0.00043 0.00000 0.02179 0.02205 -2.07269 D75 -3.07108 -0.00009 0.00000 0.01467 0.01443 -3.05665 D76 0.07647 -0.00038 0.00000 0.03377 0.03344 0.10991 D77 -0.85992 -0.00137 0.00000 0.04068 0.04108 -0.81883 D78 2.28763 -0.00165 0.00000 0.05978 0.06010 2.34773 D79 -0.00917 0.00012 0.00000 -0.02019 -0.01995 -0.02913 D80 2.83546 0.00257 0.00000 0.01362 0.01365 2.84910 D81 -2.86026 -0.00197 0.00000 -0.04586 -0.04563 -2.90589 D82 -0.01563 0.00047 0.00000 -0.01206 -0.01203 -0.02766 D83 0.32980 -0.00234 0.00000 -0.07602 -0.07619 0.25361 D84 -2.77454 -0.00253 0.00000 -0.09918 -0.09949 -2.87403 D85 -0.25182 0.00137 0.00000 0.02551 0.02604 -0.22578 D86 2.89538 0.00112 0.00000 0.04354 0.04408 2.93946 Item Value Threshold Converged? Maximum Force 0.016741 0.000450 NO RMS Force 0.002298 0.000300 NO Maximum Displacement 0.234917 0.001800 NO RMS Displacement 0.047770 0.001200 NO Predicted change in Energy= 1.484105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920865 0.639528 1.613735 2 6 0 -1.596588 1.420598 0.529138 3 6 0 -1.279451 -1.245117 -0.026668 4 6 0 -1.177654 -0.874896 1.464274 5 1 0 -1.284669 0.991053 2.576728 6 1 0 -2.122098 -1.134599 1.928037 7 6 0 0.344149 0.549797 -1.336399 8 1 0 -0.308226 1.061659 -1.996439 9 6 0 0.219418 -0.803022 -0.854802 10 1 0 0.283521 -1.625716 -1.551292 11 1 0 -1.347377 -2.308084 -0.185798 12 1 0 -1.426853 2.478742 0.493092 13 6 0 -2.311485 -0.494225 -0.682054 14 1 0 -2.803619 -0.898601 -1.546257 15 6 0 -2.440863 0.835827 -0.403889 16 6 0 1.471438 1.188132 -0.745726 17 6 0 1.354913 -0.920225 0.159724 18 8 0 2.065760 2.208797 -0.946844 19 8 0 1.702853 -1.890201 0.765756 20 8 0 1.926425 0.308376 0.307305 21 1 0 -3.008588 1.464741 -1.062054 22 1 0 0.134516 0.863341 1.591814 23 1 0 -0.398522 -1.437849 1.950856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497673 0.000000 3 C 2.524162 2.741448 0.000000 4 C 1.543295 2.513818 1.539589 0.000000 5 H 1.087786 2.115284 3.431932 2.175034 0.000000 6 H 2.165473 2.960087 2.131464 1.083742 2.374970 7 C 3.211168 2.829307 2.751943 3.491332 4.261492 8 H 3.686038 2.857841 3.185042 4.059887 4.676781 9 C 3.078127 3.187107 1.768577 2.708337 4.154080 10 H 4.074220 4.140414 2.216352 3.434007 5.132957 11 H 3.479748 3.804774 1.076956 2.192161 4.303462 12 H 2.212369 1.072277 3.762846 3.500312 2.564171 13 C 2.913738 2.375839 1.434735 2.457073 3.725595 14 H 3.986998 3.338094 2.179980 3.421640 4.782991 15 C 2.533719 1.387550 2.412779 2.830601 3.200774 16 C 3.404575 3.330480 3.742344 4.019685 4.321303 17 C 3.118676 3.785139 2.660859 2.849175 4.057374 18 O 4.235457 4.026483 4.895578 5.083540 5.012368 19 O 3.741990 4.680138 3.152493 3.133065 4.528414 20 O 3.150155 3.701063 3.578061 3.517672 3.990922 21 H 3.492766 2.127813 3.377170 3.899815 4.054259 22 H 1.079074 2.106308 3.010711 2.181633 1.732181 23 H 2.168406 3.409892 2.173427 1.077369 2.660176 6 7 8 9 10 6 H 0.000000 7 C 4.424489 0.000000 8 H 4.849247 1.059834 0.000000 9 C 3.651963 1.441392 2.249172 0.000000 10 H 4.258395 2.186941 2.787527 1.079830 0.000000 11 H 2.538810 3.514630 3.964016 2.273241 2.233837 12 H 3.949515 3.194419 3.075259 3.911138 4.894024 13 C 2.694164 2.927549 2.856822 2.555517 2.961403 14 H 3.548363 3.471360 3.205038 3.102580 3.171618 15 C 3.069539 2.950878 2.671209 3.156936 3.846817 16 C 5.045551 1.423779 2.178872 2.354601 3.158769 17 C 3.906724 2.328302 3.367927 1.527203 2.138497 18 O 6.081233 2.422391 2.837849 3.533907 4.271443 19 O 4.068426 3.495529 4.515267 2.451275 2.730049 20 O 4.593418 2.294263 3.296716 2.345116 3.145509 21 H 4.059936 3.486149 2.885742 3.950409 4.541836 22 H 3.032674 2.952403 3.620899 2.961402 4.012072 23 H 1.750199 3.912588 4.672990 2.942206 3.572887 11 12 13 14 15 11 H 0.000000 12 H 4.835381 0.000000 13 C 2.113258 3.316938 0.000000 14 H 2.440928 4.178622 1.073575 0.000000 15 C 3.335784 2.128840 1.364974 2.108279 0.000000 16 C 4.525788 3.405941 4.140638 4.824046 3.942977 17 C 3.057434 4.404808 3.785834 4.494911 4.220106 18 O 5.712346 3.787430 5.151380 5.807415 4.742309 19 O 3.222419 5.381178 4.489968 5.161102 5.096046 20 O 4.219809 3.998685 4.425255 5.221667 4.456143 21 H 4.214458 2.438968 2.113742 2.421126 1.072859 22 H 3.926047 2.500917 3.605049 4.645919 3.258245 23 H 2.494579 4.303746 3.388520 4.278444 3.858184 16 17 18 19 20 16 C 0.000000 17 C 2.297518 0.000000 18 O 1.198092 3.394198 0.000000 19 O 3.437189 1.195488 4.457183 0.000000 20 O 1.445634 1.363037 2.281206 2.256968 0.000000 21 H 4.499690 5.120640 5.129903 6.065824 5.250398 22 H 2.712368 2.592558 3.461898 3.274759 2.273519 23 H 4.202866 2.559419 5.269476 2.454560 3.340052 21 22 23 21 H 0.000000 22 H 4.157379 0.000000 23 H 4.931035 2.389250 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002723 0.080273 1.620666 2 6 0 -1.395417 1.324864 0.885951 3 6 0 -1.383909 -0.942184 -0.655442 4 6 0 -1.448166 -1.188295 0.862989 5 1 0 -1.448779 0.103972 2.612509 6 1 0 -2.477240 -1.421295 1.110406 7 6 0 0.651755 0.874523 -1.014380 8 1 0 0.181871 1.710386 -1.465812 9 6 0 0.266923 -0.510490 -1.120477 10 1 0 0.313698 -1.005680 -2.078930 11 1 0 -1.578720 -1.833232 -1.228083 12 1 0 -1.073251 2.266063 1.286117 13 6 0 -2.192131 0.180029 -1.037382 14 1 0 -2.605987 0.232004 -2.026616 15 6 0 -2.169744 1.305424 -0.265282 16 6 0 1.760555 1.018544 -0.132923 17 6 0 1.214526 -1.213077 -0.150546 18 8 0 2.517073 1.908251 0.134521 19 8 0 1.328932 -2.386742 0.045954 20 8 0 1.927662 -0.262130 0.516543 21 1 0 -2.540347 2.230809 -0.661947 22 1 0 0.065643 0.093126 1.771760 23 1 0 -0.836249 -2.028847 1.145395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194938 0.8406857 0.6656433 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 818.5153713721 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 0.024432 0.005084 -0.018720 Ang= 3.58 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.576057239 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0020 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 -0.000694626 0.001241579 0.003780292 2 6 0.015559807 -0.007305542 -0.022152611 3 6 0.001226893 -0.001702868 0.001172089 4 6 -0.000472019 0.001807504 -0.000380111 5 1 -0.001054789 -0.000333847 -0.000707139 6 1 0.000270114 0.000466709 0.000580198 7 6 -0.016762584 0.007290748 0.028114826 8 1 0.006558196 -0.003843450 -0.011016291 9 6 -0.002586590 -0.003787991 0.000169254 10 1 -0.003891762 0.002758386 -0.003228113 11 1 0.001208355 -0.000301650 0.001013399 12 1 -0.004614133 0.001452806 0.004141246 13 6 0.003643806 -0.004914960 -0.004915179 14 1 -0.002814870 -0.002161274 0.002670710 15 6 0.002408015 0.009891146 0.000040922 16 6 0.003444479 0.001227406 -0.001807913 17 6 0.000111610 -0.001423758 0.000352022 18 8 -0.003901237 0.003215767 0.003129587 19 8 -0.000944261 -0.000014726 0.000219754 20 8 0.004120420 -0.002109739 -0.004344924 21 1 -0.002717214 -0.000060068 0.002628636 22 1 0.001128982 -0.000489514 0.001225932 23 1 0.000773408 -0.000902661 -0.000686587 ------------------------------------------------------------------- Cartesian Forces: Max 0.028114826 RMS 0.006037264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013551656 RMS 0.001821015 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 --- -0.01777 0.00072 0.00521 0.01143 0.01431 Eigenvalues --- 0.01546 0.01735 0.02050 0.02312 0.02553 Eigenvalues --- 0.02782 0.03165 0.03527 0.03831 0.04032 Eigenvalues --- 0.04058 0.04501 0.04659 0.04821 0.04866 Eigenvalues --- 0.05182 0.05534 0.05990 0.06599 0.07071 Eigenvalues --- 0.07990 0.08269 0.08702 0.09164 0.10309 Eigenvalues --- 0.11878 0.12262 0.12409 0.13241 0.13765 Eigenvalues --- 0.16739 0.17728 0.19833 0.20291 0.22704 Eigenvalues --- 0.23151 0.23987 0.24912 0.25515 0.25659 Eigenvalues --- 0.27257 0.29795 0.32929 0.36926 0.37482 Eigenvalues --- 0.37509 0.37939 0.38147 0.38190 0.38340 Eigenvalues --- 0.38428 0.38479 0.40192 0.40283 0.40466 Eigenvalues --- 0.62087 1.03392 1.04772 Eigenvectors required to have negative eigenvalues: R5 R9 D28 D29 D69 1 -0.70947 -0.26590 -0.17123 -0.15468 0.14797 D3 D63 D70 D65 D9 1 0.14735 -0.14558 0.13376 0.12912 0.12491 RFO step: Lambda0=9.275766481D-03 Lambda=-9.24769887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.05225331 RMS(Int)= 0.00191392 Iteration 2 RMS(Cart)= 0.00262918 RMS(Int)= 0.00050307 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00050307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83019 0.00279 0.00000 0.01356 0.01408 2.84427 R2 2.91640 0.00025 0.00000 0.00011 0.00034 2.91674 R3 2.05562 -0.00038 0.00000 -0.00076 -0.00076 2.05486 R4 2.03915 0.00098 0.00000 0.00274 0.00274 2.04189 R5 5.34662 -0.01355 0.00000 0.21668 0.21653 5.56315 R6 2.02631 0.00056 0.00000 0.00207 0.00207 2.02838 R7 2.62209 -0.00282 0.00000 -0.05764 -0.05803 2.56406 R8 2.90940 -0.00040 0.00000 -0.00749 -0.00798 2.90142 R9 3.34213 -0.00463 0.00000 0.12943 0.12959 3.47172 R10 2.03515 0.00007 0.00000 -0.00163 -0.00163 2.03352 R11 2.71126 -0.00020 0.00000 -0.03334 -0.03285 2.67841 R12 2.04798 -0.00010 0.00000 0.00087 0.00087 2.04885 R13 2.03593 0.00072 0.00000 0.00016 0.00016 2.03609 R14 2.00280 0.00097 0.00000 0.00330 0.00330 2.00609 R15 2.72384 0.00065 0.00000 -0.03422 -0.03492 2.68891 R16 2.69055 0.00142 0.00000 -0.00091 -0.00135 2.68921 R17 2.04058 -0.00025 0.00000 -0.00597 -0.00597 2.03461 R18 2.88599 0.00020 0.00000 -0.00623 -0.00598 2.88002 R19 2.02876 -0.00005 0.00000 0.00027 0.00027 2.02903 R20 2.57943 0.00622 0.00000 0.02690 0.02698 2.60641 R21 2.02741 -0.00021 0.00000 -0.00082 -0.00082 2.02659 R22 2.26407 0.00028 0.00000 0.00086 0.00086 2.26492 R23 2.73185 0.00047 0.00000 0.00384 0.00387 2.73572 R24 2.25914 -0.00015 0.00000 0.00084 0.00084 2.25998 R25 2.57577 0.00143 0.00000 -0.00514 -0.00466 2.57111 A1 1.94611 -0.00011 0.00000 0.00730 0.00720 1.95330 A2 1.89830 0.00030 0.00000 -0.00593 -0.00575 1.89255 A3 1.89483 0.00028 0.00000 0.00560 0.00547 1.90030 A4 1.92538 -0.00052 0.00000 -0.00922 -0.00925 1.91613 A5 1.94368 -0.00003 0.00000 -0.00030 -0.00026 1.94342 A6 1.85257 0.00010 0.00000 0.00231 0.00230 1.85487 A7 1.57830 -0.00085 0.00000 -0.04882 -0.04819 1.53011 A8 2.05734 -0.00066 0.00000 -0.02653 -0.02595 2.03139 A9 2.14326 0.00083 0.00000 0.01303 0.01173 2.15498 A10 1.74465 0.00184 0.00000 0.04000 0.03965 1.78430 A11 1.41445 0.00214 0.00000 -0.01455 -0.01471 1.39974 A12 2.08243 -0.00023 0.00000 0.01408 0.01429 2.09672 A13 1.91485 -0.00207 0.00000 -0.00770 -0.00793 1.90692 A14 1.96558 0.00017 0.00000 0.01532 0.01506 1.98064 A15 1.94343 0.00082 0.00000 0.02305 0.02224 1.96567 A16 1.80389 0.00163 0.00000 -0.03311 -0.03284 1.77105 A17 1.83890 -0.00019 0.00000 -0.02446 -0.02389 1.81501 A18 1.98636 -0.00047 0.00000 0.01816 0.01692 2.00328 A19 1.91852 0.00034 0.00000 0.00667 0.00543 1.92395 A20 1.91635 -0.00020 0.00000 -0.00117 -0.00078 1.91556 A21 1.92696 0.00010 0.00000 0.00438 0.00470 1.93166 A22 1.87461 -0.00032 0.00000 -0.00216 -0.00194 1.87267 A23 1.93857 -0.00009 0.00000 -0.00352 -0.00303 1.93554 A24 1.88782 0.00016 0.00000 -0.00459 -0.00479 1.88303 A25 1.40987 0.00157 0.00000 0.00860 0.00917 1.41904 A26 1.58000 0.00193 0.00000 -0.00361 -0.00456 1.57544 A27 1.70274 -0.00113 0.00000 -0.05083 -0.05073 1.65202 A28 2.22446 -0.00055 0.00000 0.00670 0.00667 2.23113 A29 2.12845 -0.00051 0.00000 -0.01653 -0.01639 2.11206 A30 1.92910 0.00120 0.00000 0.00767 0.00657 1.93567 A31 2.05375 0.00003 0.00000 0.01189 0.01122 2.06497 A32 1.73340 0.00060 0.00000 -0.04594 -0.04558 1.68782 A33 1.87537 -0.00015 0.00000 -0.03638 -0.03507 1.84030 A34 2.08796 -0.00062 0.00000 0.02515 0.02522 2.11317 A35 1.80251 -0.00052 0.00000 0.00796 0.00680 1.80930 A36 1.90273 0.00077 0.00000 0.03396 0.03266 1.93539 A37 2.09477 0.00001 0.00000 -0.00386 -0.00388 2.09089 A38 2.07724 -0.00056 0.00000 0.01472 0.01465 2.09188 A39 2.08016 0.00090 0.00000 -0.00837 -0.00836 2.07180 A40 2.08291 -0.00100 0.00000 0.00639 0.00529 2.08820 A41 2.07996 0.00029 0.00000 0.00569 0.00602 2.08597 A42 2.09018 0.00112 0.00000 -0.00422 -0.00404 2.08614 A43 2.35330 -0.00032 0.00000 -0.00201 -0.00125 2.35205 A44 1.85308 -0.00115 0.00000 0.00215 0.00062 1.85370 A45 2.07669 0.00146 0.00000 -0.00009 0.00067 2.07736 A46 2.23372 -0.00070 0.00000 -0.00195 -0.00176 2.23195 A47 1.89073 0.00012 0.00000 -0.00211 -0.00258 1.88815 A48 2.15846 0.00059 0.00000 0.00366 0.00380 2.16226 A49 1.91527 0.00078 0.00000 -0.00026 -0.00101 1.91427 D1 -1.29372 -0.00055 0.00000 -0.01324 -0.01251 -1.30623 D2 -3.06553 -0.00211 0.00000 -0.02923 -0.02976 -3.09529 D3 0.09566 0.00135 0.00000 -0.06398 -0.06436 0.03130 D4 2.86246 -0.00003 0.00000 -0.00239 -0.00165 2.86080 D5 1.09065 -0.00159 0.00000 -0.01839 -0.01890 1.07174 D6 -2.03134 0.00187 0.00000 -0.05313 -0.05350 -2.08484 D7 0.85392 -0.00046 0.00000 -0.00496 -0.00421 0.84971 D8 -0.91789 -0.00202 0.00000 -0.02095 -0.02146 -0.93936 D9 2.24330 0.00144 0.00000 -0.05570 -0.05606 2.18724 D10 0.58214 -0.00088 0.00000 -0.00569 -0.00597 0.57617 D11 -1.47644 -0.00056 0.00000 -0.00636 -0.00639 -1.48284 D12 2.72679 -0.00069 0.00000 -0.00267 -0.00290 2.72389 D13 2.69341 -0.00092 0.00000 -0.01460 -0.01477 2.67864 D14 0.63483 -0.00061 0.00000 -0.01526 -0.01519 0.61963 D15 -1.44513 -0.00074 0.00000 -0.01158 -0.01170 -1.45682 D16 -1.53736 -0.00114 0.00000 -0.01777 -0.01792 -1.55529 D17 2.68724 -0.00083 0.00000 -0.01844 -0.01834 2.66889 D18 0.60728 -0.00096 0.00000 -0.01475 -0.01485 0.59243 D19 3.03849 0.00030 0.00000 0.06148 0.06182 3.10032 D20 0.80583 0.00142 0.00000 0.05492 0.05520 0.86102 D21 -1.12788 -0.00001 0.00000 0.05075 0.05157 -1.07632 D22 -1.17772 -0.00036 0.00000 0.02860 0.02835 -1.14938 D23 2.87279 0.00076 0.00000 0.02204 0.02172 2.89451 D24 0.93908 -0.00066 0.00000 0.01787 0.01809 0.95717 D25 0.88866 -0.00050 0.00000 0.03790 0.03778 0.92644 D26 -1.34401 0.00062 0.00000 0.03135 0.03116 -1.31285 D27 3.00546 -0.00081 0.00000 0.02718 0.02753 3.03299 D28 -0.42082 -0.00059 0.00000 0.08323 0.08316 -0.33766 D29 2.98258 -0.00249 0.00000 0.05040 0.05050 3.03308 D30 1.05729 -0.00038 0.00000 0.01171 0.01141 1.06870 D31 -1.82249 -0.00229 0.00000 -0.02112 -0.02125 -1.84374 D32 2.74065 0.00293 0.00000 0.04844 0.04776 2.78840 D33 -0.13914 0.00102 0.00000 0.01561 0.01510 -0.12404 D34 1.02966 -0.00074 0.00000 0.03938 0.03931 1.06897 D35 3.11392 -0.00098 0.00000 0.04045 0.04028 -3.12898 D36 -1.10814 -0.00104 0.00000 0.03162 0.03165 -1.07649 D37 3.02851 0.00008 0.00000 0.00279 0.00270 3.03121 D38 -1.17041 -0.00017 0.00000 0.00387 0.00367 -1.16674 D39 0.89071 -0.00022 0.00000 -0.00496 -0.00496 0.88576 D40 -0.99918 0.00028 0.00000 0.06044 0.06049 -0.93869 D41 1.08509 0.00003 0.00000 0.06152 0.06146 1.14655 D42 -3.13698 -0.00003 0.00000 0.05269 0.05284 -3.08414 D43 -1.49336 0.00174 0.00000 0.04141 0.04235 -1.45101 D44 2.50914 0.00203 0.00000 0.03874 0.03978 2.54893 D45 0.52931 0.00099 0.00000 0.03203 0.03190 0.56121 D46 2.68968 0.00165 0.00000 0.04559 0.04624 2.73592 D47 0.40900 0.00194 0.00000 0.04292 0.04368 0.45267 D48 -1.57083 0.00089 0.00000 0.03622 0.03580 -1.53504 D49 0.60046 0.00152 0.00000 0.05068 0.05106 0.65151 D50 -1.68023 0.00181 0.00000 0.04801 0.04849 -1.63174 D51 2.62313 0.00077 0.00000 0.04131 0.04061 2.66374 D52 -2.66967 0.00147 0.00000 -0.03355 -0.03406 -2.70373 D53 0.73901 -0.00011 0.00000 -0.04280 -0.04322 0.69579 D54 1.53868 0.00363 0.00000 -0.02190 -0.02170 1.51697 D55 -1.33582 0.00205 0.00000 -0.03116 -0.03086 -1.36669 D56 -0.42522 0.00202 0.00000 0.02337 0.02360 -0.40162 D57 2.98347 0.00045 0.00000 0.01412 0.01444 2.99790 D58 0.39493 -0.00075 0.00000 -0.06515 -0.06448 0.33045 D59 2.49923 -0.00041 0.00000 -0.09824 -0.09786 2.40138 D60 -1.66701 -0.00021 0.00000 -0.03175 -0.03143 -1.69844 D61 -0.97981 -0.00431 0.00000 -0.07228 -0.07160 -1.05141 D62 1.12449 -0.00397 0.00000 -0.10537 -0.10498 1.01951 D63 -3.04175 -0.00378 0.00000 -0.03888 -0.03855 -3.08030 D64 2.11017 -0.00115 0.00000 -0.12040 -0.12018 1.98999 D65 -2.06871 -0.00081 0.00000 -0.15350 -0.15356 -2.22227 D66 0.04823 -0.00061 0.00000 -0.08701 -0.08713 -0.03891 D67 -1.70777 0.00298 0.00000 0.07836 0.07730 -1.63047 D68 1.45103 0.00323 0.00000 0.07508 0.07387 1.52491 D69 -0.24491 0.00410 0.00000 0.05626 0.05684 -0.18807 D70 2.91389 0.00436 0.00000 0.05299 0.05342 2.96731 D71 2.94497 0.00114 0.00000 0.10053 0.10086 3.04583 D72 -0.17941 0.00140 0.00000 0.09726 0.09744 -0.08197 D73 1.04394 0.00023 0.00000 0.02770 0.02805 1.07199 D74 -2.07269 -0.00010 0.00000 0.04551 0.04589 -2.02680 D75 -3.05665 -0.00009 0.00000 0.02742 0.02710 -3.02955 D76 0.10991 -0.00042 0.00000 0.04524 0.04494 0.15485 D77 -0.81883 -0.00072 0.00000 0.08205 0.08273 -0.73610 D78 2.34773 -0.00105 0.00000 0.09987 0.10057 2.44830 D79 -0.02913 0.00029 0.00000 -0.02038 -0.02038 -0.04951 D80 2.84910 0.00208 0.00000 0.01417 0.01381 2.86291 D81 -2.90589 -0.00113 0.00000 -0.03021 -0.03008 -2.93597 D82 -0.02766 0.00066 0.00000 0.00433 0.00411 -0.02355 D83 0.25361 -0.00173 0.00000 -0.06747 -0.06752 0.18609 D84 -2.87403 -0.00150 0.00000 -0.07010 -0.07028 -2.94431 D85 -0.22578 0.00112 0.00000 0.01323 0.01391 -0.21188 D86 2.93946 0.00083 0.00000 0.03020 0.03096 2.97042 Item Value Threshold Converged? Maximum Force 0.013552 0.000450 NO RMS Force 0.001821 0.000300 NO Maximum Displacement 0.296017 0.001800 NO RMS Displacement 0.052433 0.001200 NO Predicted change in Energy=-4.676438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931421 0.677837 1.597543 2 6 0 -1.664201 1.438105 0.524964 3 6 0 -1.298309 -1.243684 0.000031 4 6 0 -1.149451 -0.845264 1.475313 5 1 0 -1.284258 1.023618 2.566227 6 1 0 -2.067642 -1.125596 1.979139 7 6 0 0.400755 0.525735 -1.364490 8 1 0 -0.216383 1.057091 -2.045483 9 6 0 0.241972 -0.810832 -0.902916 10 1 0 0.220398 -1.637871 -1.591947 11 1 0 -1.345021 -2.307648 -0.154164 12 1 0 -1.526448 2.502562 0.515870 13 6 0 -2.305932 -0.502099 -0.666026 14 1 0 -2.791256 -0.917013 -1.529258 15 6 0 -2.450744 0.845070 -0.408137 16 6 0 1.471553 1.173175 -0.686749 17 6 0 1.367335 -0.977628 0.111199 18 8 0 2.016149 2.235825 -0.790198 19 8 0 1.697481 -1.973878 0.684561 20 8 0 1.935850 0.240917 0.318786 21 1 0 -3.022758 1.453499 -1.080973 22 1 0 0.118170 0.930054 1.549876 23 1 0 -0.339705 -1.383916 1.939068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505124 0.000000 3 C 2.525647 2.757068 0.000000 4 C 1.543474 2.526242 1.535368 0.000000 5 H 1.087386 2.117288 3.424357 2.168176 0.000000 6 H 2.165406 2.974886 2.126660 1.084205 2.361670 7 C 3.251379 2.943892 2.807059 3.513867 4.305542 8 H 3.731856 2.974651 3.263167 4.109206 4.733851 9 C 3.137719 3.275676 1.837155 2.755579 4.210646 10 H 4.106341 4.182661 2.235229 3.451492 5.161194 11 H 3.486066 3.820177 1.076094 2.198183 4.301343 12 H 2.203110 1.073372 3.788469 3.502941 2.539664 13 C 2.899184 2.365304 1.417352 2.457752 3.717404 14 H 3.972331 3.322148 2.162021 3.424634 4.775992 15 C 2.521717 1.356841 2.420248 2.845694 3.199908 16 C 3.352258 3.372149 3.739654 3.951996 4.265996 17 C 3.199072 3.898356 2.681194 2.865754 4.130751 18 O 4.100830 3.988858 4.870018 4.964542 4.860836 19 O 3.843989 4.792494 3.158563 3.162923 4.627788 20 O 3.169758 3.799492 3.572874 3.469356 4.004087 21 H 3.485655 2.103557 3.378919 3.915123 4.063158 22 H 1.080522 2.117878 3.022179 2.182700 1.734511 23 H 2.172002 3.423124 2.167591 1.077453 2.661152 6 7 8 9 10 6 H 0.000000 7 C 4.472106 0.000000 8 H 4.938508 1.061579 0.000000 9 C 3.706701 1.422911 2.237115 0.000000 10 H 4.272026 2.182993 2.767543 1.076672 0.000000 11 H 2.543699 3.541283 4.021490 2.306433 2.228533 12 H 3.949376 3.340316 3.219656 4.014828 4.963623 13 C 2.728081 2.978330 2.949608 2.577449 2.920557 14 H 3.588311 3.506795 3.285354 3.099040 3.097358 15 C 3.119195 3.024505 2.778169 3.199614 3.834240 16 C 4.991714 1.423066 2.169967 2.344117 3.207297 17 C 3.912820 2.317765 3.361475 1.524038 2.156871 18 O 5.970404 2.421510 2.819459 3.527397 4.344312 19 O 4.070831 3.482552 4.505861 2.447706 2.734440 20 O 4.544456 2.295878 3.299699 2.338366 3.181748 21 H 4.114397 3.558311 2.993854 3.977105 4.509515 22 H 3.031128 2.955817 3.613125 3.010349 4.059032 23 H 1.747598 3.886971 4.674438 2.956966 3.584170 11 12 13 14 15 11 H 0.000000 12 H 4.860039 0.000000 13 C 2.108403 3.321514 0.000000 14 H 2.432354 4.180405 1.073715 0.000000 15 C 3.350635 2.110780 1.379253 2.116081 0.000000 16 C 4.509198 3.493075 4.132356 4.821852 3.945845 17 C 3.032531 4.544168 3.784587 4.470868 4.262589 18 O 5.687280 3.785097 5.117815 5.796356 4.693964 19 O 3.173591 5.519120 4.474096 5.115341 5.133052 20 O 4.181265 4.140217 4.417538 5.205920 4.487274 21 H 4.221375 2.426806 2.123767 2.423609 1.072425 22 H 3.940481 2.499344 3.582953 4.621417 3.231154 23 H 2.499112 4.305643 3.380853 4.272867 3.864484 16 17 18 19 20 16 C 0.000000 17 C 2.296418 0.000000 18 O 1.198545 3.399964 0.000000 19 O 3.440273 1.195932 4.471919 0.000000 20 O 1.447680 1.360571 2.283846 2.257416 0.000000 21 H 4.520269 5.157962 5.107560 6.094644 5.293154 22 H 2.625499 2.696193 3.283795 3.416989 2.300968 23 H 4.088311 2.533805 5.108960 2.464137 3.231648 21 22 23 21 H 0.000000 22 H 4.130472 0.000000 23 H 4.936634 2.390727 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010499 0.194249 1.608077 2 6 0 -1.528543 1.343725 0.786046 3 6 0 -1.346842 -1.054951 -0.561085 4 6 0 -1.350184 -1.169490 0.970001 5 1 0 -1.449993 0.255846 2.600780 6 1 0 -2.346642 -1.475533 1.268176 7 6 0 0.666641 0.823688 -1.105311 8 1 0 0.192180 1.618665 -1.624778 9 6 0 0.328620 -0.558306 -1.127924 10 1 0 0.318698 -1.112983 -2.050668 11 1 0 -1.471117 -1.999218 -1.061978 12 1 0 -1.293612 2.328774 1.141873 13 6 0 -2.189571 -0.017226 -1.032063 14 1 0 -2.597623 -0.069919 -2.023820 15 6 0 -2.241601 1.184575 -0.357299 16 6 0 1.697806 1.078810 -0.158352 17 6 0 1.296304 -1.182051 -0.129313 18 8 0 2.346359 2.040064 0.144766 19 8 0 1.458267 -2.342643 0.109535 20 8 0 1.943380 -0.176460 0.519712 21 1 0 -2.665453 2.043566 -0.839564 22 1 0 0.055358 0.311817 1.740946 23 1 0 -0.658629 -1.926843 1.300264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022350 0.8403175 0.6642616 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5765610309 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.56D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.027767 0.002390 -0.025475 Ang= 4.33 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.576537457 A.U. after 16 cycles NFock= 16 Conv=0.87D-08 -V/T= 2.0019 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 -0.001571690 0.001784046 0.003339816 2 6 0.021776188 0.001215894 -0.004617709 3 6 -0.011757658 -0.000556134 0.003430237 4 6 0.001377652 0.002249234 -0.000864870 5 1 -0.000409588 0.000070694 -0.000756923 6 1 0.000143496 0.000567804 0.000203899 7 6 -0.016133053 0.003349728 0.020976482 8 1 0.005502641 -0.004203060 -0.008639224 9 6 0.007432878 0.001480281 -0.008482531 10 1 -0.004251434 0.002446185 -0.001996855 11 1 0.002114102 -0.000310225 0.000266964 12 1 -0.005420449 0.000856302 0.002747927 13 6 0.006355737 -0.011999270 -0.004448456 14 1 -0.001779931 -0.001807245 0.001693316 15 6 -0.004387008 0.006616418 -0.006253696 16 6 0.005773001 0.002736519 0.001271834 17 6 -0.001723777 -0.003613314 0.003042538 18 8 -0.003849454 -0.000522429 0.001998365 19 8 -0.000457938 0.000942458 -0.001035443 20 8 0.003213964 0.000939757 -0.004512071 21 1 -0.002310537 -0.000440106 0.001460448 22 1 -0.000241354 -0.001177675 0.001185623 23 1 0.000604214 -0.000625862 -0.000009669 ------------------------------------------------------------------- Cartesian Forces: Max 0.021776188 RMS 0.005587528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008755773 RMS 0.001779186 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02218 -0.00072 0.00482 0.01099 0.01443 Eigenvalues --- 0.01543 0.01705 0.02070 0.02338 0.02512 Eigenvalues --- 0.02761 0.03305 0.03495 0.03811 0.04021 Eigenvalues --- 0.04037 0.04535 0.04679 0.04826 0.04857 Eigenvalues --- 0.05178 0.05525 0.05977 0.06573 0.07033 Eigenvalues --- 0.07980 0.08270 0.08615 0.09153 0.10251 Eigenvalues --- 0.11875 0.12292 0.12516 0.13244 0.13780 Eigenvalues --- 0.16575 0.17699 0.19778 0.20228 0.22725 Eigenvalues --- 0.23147 0.24041 0.24927 0.25531 0.25656 Eigenvalues --- 0.27232 0.29805 0.32991 0.36927 0.37502 Eigenvalues --- 0.37539 0.37940 0.38148 0.38190 0.38339 Eigenvalues --- 0.38428 0.38478 0.40191 0.40281 0.40471 Eigenvalues --- 0.62067 1.03397 1.04774 Eigenvectors required to have negative eigenvalues: R5 R9 D28 D65 D29 1 0.67527 0.35592 0.16553 -0.16171 0.14169 D3 D9 D6 D78 D40 1 -0.14140 -0.12710 -0.12442 0.12305 0.12008 RFO step: Lambda0=1.196399303D-03 Lambda=-1.32597368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.06341640 RMS(Int)= 0.00273317 Iteration 2 RMS(Cart)= 0.00303188 RMS(Int)= 0.00088571 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00088568 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84427 0.00037 0.00000 -0.00366 -0.00399 2.84028 R2 2.91674 0.00118 0.00000 0.00772 0.00648 2.92322 R3 2.05486 -0.00052 0.00000 -0.00262 -0.00262 2.05224 R4 2.04189 -0.00056 0.00000 -0.00145 -0.00145 2.04044 R5 5.56315 -0.00761 0.00000 -0.03218 -0.03146 5.53169 R6 2.02838 0.00013 0.00000 -0.00035 -0.00035 2.02803 R7 2.56406 0.00876 0.00000 0.04546 0.04574 2.60980 R8 2.90142 0.00160 0.00000 -0.00142 -0.00207 2.89935 R9 3.47172 0.00323 0.00000 0.19675 0.19612 3.66784 R10 2.03352 0.00018 0.00000 -0.00148 -0.00148 2.03204 R11 2.67841 -0.00513 0.00000 -0.06785 -0.06707 2.61133 R12 2.04885 -0.00017 0.00000 0.00085 0.00085 2.04970 R13 2.03609 0.00076 0.00000 0.00114 0.00114 2.03723 R14 2.00609 0.00024 0.00000 0.00152 0.00152 2.00762 R15 2.68891 -0.00235 0.00000 -0.05586 -0.05641 2.63250 R16 2.68921 0.00302 0.00000 0.03188 0.03117 2.72037 R17 2.03461 -0.00052 0.00000 -0.01005 -0.01005 2.02457 R18 2.88002 0.00061 0.00000 -0.01600 -0.01546 2.86456 R19 2.02903 0.00014 0.00000 0.00090 0.00090 2.02993 R20 2.60641 0.00845 0.00000 0.02362 0.02470 2.63111 R21 2.02659 0.00007 0.00000 0.00002 0.00002 2.02661 R22 2.26492 -0.00238 0.00000 -0.00602 -0.00602 2.25890 R23 2.73572 -0.00157 0.00000 -0.01644 -0.01664 2.71908 R24 2.25998 -0.00141 0.00000 -0.00416 -0.00416 2.25582 R25 2.57111 0.00203 0.00000 0.01425 0.01487 2.58597 A1 1.95330 -0.00047 0.00000 0.00090 0.00129 1.95459 A2 1.89255 0.00054 0.00000 0.00241 0.00205 1.89459 A3 1.90030 0.00036 0.00000 0.01170 0.01178 1.91209 A4 1.91613 0.00008 0.00000 0.00531 0.00537 1.92149 A5 1.94342 -0.00038 0.00000 -0.01831 -0.01859 1.92483 A6 1.85487 -0.00009 0.00000 -0.00162 -0.00160 1.85327 A7 1.53011 0.00024 0.00000 -0.00051 0.00015 1.53026 A8 2.03139 0.00079 0.00000 0.03155 0.02980 2.06119 A9 2.15498 -0.00036 0.00000 -0.01119 -0.01149 2.14349 A10 1.78430 0.00189 0.00000 0.05818 0.05796 1.84226 A11 1.39974 0.00014 0.00000 -0.00347 -0.00417 1.39557 A12 2.09672 -0.00040 0.00000 -0.01952 -0.01930 2.07741 A13 1.90692 -0.00277 0.00000 -0.01730 -0.01669 1.89024 A14 1.98064 0.00054 0.00000 0.01812 0.01549 1.99612 A15 1.96567 0.00229 0.00000 0.03623 0.03556 2.00123 A16 1.77105 0.00145 0.00000 -0.03496 -0.03353 1.73752 A17 1.81501 -0.00046 0.00000 -0.05131 -0.05220 1.76281 A18 2.00328 -0.00147 0.00000 0.02986 0.02771 2.03099 A19 1.92395 0.00194 0.00000 0.01983 0.01944 1.94339 A20 1.91556 0.00001 0.00000 -0.00252 -0.00228 1.91328 A21 1.93166 -0.00126 0.00000 -0.00157 -0.00163 1.93004 A22 1.87267 -0.00134 0.00000 -0.01177 -0.01145 1.86122 A23 1.93554 0.00023 0.00000 0.00137 0.00119 1.93673 A24 1.88303 0.00039 0.00000 -0.00632 -0.00640 1.87663 A25 1.41904 0.00179 0.00000 0.06553 0.06568 1.48472 A26 1.57544 0.00242 0.00000 0.04505 0.04455 1.61998 A27 1.65202 -0.00182 0.00000 -0.05915 -0.05863 1.59339 A28 2.23113 -0.00064 0.00000 0.00771 0.00334 2.23447 A29 2.11206 0.00010 0.00000 0.00716 0.00839 2.12046 A30 1.93567 0.00082 0.00000 -0.00870 -0.00776 1.92791 A31 2.06497 -0.00051 0.00000 -0.01713 -0.01826 2.04671 A32 1.68782 -0.00001 0.00000 -0.05386 -0.05195 1.63587 A33 1.84030 -0.00036 0.00000 -0.05152 -0.05022 1.79009 A34 2.11317 0.00021 0.00000 0.04477 0.04218 2.15535 A35 1.80930 -0.00003 0.00000 0.02502 0.02354 1.83284 A36 1.93539 0.00070 0.00000 0.04106 0.03750 1.97288 A37 2.09089 -0.00006 0.00000 0.00471 0.00481 2.09569 A38 2.09188 -0.00089 0.00000 0.00104 0.00062 2.09251 A39 2.07180 0.00123 0.00000 0.00007 -0.00003 2.07177 A40 2.08820 -0.00152 0.00000 0.00721 0.00634 2.09454 A41 2.08597 0.00110 0.00000 0.00398 0.00423 2.09020 A42 2.08614 0.00067 0.00000 -0.00561 -0.00540 2.08074 A43 2.35205 -0.00047 0.00000 -0.01240 -0.01156 2.34049 A44 1.85370 -0.00068 0.00000 0.00165 -0.00011 1.85359 A45 2.07736 0.00115 0.00000 0.01090 0.01174 2.08910 A46 2.23195 -0.00033 0.00000 0.01094 0.01087 2.24282 A47 1.88815 -0.00005 0.00000 -0.01012 -0.00993 1.87821 A48 2.16226 0.00041 0.00000 -0.00071 -0.00084 2.16142 A49 1.91427 0.00025 0.00000 0.00050 0.00003 1.91430 D1 -1.30623 0.00063 0.00000 -0.00326 -0.00254 -1.30877 D2 -3.09529 -0.00166 0.00000 -0.07023 -0.07074 3.11715 D3 0.03130 0.00103 0.00000 -0.00560 -0.00521 0.02610 D4 2.86080 0.00046 0.00000 -0.01209 -0.01147 2.84933 D5 1.07174 -0.00182 0.00000 -0.07906 -0.07968 0.99207 D6 -2.08484 0.00087 0.00000 -0.01443 -0.01414 -2.09899 D7 0.84971 0.00008 0.00000 -0.01766 -0.01701 0.83270 D8 -0.93936 -0.00220 0.00000 -0.08463 -0.08521 -1.02457 D9 2.18724 0.00049 0.00000 -0.02000 -0.01968 2.16757 D10 0.57617 -0.00154 0.00000 -0.03837 -0.03790 0.53827 D11 -1.48284 -0.00106 0.00000 -0.03438 -0.03419 -1.51702 D12 2.72389 -0.00077 0.00000 -0.02401 -0.02387 2.70002 D13 2.67864 -0.00110 0.00000 -0.03114 -0.03079 2.64785 D14 0.61963 -0.00063 0.00000 -0.02715 -0.02708 0.59256 D15 -1.45682 -0.00034 0.00000 -0.01679 -0.01677 -1.47359 D16 -1.55529 -0.00140 0.00000 -0.04095 -0.04066 -1.59595 D17 2.66889 -0.00092 0.00000 -0.03696 -0.03695 2.63194 D18 0.59243 -0.00063 0.00000 -0.02660 -0.02664 0.56580 D19 3.10032 -0.00113 0.00000 0.03587 0.03768 3.13800 D20 0.86102 0.00019 0.00000 0.04417 0.04404 0.90506 D21 -1.07632 -0.00079 0.00000 0.05103 0.05174 -1.02458 D22 -1.14938 -0.00015 0.00000 0.07175 0.07336 -1.07602 D23 2.89451 0.00117 0.00000 0.08004 0.07972 2.97423 D24 0.95717 0.00020 0.00000 0.08691 0.08741 1.04459 D25 0.92644 -0.00068 0.00000 0.04668 0.04884 0.97528 D26 -1.31285 0.00064 0.00000 0.05497 0.05519 -1.25766 D27 3.03299 -0.00034 0.00000 0.06184 0.06289 3.09588 D28 -0.33766 -0.00043 0.00000 0.01665 0.01657 -0.32109 D29 3.03308 -0.00177 0.00000 -0.01011 -0.01001 3.02307 D30 1.06870 0.00006 0.00000 0.01678 0.01716 1.08586 D31 -1.84374 -0.00128 0.00000 -0.00998 -0.00943 -1.85317 D32 2.78840 0.00236 0.00000 0.08401 0.08309 2.87149 D33 -0.12404 0.00102 0.00000 0.05725 0.05651 -0.06753 D34 1.06897 -0.00135 0.00000 -0.00363 -0.00459 1.06438 D35 -3.12898 -0.00105 0.00000 -0.00249 -0.00333 -3.13231 D36 -1.07649 -0.00124 0.00000 -0.01633 -0.01709 -1.09357 D37 3.03121 -0.00098 0.00000 -0.04697 -0.04729 2.98393 D38 -1.16674 -0.00068 0.00000 -0.04583 -0.04602 -1.21276 D39 0.88576 -0.00087 0.00000 -0.05966 -0.05978 0.82598 D40 -0.93869 -0.00038 0.00000 0.04920 0.04998 -0.88871 D41 1.14655 -0.00008 0.00000 0.05033 0.05124 1.19778 D42 -3.08414 -0.00028 0.00000 0.03650 0.03748 -3.04666 D43 -1.45101 0.00180 0.00000 0.08535 0.08409 -1.36692 D44 2.54893 0.00185 0.00000 0.08185 0.08140 2.63032 D45 0.56121 0.00120 0.00000 0.07002 0.06892 0.63013 D46 2.73592 0.00163 0.00000 0.09038 0.09012 2.82604 D47 0.45267 0.00169 0.00000 0.08688 0.08743 0.54010 D48 -1.53504 0.00104 0.00000 0.07505 0.07495 -1.46009 D49 0.65151 0.00284 0.00000 0.09083 0.08991 0.74142 D50 -1.63174 0.00290 0.00000 0.08732 0.08722 -1.54452 D51 2.66374 0.00225 0.00000 0.07549 0.07474 2.73848 D52 -2.70373 0.00034 0.00000 -0.02455 -0.02524 -2.72897 D53 0.69579 -0.00105 0.00000 -0.05025 -0.05040 0.64539 D54 1.51697 0.00277 0.00000 0.00891 0.00942 1.52639 D55 -1.36669 0.00138 0.00000 -0.01679 -0.01575 -1.38243 D56 -0.40162 0.00197 0.00000 0.06721 0.06815 -0.33347 D57 2.99790 0.00058 0.00000 0.04151 0.04298 3.04089 D58 0.33045 0.00073 0.00000 -0.06281 -0.06214 0.26831 D59 2.40138 0.00041 0.00000 -0.11823 -0.11912 2.28225 D60 -1.69844 0.00148 0.00000 -0.00691 -0.00645 -1.70489 D61 -1.05141 -0.00355 0.00000 -0.18078 -0.18025 -1.23166 D62 1.01951 -0.00387 0.00000 -0.23620 -0.23722 0.78229 D63 -3.08030 -0.00279 0.00000 -0.12489 -0.12455 3.07833 D64 1.98999 -0.00026 0.00000 -0.10920 -0.10836 1.88163 D65 -2.22227 -0.00058 0.00000 -0.16462 -0.16534 -2.38761 D66 -0.03891 0.00049 0.00000 -0.05331 -0.05266 -0.09157 D67 -1.63047 0.00199 0.00000 0.11013 0.11004 -1.52043 D68 1.52491 0.00221 0.00000 0.09583 0.09558 1.62049 D69 -0.18807 0.00299 0.00000 0.15139 0.15132 -0.03675 D70 2.96731 0.00321 0.00000 0.13709 0.13686 3.10417 D71 3.04583 0.00002 0.00000 0.08533 0.08516 3.13100 D72 -0.08197 0.00023 0.00000 0.07103 0.07071 -0.01127 D73 1.07199 0.00057 0.00000 0.04773 0.04851 1.12050 D74 -2.02680 -0.00045 0.00000 0.04519 0.04616 -1.98064 D75 -3.02955 -0.00021 0.00000 0.01552 0.01496 -3.01459 D76 0.15485 -0.00124 0.00000 0.01297 0.01261 0.16746 D77 -0.73610 0.00049 0.00000 0.11705 0.11784 -0.61826 D78 2.44830 -0.00054 0.00000 0.11451 0.11549 2.56379 D79 -0.04951 0.00054 0.00000 0.01650 0.01647 -0.03304 D80 2.86291 0.00194 0.00000 0.04452 0.04417 2.90708 D81 -2.93597 -0.00065 0.00000 -0.00961 -0.00906 -2.94503 D82 -0.02355 0.00075 0.00000 0.01842 0.01864 -0.00491 D83 0.18609 -0.00113 0.00000 -0.06273 -0.06279 0.12330 D84 -2.94431 -0.00094 0.00000 -0.07413 -0.07454 -3.01885 D85 -0.21188 0.00134 0.00000 0.03167 0.03254 -0.17934 D86 2.97042 0.00039 0.00000 0.02889 0.02996 3.00037 Item Value Threshold Converged? Maximum Force 0.008756 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.413410 0.001800 NO RMS Displacement 0.063344 0.001200 NO Predicted change in Energy=-8.997829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916532 0.723591 1.586112 2 6 0 -1.647961 1.462461 0.500694 3 6 0 -1.334729 -1.252756 0.038852 4 6 0 -1.131691 -0.805402 1.492344 5 1 0 -1.262634 1.090789 2.547764 6 1 0 -2.032384 -1.080190 2.030597 7 6 0 0.412709 0.530768 -1.357890 8 1 0 -0.138936 1.063815 -2.092880 9 6 0 0.261382 -0.797882 -0.967503 10 1 0 0.140722 -1.607200 -1.659057 11 1 0 -1.336171 -2.318912 -0.101159 12 1 0 -1.584536 2.533685 0.487254 13 6 0 -2.295320 -0.541421 -0.654546 14 1 0 -2.781776 -0.981695 -1.505081 15 6 0 -2.438510 0.826173 -0.436035 16 6 0 1.445435 1.168250 -0.583665 17 6 0 1.367033 -1.039210 0.041024 18 8 0 1.918166 2.266095 -0.571431 19 8 0 1.695873 -2.066892 0.551637 20 8 0 1.932508 0.172155 0.333348 21 1 0 -3.024563 1.407199 -1.120925 22 1 0 0.136457 0.957204 1.536004 23 1 0 -0.308410 -1.332568 1.946777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503013 0.000000 3 C 2.544573 2.771970 0.000000 4 C 1.546902 2.528459 1.534271 0.000000 5 H 1.086000 2.115919 3.433954 2.174074 0.000000 6 H 2.167100 2.992233 2.117440 1.084654 2.360747 7 C 3.235925 2.927242 2.861012 3.506331 4.286553 8 H 3.775631 3.026995 3.367596 4.163335 4.774830 9 C 3.197392 3.303081 1.940936 2.826934 4.271629 10 H 4.132977 4.157731 2.277165 3.491882 5.190944 11 H 3.504255 3.841643 1.075311 2.207210 4.318363 12 H 2.220396 1.073185 3.821074 3.516359 2.535995 13 C 2.919222 2.401914 1.381859 2.456187 3.739698 14 H 3.992820 3.358954 2.133342 3.426137 4.798806 15 C 2.532986 1.381047 2.401208 2.844021 3.218037 16 C 3.237984 3.291123 3.738731 3.853141 4.140711 17 C 3.272527 3.944597 2.710189 2.899072 4.211389 18 O 3.881987 3.809533 4.830744 4.795299 4.607409 19 O 3.960000 4.862114 3.179672 3.235955 4.765316 20 O 3.160780 3.809548 3.576582 3.418802 3.994554 21 H 3.498452 2.127848 3.357973 3.912511 4.082130 22 H 1.079755 2.123981 3.047913 2.171839 1.731750 23 H 2.174324 3.420196 2.167921 1.078057 2.672899 6 7 8 9 10 6 H 0.000000 7 C 4.478339 0.000000 8 H 5.018463 1.062385 0.000000 9 C 3.785455 1.393059 2.211931 0.000000 10 H 4.314357 2.176140 2.720428 1.071355 0.000000 11 H 2.561938 3.571922 4.104042 2.369865 2.261591 12 H 3.955069 3.377162 3.302631 4.077140 4.972937 13 C 2.751255 2.996281 3.048865 2.588520 2.842398 14 H 3.615565 3.537506 3.393261 3.095737 2.992651 15 C 3.143793 3.011068 2.844231 3.195220 3.750937 16 C 4.897456 1.439559 2.190632 2.327013 3.249903 17 C 3.939050 2.309226 3.353237 1.515859 2.171802 18 O 5.794396 2.428225 2.827004 3.505676 4.398255 19 O 4.130473 3.469963 4.490136 2.444574 2.741712 20 O 4.491035 2.301886 3.312480 2.329345 3.216563 21 H 4.135652 3.555155 3.064222 3.960222 4.404000 22 H 3.016533 2.938160 3.640880 3.059981 4.096901 23 H 1.744365 3.861717 4.700021 3.017214 3.644061 11 12 13 14 15 11 H 0.000000 12 H 4.894447 0.000000 13 C 2.094201 3.356367 0.000000 14 H 2.418454 4.214343 1.074194 0.000000 15 C 3.349456 2.120691 1.392323 2.128164 0.000000 16 C 4.486696 3.491705 4.113544 4.831210 3.901774 17 C 2.994188 4.655799 3.760909 4.427907 4.264903 18 O 5.642176 3.668970 5.063844 5.788721 4.590461 19 O 3.111744 5.650712 4.439771 5.045502 5.141833 20 O 4.132611 4.239117 4.399961 5.189959 4.486144 21 H 4.215981 2.434931 2.132235 2.431735 1.072438 22 H 3.947388 2.558707 3.599711 4.639355 3.246006 23 H 2.494636 4.325115 3.367582 4.260983 3.856849 16 17 18 19 20 16 C 0.000000 17 C 2.295488 0.000000 18 O 1.195361 3.406449 0.000000 19 O 3.437700 1.193731 4.481682 0.000000 20 O 1.438875 1.368438 2.281100 2.262074 0.000000 21 H 4.508506 5.159570 5.046802 6.095022 5.311572 22 H 2.500192 2.781179 3.054336 3.542022 2.299670 23 H 3.966510 2.554420 4.924367 2.550058 3.144687 21 22 23 21 H 0.000000 22 H 4.153771 0.000000 23 H 4.928956 2.368480 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 -0.978465 0.358220 1.593862 2 6 0 -1.561920 1.374949 0.653175 3 6 0 -1.329803 -1.176498 -0.405151 4 6 0 -1.253633 -1.089935 1.124781 5 1 0 -1.402251 0.517538 2.580989 6 1 0 -2.215686 -1.418662 1.502759 7 6 0 0.630041 0.756183 -1.185624 8 1 0 0.180458 1.480288 -1.819823 9 6 0 0.378845 -0.613043 -1.133347 10 1 0 0.291087 -1.231668 -2.003636 11 1 0 -1.366491 -2.179321 -0.791537 12 1 0 -1.447948 2.413693 0.897606 13 6 0 -2.181748 -0.260849 -0.992781 14 1 0 -2.599964 -0.459620 -1.962047 15 6 0 -2.282752 1.026500 -0.472114 16 6 0 1.607973 1.126532 -0.196270 17 6 0 1.364988 -1.154700 -0.117493 18 8 0 2.127378 2.157194 0.114926 19 8 0 1.592831 -2.292228 0.163772 20 8 0 1.953624 -0.084511 0.499618 21 1 0 -2.769354 1.788035 -1.049528 22 1 0 0.083897 0.524421 1.692014 23 1 0 -0.505571 -1.762493 1.512433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1861526 0.8532854 0.6713763 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.5066452290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.44D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 0.037460 -0.003647 -0.025041 Ang= 5.18 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.584150467 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0020 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 0.002444805 0.000219918 0.001384448 2 6 -0.009167448 -0.013574563 -0.026851934 3 6 -0.017097124 -0.007235227 0.013378443 4 6 0.002770939 0.002263781 -0.001303176 5 1 -0.000951074 -0.000907796 -0.000171048 6 1 -0.000017166 0.000469436 -0.000148898 7 6 -0.010144942 0.001873482 0.015062148 8 1 0.004314991 -0.002410656 -0.004324721 9 6 0.018913485 0.002411583 -0.013800555 10 1 -0.005201770 0.002029928 -0.001341933 11 1 0.004004687 -0.000282973 -0.000250119 12 1 -0.001106899 0.000067167 0.002680586 13 6 -0.001198704 -0.006132201 -0.004919622 14 1 -0.000718648 -0.000661510 0.000927035 15 6 0.013580173 0.019802626 0.015116878 16 6 0.003259040 0.000772278 0.002843001 17 6 -0.002532793 -0.001078500 0.003043242 18 8 -0.001735873 -0.001668343 -0.000060265 19 8 -0.000014292 0.000898168 -0.000779804 20 8 0.001082082 0.002353478 -0.004514675 21 1 -0.000750186 0.000829060 0.001686651 22 1 -0.000526048 0.000445397 0.002095296 23 1 0.000792765 -0.000484531 0.000249020 ------------------------------------------------------------------- Cartesian Forces: Max 0.026851934 RMS 0.007097557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021530586 RMS 0.002429948 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02737 -0.00300 0.00480 0.01076 0.01457 Eigenvalues --- 0.01550 0.01709 0.02137 0.02368 0.02590 Eigenvalues --- 0.02875 0.03309 0.03601 0.03909 0.04064 Eigenvalues --- 0.04093 0.04539 0.04686 0.04822 0.04855 Eigenvalues --- 0.05227 0.05519 0.06015 0.06569 0.07116 Eigenvalues --- 0.07990 0.08270 0.08810 0.09157 0.10390 Eigenvalues --- 0.11895 0.12355 0.12586 0.13256 0.13813 Eigenvalues --- 0.16561 0.17697 0.20006 0.20242 0.22746 Eigenvalues --- 0.23220 0.24405 0.24980 0.25576 0.25904 Eigenvalues --- 0.27245 0.30063 0.33028 0.36927 0.37502 Eigenvalues --- 0.37580 0.37941 0.38149 0.38190 0.38340 Eigenvalues --- 0.38428 0.38479 0.40193 0.40282 0.40478 Eigenvalues --- 0.62169 1.03401 1.04775 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D78 D28 1 -0.57001 -0.44368 0.20888 -0.15932 -0.15627 D77 D40 D59 D64 D41 1 -0.14118 -0.13774 0.13755 0.12662 -0.12645 RFO step: Lambda0=2.054920641D-03 Lambda=-1.69379773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.03192586 RMS(Int)= 0.00470785 Iteration 2 RMS(Cart)= 0.00790787 RMS(Int)= 0.00043467 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00043459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84028 0.00343 0.00000 0.01480 0.01471 2.85499 R2 2.92322 -0.00105 0.00000 -0.00185 -0.00200 2.92122 R3 2.05224 -0.00016 0.00000 -0.00048 -0.00048 2.05176 R4 2.04044 -0.00051 0.00000 -0.00265 -0.00265 2.03779 R5 5.53169 -0.00322 0.00000 -0.26254 -0.26248 5.26920 R6 2.02803 -0.00003 0.00000 0.00043 0.00043 2.02845 R7 2.60980 -0.02153 0.00000 -0.06067 -0.05989 2.54991 R8 2.89935 -0.00144 0.00000 -0.00471 -0.00454 2.89481 R9 3.66784 0.01183 0.00000 0.06174 0.06136 3.72920 R10 2.03204 0.00031 0.00000 -0.00026 -0.00026 2.03178 R11 2.61133 0.00191 0.00000 0.02375 0.02343 2.63476 R12 2.04970 -0.00018 0.00000 -0.00026 -0.00026 2.04944 R13 2.03723 0.00095 0.00000 0.00133 0.00133 2.03857 R14 2.00762 -0.00046 0.00000 -0.00040 -0.00040 2.00722 R15 2.63250 -0.00335 0.00000 -0.00057 -0.00074 2.63176 R16 2.72037 0.00095 0.00000 0.01532 0.01556 2.73593 R17 2.02457 -0.00008 0.00000 -0.00275 -0.00275 2.02181 R18 2.86456 -0.00027 0.00000 -0.00560 -0.00571 2.85885 R19 2.02993 -0.00014 0.00000 -0.00122 -0.00122 2.02871 R20 2.63111 0.00889 0.00000 -0.00348 -0.00299 2.62812 R21 2.02661 -0.00022 0.00000 0.00062 0.00062 2.02724 R22 2.25890 -0.00222 0.00000 -0.00379 -0.00379 2.25512 R23 2.71908 -0.00334 0.00000 -0.02228 -0.02237 2.69671 R24 2.25582 -0.00111 0.00000 -0.00292 -0.00292 2.25291 R25 2.58597 0.00095 0.00000 0.01090 0.01063 2.59661 A1 1.95459 -0.00010 0.00000 -0.00630 -0.00596 1.94863 A2 1.89459 0.00061 0.00000 0.01117 0.01085 1.90544 A3 1.91209 0.00007 0.00000 -0.00624 -0.00611 1.90598 A4 1.92149 -0.00107 0.00000 -0.00518 -0.00499 1.91651 A5 1.92483 0.00073 0.00000 0.00911 0.00873 1.93356 A6 1.85327 -0.00025 0.00000 -0.00233 -0.00226 1.85101 A7 1.53026 -0.00057 0.00000 0.02056 0.02018 1.55044 A8 2.06119 -0.00157 0.00000 -0.03284 -0.03325 2.02795 A9 2.14349 0.00251 0.00000 0.01718 0.01569 2.15918 A10 1.84226 -0.00029 0.00000 -0.00785 -0.00814 1.83412 A11 1.39557 0.00325 0.00000 0.05526 0.05520 1.45078 A12 2.07741 -0.00104 0.00000 0.01240 0.01184 2.08926 A13 1.89024 -0.00140 0.00000 -0.01640 -0.01603 1.87420 A14 1.99612 0.00038 0.00000 0.01221 0.01184 2.00797 A15 2.00123 0.00005 0.00000 -0.00158 -0.00187 1.99936 A16 1.73752 0.00033 0.00000 0.00328 0.00350 1.74102 A17 1.76281 -0.00133 0.00000 -0.01462 -0.01543 1.74738 A18 2.03099 0.00138 0.00000 0.00986 0.01021 2.04120 A19 1.94339 -0.00054 0.00000 -0.00665 -0.00639 1.93700 A20 1.91328 -0.00008 0.00000 0.00421 0.00407 1.91735 A21 1.93004 0.00020 0.00000 0.00061 0.00054 1.93058 A22 1.86122 -0.00065 0.00000 -0.01053 -0.01039 1.85083 A23 1.93673 0.00098 0.00000 0.01373 0.01346 1.95018 A24 1.87663 0.00007 0.00000 -0.00161 -0.00154 1.87509 A25 1.48472 -0.00027 0.00000 0.03535 0.03517 1.51989 A26 1.61998 0.00146 0.00000 0.03676 0.03635 1.65633 A27 1.59339 0.00109 0.00000 0.01496 0.01564 1.60903 A28 2.23447 -0.00024 0.00000 0.00025 -0.00220 2.23227 A29 2.12046 -0.00020 0.00000 0.00482 0.00336 2.12382 A30 1.92791 0.00050 0.00000 -0.00255 -0.00323 1.92467 A31 2.04671 -0.00101 0.00000 -0.01666 -0.01730 2.02941 A32 1.63587 0.00054 0.00000 -0.00493 -0.00416 1.63171 A33 1.79009 -0.00110 0.00000 -0.01259 -0.01297 1.77712 A34 2.15535 -0.00016 0.00000 0.01443 0.01384 2.16920 A35 1.83284 0.00012 0.00000 0.00048 0.00096 1.83379 A36 1.97288 0.00139 0.00000 0.01338 0.01302 1.98591 A37 2.09569 0.00134 0.00000 0.00244 0.00264 2.09834 A38 2.09251 -0.00307 0.00000 -0.00806 -0.00851 2.08400 A39 2.07177 0.00169 0.00000 0.00371 0.00392 2.07568 A40 2.09454 0.00229 0.00000 -0.00414 -0.00349 2.09105 A41 2.09020 -0.00241 0.00000 0.00116 0.00079 2.09099 A42 2.08074 0.00037 0.00000 0.00492 0.00465 2.08539 A43 2.34049 -0.00069 0.00000 -0.01078 -0.01095 2.32954 A44 1.85359 -0.00011 0.00000 0.00164 0.00198 1.85558 A45 2.08910 0.00080 0.00000 0.00914 0.00896 2.09806 A46 2.24282 0.00027 0.00000 0.00680 0.00688 2.24970 A47 1.87821 -0.00043 0.00000 0.00139 0.00118 1.87939 A48 2.16142 0.00020 0.00000 -0.00774 -0.00768 2.15374 A49 1.91430 0.00021 0.00000 0.00308 0.00293 1.91723 D1 -1.30877 -0.00195 0.00000 -0.02593 -0.02615 -1.33492 D2 3.11715 -0.00113 0.00000 -0.02441 -0.02361 3.09354 D3 0.02610 0.00108 0.00000 0.05117 0.05157 0.07767 D4 2.84933 -0.00096 0.00000 -0.02298 -0.02341 2.82592 D5 0.99207 -0.00014 0.00000 -0.02146 -0.02087 0.97120 D6 -2.09899 0.00208 0.00000 0.05412 0.05431 -2.04467 D7 0.83270 -0.00104 0.00000 -0.02301 -0.02337 0.80933 D8 -1.02457 -0.00022 0.00000 -0.02149 -0.02083 -1.04540 D9 2.16757 0.00200 0.00000 0.05409 0.05435 2.22191 D10 0.53827 -0.00126 0.00000 -0.02824 -0.02787 0.51040 D11 -1.51702 -0.00008 0.00000 -0.01385 -0.01374 -1.53076 D12 2.70002 -0.00024 0.00000 -0.01484 -0.01470 2.68532 D13 2.64785 -0.00129 0.00000 -0.02184 -0.02151 2.62634 D14 0.59256 -0.00011 0.00000 -0.00745 -0.00739 0.58517 D15 -1.47359 -0.00027 0.00000 -0.00845 -0.00835 -1.48193 D16 -1.59595 -0.00180 0.00000 -0.02236 -0.02208 -1.61803 D17 2.63194 -0.00062 0.00000 -0.00797 -0.00795 2.62399 D18 0.56580 -0.00078 0.00000 -0.00896 -0.00891 0.55689 D19 3.13800 0.00103 0.00000 0.03076 0.03162 -3.11357 D20 0.90506 0.00138 0.00000 0.03329 0.03395 0.93901 D21 -1.02458 0.00075 0.00000 0.03336 0.03379 -0.99079 D22 -1.07602 -0.00080 0.00000 0.00173 0.00198 -1.07404 D23 2.97423 -0.00045 0.00000 0.00426 0.00431 2.97854 D24 1.04459 -0.00109 0.00000 0.00434 0.00416 1.04874 D25 0.97528 -0.00115 0.00000 0.02730 0.02721 1.00249 D26 -1.25766 -0.00080 0.00000 0.02983 0.02954 -1.22812 D27 3.09588 -0.00143 0.00000 0.02990 0.02938 3.12527 D28 -0.32109 0.00014 0.00000 -0.03868 -0.03881 -0.35990 D29 3.02307 -0.00131 0.00000 -0.05017 -0.05069 2.97239 D30 1.08586 0.00093 0.00000 0.01931 0.01974 1.10559 D31 -1.85317 -0.00051 0.00000 0.00781 0.00786 -1.84531 D32 2.87149 0.00238 0.00000 0.03882 0.04010 2.91160 D33 -0.06753 0.00094 0.00000 0.02733 0.02823 -0.03930 D34 1.06438 -0.00033 0.00000 -0.02994 -0.03027 1.03411 D35 -3.13231 -0.00114 0.00000 -0.03511 -0.03524 3.11564 D36 -1.09357 -0.00091 0.00000 -0.03589 -0.03609 -1.12967 D37 2.98393 -0.00058 0.00000 -0.02954 -0.02971 2.95421 D38 -1.21276 -0.00139 0.00000 -0.03470 -0.03468 -1.24745 D39 0.82598 -0.00116 0.00000 -0.03548 -0.03554 0.79044 D40 -0.88871 0.00215 0.00000 -0.00086 -0.00066 -0.88937 D41 1.19778 0.00135 0.00000 -0.00602 -0.00563 1.19215 D42 -3.04666 0.00158 0.00000 -0.00680 -0.00649 -3.05315 D43 -1.36692 0.00122 0.00000 0.05243 0.05164 -1.31528 D44 2.63032 0.00155 0.00000 0.04700 0.04661 2.67693 D45 0.63013 0.00015 0.00000 0.03664 0.03642 0.66655 D46 2.82604 0.00118 0.00000 0.04346 0.04289 2.86893 D47 0.54010 0.00151 0.00000 0.03803 0.03786 0.57796 D48 -1.46009 0.00011 0.00000 0.02767 0.02766 -1.43242 D49 0.74142 0.00001 0.00000 0.03637 0.03562 0.77704 D50 -1.54452 0.00034 0.00000 0.03094 0.03059 -1.51393 D51 2.73848 -0.00106 0.00000 0.02058 0.02040 2.75887 D52 -2.72897 -0.00063 0.00000 0.01117 0.01119 -2.71778 D53 0.64539 -0.00063 0.00000 0.02013 0.02005 0.66544 D54 1.52639 0.00181 0.00000 0.04019 0.04006 1.56645 D55 -1.38243 0.00182 0.00000 0.04916 0.04892 -1.33352 D56 -0.33347 0.00171 0.00000 0.04131 0.04139 -0.29208 D57 3.04089 0.00172 0.00000 0.05028 0.05025 3.09114 D58 0.26831 -0.00228 0.00000 -0.03982 -0.04042 0.22789 D59 2.28225 -0.00260 0.00000 -0.05069 -0.05147 2.23079 D60 -1.70489 -0.00049 0.00000 -0.01608 -0.01653 -1.72142 D61 -1.23166 -0.00308 0.00000 -0.11339 -0.11328 -1.34494 D62 0.78229 -0.00340 0.00000 -0.12425 -0.12433 0.65796 D63 3.07833 -0.00128 0.00000 -0.08965 -0.08939 2.98894 D64 1.88163 -0.00053 0.00000 -0.01019 -0.01031 1.87132 D65 -2.38761 -0.00085 0.00000 -0.02105 -0.02135 -2.40896 D66 -0.09157 0.00126 0.00000 0.01356 0.01358 -0.07799 D67 -1.52043 0.00088 0.00000 0.04041 0.04019 -1.48024 D68 1.62049 0.00142 0.00000 0.04180 0.04157 1.66206 D69 -0.03675 0.00124 0.00000 0.09091 0.09106 0.05432 D70 3.10417 0.00178 0.00000 0.09229 0.09244 -3.08657 D71 3.13100 -0.00111 0.00000 -0.00436 -0.00432 3.12668 D72 -0.01127 -0.00057 0.00000 -0.00297 -0.00294 -0.01420 D73 1.12050 0.00103 0.00000 0.01590 0.01631 1.13681 D74 -1.98064 -0.00008 0.00000 0.00372 0.00419 -1.97644 D75 -3.01459 -0.00056 0.00000 -0.00849 -0.00856 -3.02315 D76 0.16746 -0.00167 0.00000 -0.02067 -0.02068 0.14678 D77 -0.61826 0.00053 0.00000 0.02338 0.02337 -0.59489 D78 2.56379 -0.00058 0.00000 0.01119 0.01126 2.57504 D79 -0.03304 -0.00012 0.00000 0.00084 0.00075 -0.03229 D80 2.90708 0.00100 0.00000 0.01185 0.01214 2.91923 D81 -2.94503 -0.00007 0.00000 0.00983 0.00963 -2.93540 D82 -0.00491 0.00104 0.00000 0.02083 0.02103 0.01611 D83 0.12330 -0.00052 0.00000 -0.01102 -0.01105 0.11224 D84 -3.01885 -0.00008 0.00000 -0.00988 -0.00990 -3.02875 D85 -0.17934 0.00133 0.00000 0.01881 0.01895 -0.16038 D86 3.00037 0.00028 0.00000 0.00692 0.00726 3.00763 Item Value Threshold Converged? Maximum Force 0.021531 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.183564 0.001800 NO RMS Displacement 0.036110 0.001200 NO Predicted change in Energy=-6.808666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895367 0.724930 1.553990 2 6 0 -1.609497 1.435574 0.428154 3 6 0 -1.349058 -1.273859 0.060299 4 6 0 -1.125103 -0.802818 1.500641 5 1 0 -1.247405 1.116997 2.503303 6 1 0 -2.028408 -1.058668 2.043560 7 6 0 0.386011 0.562389 -1.312634 8 1 0 -0.122884 1.096065 -2.077114 9 6 0 0.256410 -0.782983 -0.976933 10 1 0 0.118313 -1.570860 -1.687468 11 1 0 -1.335754 -2.340123 -0.077195 12 1 0 -1.536597 2.506490 0.422088 13 6 0 -2.320466 -0.558612 -0.638798 14 1 0 -2.830705 -1.009391 -1.468830 15 6 0 -2.422906 0.815733 -0.452144 16 6 0 1.426811 1.179790 -0.517867 17 6 0 1.362683 -1.047820 0.020410 18 8 0 1.881703 2.282185 -0.474294 19 8 0 1.707450 -2.084168 0.498350 20 8 0 1.929732 0.160847 0.345421 21 1 0 -3.019020 1.397423 -1.128249 22 1 0 0.157047 0.955472 1.507953 23 1 0 -0.306854 -1.326535 1.969594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510796 0.000000 3 C 2.536160 2.746667 0.000000 4 C 1.545845 2.528886 1.531869 0.000000 5 H 1.085745 2.130456 3.419766 2.169327 0.000000 6 H 2.169027 3.001044 2.107403 1.084518 2.356873 7 C 3.144183 2.788342 2.875277 3.473007 4.187722 8 H 3.730870 2.932858 3.418857 4.172593 4.716482 9 C 3.163220 3.221471 1.973407 2.836784 4.240687 10 H 4.099420 4.061999 2.301320 3.507137 5.162589 11 H 3.499892 3.819188 1.075174 2.212972 4.314910 12 H 2.205977 1.073411 3.802250 3.504871 2.519083 13 C 2.913195 2.370790 1.394255 2.462869 3.719129 14 H 3.986332 3.326824 2.145567 3.430672 4.775584 15 C 2.523132 1.349357 2.404609 2.849100 3.194876 16 C 3.145156 3.190541 3.749683 3.810168 4.035201 17 C 3.254735 3.894530 2.721438 2.905200 4.202827 18 O 3.775062 3.704003 4.834155 4.739039 4.473819 19 O 3.972413 4.836906 3.192292 3.266467 4.795672 20 O 3.124102 3.762701 3.590284 3.405173 3.957888 21 H 3.486625 2.100143 3.367071 3.916509 4.050361 22 H 1.078352 2.125357 3.055155 2.176130 1.728958 23 H 2.174300 3.420842 2.175861 1.078762 2.672139 6 7 8 9 10 6 H 0.000000 7 C 4.440865 0.000000 8 H 5.025321 1.062174 0.000000 9 C 3.797337 1.392666 2.210223 0.000000 10 H 4.334895 2.182410 2.706010 1.069898 0.000000 11 H 2.572838 3.593795 4.156696 2.401915 2.301967 12 H 3.947328 3.238088 3.199046 3.999096 4.879932 13 C 2.744156 3.005947 3.104203 2.608632 2.841125 14 H 3.603192 3.583595 3.483569 3.134247 3.009943 15 C 3.146036 2.948668 2.830056 3.163863 3.698600 16 C 4.848726 1.447793 2.199958 2.330893 3.262854 17 C 3.948765 2.307308 3.347053 1.512836 2.176896 18 O 5.726242 2.428499 2.827416 3.505635 4.407640 19 O 4.170846 3.468448 4.482970 2.444394 2.750753 20 O 4.476356 2.300752 3.310067 2.332261 3.226870 21 H 4.132078 3.510771 3.062477 3.937703 4.355030 22 H 3.019908 2.857036 3.598727 3.034264 4.073643 23 H 1.743838 3.849821 4.720030 3.048727 3.689792 11 12 13 14 15 11 H 0.000000 12 H 4.876400 0.000000 13 C 2.111595 3.336882 0.000000 14 H 2.437699 4.196631 1.073545 0.000000 15 C 3.358856 2.099639 1.390740 2.128621 0.000000 16 C 4.496192 3.380153 4.132645 4.880911 3.867452 17 C 2.993515 4.604378 3.773521 4.450148 4.245801 18 O 5.645834 3.540986 5.074979 5.833555 4.547596 19 O 3.107709 5.621726 4.454720 5.061600 5.135437 20 O 4.134834 4.186091 4.421593 5.227115 4.473303 21 H 4.231707 2.414777 2.133920 2.438076 1.072769 22 H 3.949948 2.540313 3.610963 4.652804 3.243095 23 H 2.505063 4.312670 3.383496 4.277051 3.864169 16 17 18 19 20 16 C 0.000000 17 C 2.292620 0.000000 18 O 1.193356 3.406325 0.000000 19 O 3.429997 1.192186 4.476767 0.000000 20 O 1.427039 1.374065 2.274712 2.261170 0.000000 21 H 4.492810 5.147616 5.022702 6.091537 5.309517 22 H 2.401368 2.771195 2.943452 3.558435 2.263917 23 H 3.933793 2.581541 4.877010 2.606912 3.138879 21 22 23 21 H 0.000000 22 H 4.151178 0.000000 23 H 4.936843 2.373999 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 -0.917292 0.411734 1.570565 2 6 0 -1.501617 1.382103 0.570838 3 6 0 -1.352150 -1.207512 -0.332339 4 6 0 -1.220220 -1.054588 1.186157 5 1 0 -1.323526 0.625592 2.554476 6 1 0 -2.176007 -1.354432 1.601781 7 6 0 0.579233 0.749182 -1.173962 8 1 0 0.161215 1.459639 -1.843832 9 6 0 0.354237 -0.624611 -1.134091 10 1 0 0.233118 -1.240891 -2.000238 11 1 0 -1.382695 -2.222147 -0.686717 12 1 0 -1.373535 2.424663 0.791915 13 6 0 -2.226485 -0.302081 -0.932071 14 1 0 -2.691181 -0.539960 -1.870138 15 6 0 -2.272775 1.009495 -0.471871 16 6 0 1.583468 1.121589 -0.199833 17 6 0 1.362113 -1.159555 -0.140768 18 8 0 2.089457 2.159337 0.102083 19 8 0 1.613838 -2.291978 0.134116 20 8 0 1.962700 -0.082586 0.465439 21 1 0 -2.782218 1.754744 -1.051444 22 1 0 0.145883 0.576068 1.644706 23 1 0 -0.470098 -1.715986 1.590630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1944995 0.8660624 0.6751932 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.0753941890 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.26D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.008856 -0.008532 -0.000909 Ang= 1.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.588838409 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0019 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 0.001519824 -0.000138271 -0.000867185 2 6 0.009616843 0.005780987 0.002456025 3 6 -0.023011956 0.000067338 0.004156936 4 6 0.003244089 0.001908577 -0.001430077 5 1 -0.002175769 0.000184348 -0.001337909 6 1 0.000288051 0.001089645 0.000832627 7 6 -0.009026809 -0.001857748 0.012774280 8 1 0.003092368 -0.001352265 -0.002532008 9 6 0.017419973 0.006535309 -0.010139781 10 1 -0.004675864 0.002009849 -0.001404103 11 1 0.003235397 0.000005169 -0.000440631 12 1 -0.000292930 0.000362525 0.000094195 13 6 0.006838681 -0.015097152 -0.000137749 14 1 -0.000340849 -0.001163046 0.000703402 15 6 -0.004798774 0.004392251 -0.004131921 16 6 0.001262540 -0.001569703 -0.000888090 17 6 -0.001485140 -0.000689603 0.002036165 18 8 -0.000456983 0.001026191 0.000085307 19 8 -0.000181738 -0.000285888 0.000009467 20 8 0.000465567 0.000793966 -0.002941896 21 1 -0.000409483 -0.000108323 0.000436240 22 1 -0.001017315 -0.000842304 0.003613990 23 1 0.000890277 -0.001051851 -0.000947285 ------------------------------------------------------------------- Cartesian Forces: Max 0.023011956 RMS 0.005159550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010178892 RMS 0.001788693 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02862 -0.00462 0.00503 0.01098 0.01497 Eigenvalues --- 0.01548 0.01721 0.02174 0.02388 0.02659 Eigenvalues --- 0.02908 0.03410 0.03666 0.03980 0.04116 Eigenvalues --- 0.04173 0.04549 0.04718 0.04836 0.04900 Eigenvalues --- 0.05307 0.05524 0.06111 0.06568 0.07260 Eigenvalues --- 0.08015 0.08278 0.09012 0.09307 0.10493 Eigenvalues --- 0.11945 0.12336 0.12655 0.13371 0.13912 Eigenvalues --- 0.16710 0.17723 0.20243 0.20399 0.22764 Eigenvalues --- 0.23345 0.24891 0.25218 0.25617 0.26839 Eigenvalues --- 0.27796 0.31041 0.33052 0.36930 0.37503 Eigenvalues --- 0.37591 0.37946 0.38151 0.38191 0.38342 Eigenvalues --- 0.38429 0.38481 0.40200 0.40287 0.40529 Eigenvalues --- 0.62362 1.03406 1.04790 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D78 1 -0.60694 -0.41358 0.20218 -0.16398 -0.15566 D77 R7 D40 D64 D3 1 -0.13651 0.13377 -0.13350 0.13263 0.13170 RFO step: Lambda0=4.331277291D-04 Lambda=-1.55576373D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.03447484 RMS(Int)= 0.00204999 Iteration 2 RMS(Cart)= 0.00301255 RMS(Int)= 0.00041849 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00041848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85499 -0.00005 0.00000 -0.00021 -0.00048 2.85451 R2 2.92122 0.00068 0.00000 0.00128 0.00090 2.92212 R3 2.05176 -0.00040 0.00000 -0.00112 -0.00112 2.05064 R4 2.03779 -0.00133 0.00000 -0.00508 -0.00508 2.03271 R5 5.26920 -0.00202 0.00000 -0.22509 -0.22529 5.04391 R6 2.02845 0.00034 0.00000 -0.00124 -0.00124 2.02722 R7 2.54991 0.00802 0.00000 0.05274 0.05283 2.60275 R8 2.89481 0.00101 0.00000 -0.00373 -0.00374 2.89107 R9 3.72920 0.01018 0.00000 0.13230 0.13253 3.86173 R10 2.03178 0.00009 0.00000 -0.00094 -0.00094 2.03084 R11 2.63476 -0.00901 0.00000 -0.04979 -0.04955 2.58521 R12 2.04944 -0.00008 0.00000 0.00036 0.00036 2.04981 R13 2.03857 0.00077 0.00000 0.00129 0.00129 2.03985 R14 2.00722 -0.00034 0.00000 -0.00069 -0.00069 2.00653 R15 2.63176 -0.00438 0.00000 -0.03899 -0.03847 2.59328 R16 2.73593 -0.00079 0.00000 0.01045 0.01069 2.74663 R17 2.02181 0.00006 0.00000 -0.00382 -0.00382 2.01799 R18 2.85885 -0.00002 0.00000 -0.01194 -0.01193 2.84692 R19 2.02871 0.00011 0.00000 0.00026 0.00026 2.02897 R20 2.62812 0.00871 0.00000 0.01066 0.01100 2.63912 R21 2.02724 -0.00011 0.00000 -0.00004 -0.00004 2.02720 R22 2.25512 0.00078 0.00000 -0.00201 -0.00201 2.25311 R23 2.69671 -0.00174 0.00000 -0.01721 -0.01747 2.67924 R24 2.25291 0.00020 0.00000 -0.00202 -0.00202 2.25088 R25 2.59661 -0.00010 0.00000 0.01229 0.01188 2.60848 A1 1.94863 -0.00009 0.00000 0.00651 0.00647 1.95510 A2 1.90544 -0.00030 0.00000 -0.00788 -0.00784 1.89760 A3 1.90598 0.00096 0.00000 0.01424 0.01429 1.92026 A4 1.91651 0.00031 0.00000 0.00006 0.00012 1.91663 A5 1.93356 -0.00069 0.00000 -0.01057 -0.01068 1.92287 A6 1.85101 -0.00019 0.00000 -0.00283 -0.00283 1.84818 A7 1.55044 0.00017 0.00000 0.02995 0.03072 1.58117 A8 2.02795 0.00099 0.00000 0.00919 0.00864 2.03659 A9 2.15918 -0.00163 0.00000 -0.02494 -0.02587 2.13331 A10 1.83412 0.00011 0.00000 -0.00601 -0.00617 1.82795 A11 1.45078 -0.00026 0.00000 0.02250 0.02279 1.47357 A12 2.08926 0.00060 0.00000 0.00912 0.00893 2.09818 A13 1.87420 -0.00298 0.00000 -0.02543 -0.02516 1.84905 A14 2.00797 0.00052 0.00000 0.00615 0.00510 2.01307 A15 1.99936 0.00246 0.00000 0.01936 0.01843 2.01779 A16 1.74102 0.00094 0.00000 -0.01030 -0.01000 1.73102 A17 1.74738 -0.00022 0.00000 -0.03033 -0.03011 1.71727 A18 2.04120 -0.00149 0.00000 0.02088 0.02030 2.06150 A19 1.93700 0.00193 0.00000 0.01109 0.01119 1.94818 A20 1.91735 -0.00034 0.00000 -0.01005 -0.00999 1.90736 A21 1.93058 -0.00095 0.00000 0.00430 0.00415 1.93473 A22 1.85083 -0.00124 0.00000 -0.00784 -0.00785 1.84298 A23 1.95018 0.00001 0.00000 0.00039 0.00028 1.95046 A24 1.87509 0.00053 0.00000 0.00093 0.00095 1.87604 A25 1.51989 0.00016 0.00000 0.02673 0.02686 1.54675 A26 1.65633 0.00227 0.00000 0.05461 0.05430 1.71063 A27 1.60903 -0.00043 0.00000 0.01268 0.01286 1.62189 A28 2.23227 -0.00048 0.00000 -0.00171 -0.00472 2.22755 A29 2.12382 -0.00065 0.00000 -0.00615 -0.00764 2.11617 A30 1.92467 0.00097 0.00000 0.00069 -0.00012 1.92455 A31 2.02941 -0.00074 0.00000 -0.02684 -0.02691 2.00250 A32 1.63171 -0.00080 0.00000 -0.02455 -0.02394 1.60777 A33 1.77712 0.00004 0.00000 -0.01790 -0.01802 1.75910 A34 2.16920 0.00026 0.00000 0.01743 0.01583 2.18503 A35 1.83379 0.00017 0.00000 0.01398 0.01386 1.84766 A36 1.98591 0.00089 0.00000 0.02472 0.02366 2.00957 A37 2.09834 -0.00049 0.00000 0.00281 0.00280 2.10114 A38 2.08400 -0.00057 0.00000 -0.00336 -0.00327 2.08073 A39 2.07568 0.00110 0.00000 0.00029 0.00020 2.07588 A40 2.09105 -0.00096 0.00000 0.00287 0.00281 2.09386 A41 2.09099 0.00043 0.00000 -0.00311 -0.00310 2.08789 A42 2.08539 0.00055 0.00000 -0.00058 -0.00057 2.08483 A43 2.32954 -0.00048 0.00000 -0.00756 -0.00777 2.32178 A44 1.85558 -0.00022 0.00000 -0.00230 -0.00191 1.85367 A45 2.09806 0.00070 0.00000 0.00987 0.00966 2.10773 A46 2.24970 -0.00004 0.00000 0.01075 0.01074 2.26044 A47 1.87939 -0.00048 0.00000 -0.00680 -0.00680 1.87259 A48 2.15374 0.00054 0.00000 -0.00376 -0.00377 2.14997 A49 1.91723 -0.00022 0.00000 0.00020 -0.00010 1.91713 D1 -1.33492 0.00049 0.00000 0.00358 0.00416 -1.33076 D2 3.09354 0.00015 0.00000 -0.00597 -0.00602 3.08752 D3 0.07767 0.00049 0.00000 0.05428 0.05393 0.13160 D4 2.82592 0.00036 0.00000 0.00461 0.00515 2.83107 D5 0.97120 0.00003 0.00000 -0.00494 -0.00503 0.96617 D6 -2.04467 0.00037 0.00000 0.05532 0.05492 -1.98975 D7 0.80933 0.00022 0.00000 0.00448 0.00505 0.81438 D8 -1.04540 -0.00012 0.00000 -0.00507 -0.00512 -1.05052 D9 2.22191 0.00022 0.00000 0.05519 0.05482 2.27674 D10 0.51040 -0.00167 0.00000 -0.05140 -0.05146 0.45894 D11 -1.53076 -0.00109 0.00000 -0.04226 -0.04232 -1.57309 D12 2.68532 -0.00095 0.00000 -0.03977 -0.03980 2.64551 D13 2.62634 -0.00190 0.00000 -0.05700 -0.05701 2.56933 D14 0.58517 -0.00132 0.00000 -0.04786 -0.04787 0.53730 D15 -1.48193 -0.00118 0.00000 -0.04537 -0.04535 -1.52729 D16 -1.61803 -0.00235 0.00000 -0.06672 -0.06669 -1.68472 D17 2.62399 -0.00177 0.00000 -0.05758 -0.05755 2.56644 D18 0.55689 -0.00163 0.00000 -0.05510 -0.05503 0.50185 D19 -3.11357 -0.00107 0.00000 0.00873 0.00949 -3.10408 D20 0.93901 -0.00060 0.00000 0.00849 0.00899 0.94800 D21 -0.99079 -0.00170 0.00000 0.00247 0.00241 -0.98838 D22 -1.07404 0.00002 0.00000 0.02636 0.02682 -1.04721 D23 2.97854 0.00049 0.00000 0.02613 0.02632 3.00487 D24 1.04874 -0.00061 0.00000 0.02010 0.01975 1.06849 D25 1.00249 0.00059 0.00000 0.04117 0.04148 1.04396 D26 -1.22812 0.00106 0.00000 0.04093 0.04098 -1.18714 D27 3.12527 -0.00004 0.00000 0.03491 0.03440 -3.12352 D28 -0.35990 0.00008 0.00000 -0.03907 -0.03901 -0.39891 D29 2.97239 -0.00016 0.00000 -0.03413 -0.03388 2.93851 D30 1.10559 0.00042 0.00000 0.01755 0.01710 1.12269 D31 -1.84531 0.00019 0.00000 0.02250 0.02223 -1.82308 D32 2.91160 0.00041 0.00000 0.02329 0.02314 2.93474 D33 -0.03930 0.00018 0.00000 0.02824 0.02827 -0.01103 D34 1.03411 -0.00093 0.00000 -0.02360 -0.02380 1.01031 D35 3.11564 -0.00104 0.00000 -0.03435 -0.03450 3.08113 D36 -1.12967 -0.00114 0.00000 -0.03768 -0.03784 -1.16751 D37 2.95421 -0.00136 0.00000 -0.04855 -0.04858 2.90563 D38 -1.24745 -0.00147 0.00000 -0.05929 -0.05928 -1.30673 D39 0.79044 -0.00156 0.00000 -0.06262 -0.06262 0.72782 D40 -0.88937 -0.00010 0.00000 0.01865 0.01867 -0.87070 D41 1.19215 -0.00021 0.00000 0.00790 0.00797 1.20013 D42 -3.05315 -0.00030 0.00000 0.00457 0.00463 -3.04852 D43 -1.31528 0.00090 0.00000 0.05027 0.04964 -1.26564 D44 2.67693 0.00153 0.00000 0.06011 0.05957 2.73650 D45 0.66655 0.00080 0.00000 0.04387 0.04375 0.71030 D46 2.86893 0.00103 0.00000 0.05788 0.05762 2.92655 D47 0.57796 0.00165 0.00000 0.06772 0.06755 0.64550 D48 -1.43242 0.00093 0.00000 0.05148 0.05173 -1.38069 D49 0.77704 0.00239 0.00000 0.04802 0.04774 0.82479 D50 -1.51393 0.00301 0.00000 0.05786 0.05767 -1.45626 D51 2.75887 0.00229 0.00000 0.04162 0.04186 2.80073 D52 -2.71778 -0.00076 0.00000 -0.00720 -0.00733 -2.72511 D53 0.66544 -0.00108 0.00000 -0.00599 -0.00605 0.65939 D54 1.56645 0.00187 0.00000 0.03246 0.03252 1.59897 D55 -1.33352 0.00155 0.00000 0.03366 0.03381 -1.29971 D56 -0.29208 0.00140 0.00000 0.05517 0.05551 -0.23657 D57 3.09114 0.00109 0.00000 0.05638 0.05680 -3.13525 D58 0.22789 0.00093 0.00000 -0.02555 -0.02584 0.20204 D59 2.23079 -0.00075 0.00000 -0.07328 -0.07388 2.15691 D60 -1.72142 0.00113 0.00000 0.00035 0.00025 -1.72117 D61 -1.34494 -0.00100 0.00000 -0.10187 -0.10174 -1.44668 D62 0.65796 -0.00268 0.00000 -0.14960 -0.14978 0.50819 D63 2.98894 -0.00080 0.00000 -0.07598 -0.07565 2.91329 D64 1.87132 0.00143 0.00000 0.00869 0.00868 1.88000 D65 -2.40896 -0.00024 0.00000 -0.03904 -0.03936 -2.44832 D66 -0.07799 0.00164 0.00000 0.03459 0.03477 -0.04322 D67 -1.48024 0.00118 0.00000 0.04911 0.04899 -1.43126 D68 1.66206 0.00120 0.00000 0.04325 0.04315 1.70521 D69 0.05432 0.00109 0.00000 0.08824 0.08809 0.14241 D70 -3.08657 0.00111 0.00000 0.08238 0.08225 -3.00431 D71 3.12668 -0.00117 0.00000 -0.01408 -0.01400 3.11268 D72 -0.01420 -0.00115 0.00000 -0.01994 -0.01983 -0.03404 D73 1.13681 0.00003 0.00000 0.00057 0.00057 1.13738 D74 -1.97644 -0.00090 0.00000 -0.00688 -0.00681 -1.98325 D75 -3.02315 -0.00071 0.00000 -0.03156 -0.03176 -3.05492 D76 0.14678 -0.00163 0.00000 -0.03901 -0.03914 0.10764 D77 -0.59489 0.00065 0.00000 0.02987 0.03010 -0.56479 D78 2.57504 -0.00027 0.00000 0.02242 0.02272 2.59777 D79 -0.03229 0.00042 0.00000 0.01595 0.01612 -0.01617 D80 2.91923 0.00064 0.00000 0.01074 0.01072 2.92995 D81 -2.93540 0.00033 0.00000 0.01678 0.01701 -2.91838 D82 0.01611 0.00055 0.00000 0.01158 0.01162 0.02773 D83 0.11224 0.00007 0.00000 -0.00668 -0.00684 0.10540 D84 -3.02875 0.00009 0.00000 -0.01159 -0.01180 -3.04056 D85 -0.16038 0.00101 0.00000 0.02866 0.02856 -0.13182 D86 3.00763 0.00015 0.00000 0.02142 0.02146 3.02909 Item Value Threshold Converged? Maximum Force 0.010179 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.129876 0.001800 NO RMS Displacement 0.035903 0.001200 NO Predicted change in Energy=-7.222739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885988 0.732862 1.545355 2 6 0 -1.553616 1.439100 0.388966 3 6 0 -1.384185 -1.291335 0.086050 4 6 0 -1.128205 -0.793959 1.510006 5 1 0 -1.269315 1.144731 2.473245 6 1 0 -2.029667 -1.026629 2.066629 7 6 0 0.357217 0.589121 -1.269486 8 1 0 -0.116522 1.129477 -2.051167 9 6 0 0.260621 -0.753130 -1.000687 10 1 0 0.079060 -1.514724 -1.726890 11 1 0 -1.334980 -2.356881 -0.044778 12 1 0 -1.476621 2.508895 0.368497 13 6 0 -2.327063 -0.597734 -0.622060 14 1 0 -2.844702 -1.064176 -1.438931 15 6 0 -2.406293 0.788840 -0.475382 16 6 0 1.416916 1.186875 -0.474345 17 6 0 1.360344 -1.056218 -0.016635 18 8 0 1.857417 2.292676 -0.405566 19 8 0 1.706253 -2.102843 0.434671 20 8 0 1.939284 0.146526 0.334938 21 1 0 -3.000923 1.358821 -1.162637 22 1 0 0.169318 0.941145 1.544387 23 1 0 -0.312215 -1.323382 1.978055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510541 0.000000 3 C 2.544631 2.752406 0.000000 4 C 1.546319 2.534613 1.529889 0.000000 5 H 1.085152 2.124076 3.412670 2.169392 0.000000 6 H 2.162299 3.020099 2.099859 1.084711 2.336295 7 C 3.080512 2.669122 2.899323 3.441652 4.118537 8 H 3.699236 2.848746 3.469150 4.171938 4.668990 9 C 3.163102 3.166775 2.043538 2.869509 4.243912 10 H 4.085407 3.983410 2.340458 3.529091 5.150917 11 H 3.503802 3.826932 1.074674 2.214234 4.313471 12 H 2.210912 1.072757 3.811833 3.511877 2.516721 13 C 2.923161 2.401892 1.368035 2.453868 3.706201 14 H 3.996482 3.357752 2.123742 3.422808 4.760907 15 C 2.529395 1.377314 2.384751 2.842627 3.180217 16 C 3.096561 3.103705 3.781764 3.786687 3.988221 17 C 3.269041 3.857757 2.756495 2.931260 4.237781 18 O 3.710173 3.604861 4.857449 4.702199 4.402475 19 O 3.999320 4.813959 3.214170 3.302071 4.853507 20 O 3.129068 3.724785 3.629716 3.416839 3.982949 21 H 3.492563 2.123350 3.346100 3.909547 4.032858 22 H 1.075664 2.133414 3.086111 2.166872 1.724497 23 H 2.178207 3.420174 2.174817 1.079443 2.693109 6 7 8 9 10 6 H 0.000000 7 C 4.408801 0.000000 8 H 5.026446 1.061808 0.000000 9 C 3.837792 1.372306 2.188597 0.000000 10 H 4.367580 2.170887 2.671181 1.067876 0.000000 11 H 2.590405 3.611422 4.202967 2.455956 2.353346 12 H 3.960990 3.119532 3.099586 3.941254 4.795862 13 C 2.738876 3.005519 3.148348 2.619850 2.801954 14 H 3.599256 3.607546 3.553859 3.151482 2.972255 15 C 3.146362 2.882269 2.800390 3.125067 3.612431 16 C 4.820279 1.453452 2.200248 2.318982 3.264562 17 C 3.979075 2.298487 3.331324 1.506523 2.185609 18 O 5.677936 2.428798 2.820898 3.490110 4.405081 19 O 4.216470 3.459874 4.466520 2.443733 2.768752 20 O 4.486381 2.296303 3.299398 2.326195 3.235941 21 H 4.130601 3.446876 3.026855 3.888989 4.249934 22 H 2.996732 2.842025 3.611811 3.058808 4.091538 23 H 1.745150 3.827837 4.721170 3.086459 3.730459 11 12 13 14 15 11 H 0.000000 12 H 4.885349 0.000000 13 C 2.100495 3.369807 0.000000 14 H 2.427758 4.231463 1.073684 0.000000 15 C 3.350923 2.129557 1.396560 2.134080 0.000000 16 C 4.507291 3.290999 4.150184 4.915186 3.843873 17 C 2.992872 4.572387 3.764799 4.439076 4.219270 18 O 5.651544 3.429538 5.090306 5.869091 4.521684 19 O 3.089256 5.603855 4.432795 5.029951 5.109115 20 O 4.139086 4.153350 4.435254 5.243943 4.466903 21 H 4.222726 2.447558 2.138789 2.443697 1.072746 22 H 3.957945 2.559232 3.646032 4.691035 3.276649 23 H 2.491188 4.316580 3.368497 4.261041 3.855645 16 17 18 19 20 16 C 0.000000 17 C 2.290015 0.000000 18 O 1.192295 3.407850 0.000000 19 O 3.425241 1.191115 4.477660 0.000000 20 O 1.417793 1.380351 2.271786 2.263606 0.000000 21 H 4.474440 5.115308 5.004869 6.057394 5.302644 22 H 2.385826 2.800855 2.911809 3.586015 2.286256 23 H 3.912232 2.616795 4.844051 2.657782 3.151144 21 22 23 21 H 0.000000 22 H 4.189613 0.000000 23 H 4.928216 2.355425 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 -0.885644 0.483724 1.558673 2 6 0 -1.414805 1.430039 0.506907 3 6 0 -1.410449 -1.212041 -0.264541 4 6 0 -1.228474 -0.989645 1.238119 5 1 0 -1.308346 0.759110 2.519423 6 1 0 -2.182928 -1.241357 1.687849 7 6 0 0.552282 0.727372 -1.154730 8 1 0 0.176569 1.430672 -1.855905 9 6 0 0.344158 -0.628913 -1.134809 10 1 0 0.165834 -1.236894 -1.994412 11 1 0 -1.424630 -2.239572 -0.579032 12 1 0 -1.263443 2.477640 0.681348 13 6 0 -2.247902 -0.333187 -0.895259 14 1 0 -2.733569 -0.608719 -1.812323 15 6 0 -2.242803 1.009202 -0.510102 16 6 0 1.587827 1.091912 -0.202218 17 6 0 1.343695 -1.184544 -0.154090 18 8 0 2.096592 2.130214 0.088733 19 8 0 1.582347 -2.317671 0.124880 20 8 0 1.975624 -0.110930 0.440373 21 1 0 -2.743833 1.735055 -1.120748 22 1 0 0.178541 0.603389 1.659884 23 1 0 -0.488021 -1.655746 1.654335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1966788 0.8733423 0.6776073 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.1497493231 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.12D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.010496 -0.003913 0.007316 Ang= 1.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.593741510 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0019 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 0.003342977 0.000000704 -0.000167863 2 6 -0.010887229 -0.012852310 -0.015437515 3 6 -0.012971662 -0.009037670 0.013935430 4 6 0.001930434 0.001223981 -0.001326832 5 1 -0.002267826 -0.000481422 -0.000664463 6 1 0.000590508 0.000049106 0.000842930 7 6 -0.007601436 0.005152306 0.003924434 8 1 0.001592296 -0.000373814 -0.001367240 9 6 0.018815088 -0.001914616 -0.008328239 10 1 -0.005001560 0.001446683 -0.000193073 11 1 0.003388658 -0.000030098 -0.000630628 12 1 0.000245934 0.000250917 -0.001413458 13 6 -0.003297361 -0.001401208 -0.006987098 14 1 -0.000328539 -0.000217679 0.000248309 15 6 0.009613449 0.017020395 0.012824946 16 6 0.002048841 -0.000013201 0.002512344 17 6 -0.001160400 0.000070536 0.001676362 18 8 -0.000283847 0.000459703 -0.000659411 19 8 -0.000032929 -0.000581178 0.000273072 20 8 0.000646513 0.000118224 -0.001444507 21 1 0.000111216 0.000389329 0.000406025 22 1 0.000717312 0.001110692 0.002944729 23 1 0.000789560 -0.000389380 -0.000968255 ------------------------------------------------------------------- Cartesian Forces: Max 0.018815088 RMS 0.005650378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016998780 RMS 0.002024725 Search for a saddle point. Step number 15 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02878 -0.00160 0.00536 0.01121 0.01499 Eigenvalues --- 0.01547 0.01721 0.02187 0.02403 0.02725 Eigenvalues --- 0.02935 0.03419 0.03708 0.04040 0.04149 Eigenvalues --- 0.04257 0.04570 0.04736 0.04844 0.04902 Eigenvalues --- 0.05391 0.05523 0.06146 0.06564 0.07371 Eigenvalues --- 0.08026 0.08280 0.09098 0.09431 0.10588 Eigenvalues --- 0.11964 0.12336 0.12666 0.13421 0.13987 Eigenvalues --- 0.16836 0.17745 0.20359 0.20636 0.22783 Eigenvalues --- 0.23508 0.24944 0.25349 0.25661 0.27050 Eigenvalues --- 0.28707 0.32421 0.33122 0.36944 0.37504 Eigenvalues --- 0.37613 0.37959 0.38158 0.38191 0.38344 Eigenvalues --- 0.38431 0.38482 0.40206 0.40295 0.40624 Eigenvalues --- 0.62467 1.03408 1.04792 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D78 D59 1 -0.47901 -0.46988 0.22912 -0.17456 0.16936 D62 D77 D40 D28 D41 1 0.16816 -0.15676 -0.14673 -0.13619 -0.13451 RFO step: Lambda0=2.770864478D-03 Lambda=-1.09810009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02470698 RMS(Int)= 0.00553230 Iteration 2 RMS(Cart)= 0.00921633 RMS(Int)= 0.00030714 Iteration 3 RMS(Cart)= 0.00001662 RMS(Int)= 0.00030692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85451 0.00298 0.00000 0.00421 0.00439 2.85890 R2 2.92212 0.00011 0.00000 0.00179 0.00188 2.92400 R3 2.05064 0.00005 0.00000 0.00037 0.00037 2.05101 R4 2.03271 0.00092 0.00000 -0.00031 -0.00031 2.03240 R5 5.04391 -0.00114 0.00000 -0.27525 -0.27549 4.76842 R6 2.02722 0.00029 0.00000 0.00062 0.00062 2.02784 R7 2.60275 -0.01700 0.00000 -0.01728 -0.01686 2.58589 R8 2.89107 -0.00131 0.00000 -0.00317 -0.00321 2.88786 R9 3.86173 0.01026 0.00000 0.03909 0.03907 3.90080 R10 2.03084 0.00026 0.00000 -0.00006 -0.00006 2.03078 R11 2.58521 0.00635 0.00000 0.02729 0.02717 2.61239 R12 2.04981 -0.00007 0.00000 -0.00035 -0.00035 2.04946 R13 2.03985 0.00037 0.00000 0.00031 0.00031 2.04016 R14 2.00653 0.00011 0.00000 -0.00076 -0.00076 2.00577 R15 2.59328 0.00219 0.00000 0.02356 0.02342 2.61671 R16 2.74663 0.00193 0.00000 0.01559 0.01584 2.76246 R17 2.01799 -0.00005 0.00000 -0.00105 -0.00105 2.01694 R18 2.84692 0.00018 0.00000 -0.00648 -0.00658 2.84034 R19 2.02897 0.00006 0.00000 -0.00066 -0.00066 2.02831 R20 2.63912 0.00685 0.00000 -0.00661 -0.00629 2.63282 R21 2.02720 -0.00011 0.00000 0.00061 0.00061 2.02780 R22 2.25311 0.00028 0.00000 -0.00105 -0.00105 2.25206 R23 2.67924 0.00020 0.00000 -0.01247 -0.01256 2.66668 R24 2.25088 0.00060 0.00000 -0.00037 -0.00037 2.25052 R25 2.60848 0.00076 0.00000 0.00527 0.00498 2.61347 A1 1.95510 0.00013 0.00000 -0.00679 -0.00676 1.94834 A2 1.89760 -0.00036 0.00000 -0.00312 -0.00325 1.89435 A3 1.92026 0.00048 0.00000 0.00797 0.00805 1.92831 A4 1.91663 -0.00064 0.00000 -0.00236 -0.00248 1.91415 A5 1.92287 0.00051 0.00000 0.00557 0.00563 1.92850 A6 1.84818 -0.00014 0.00000 -0.00107 -0.00105 1.84713 A7 1.58117 -0.00048 0.00000 0.03847 0.03853 1.61969 A8 2.03659 -0.00043 0.00000 -0.00145 -0.00123 2.03536 A9 2.13331 0.00247 0.00000 0.00413 0.00220 2.13551 A10 1.82795 -0.00158 0.00000 -0.03859 -0.03867 1.78928 A11 1.47357 0.00298 0.00000 0.04789 0.04795 1.52151 A12 2.09818 -0.00216 0.00000 -0.01187 -0.01160 2.08658 A13 1.84905 -0.00103 0.00000 -0.01734 -0.01713 1.83191 A14 2.01307 0.00037 0.00000 0.00547 0.00550 2.01857 A15 2.01779 -0.00030 0.00000 -0.00053 -0.00101 2.01679 A16 1.73102 -0.00017 0.00000 0.00664 0.00648 1.73750 A17 1.71727 -0.00115 0.00000 -0.00994 -0.01002 1.70725 A18 2.06150 0.00146 0.00000 0.00830 0.00850 2.07000 A19 1.94818 -0.00044 0.00000 -0.00015 -0.00005 1.94814 A20 1.90736 -0.00032 0.00000 0.00045 0.00023 1.90759 A21 1.93473 0.00059 0.00000 -0.00005 0.00010 1.93483 A22 1.84298 -0.00005 0.00000 -0.00038 -0.00031 1.84266 A23 1.95046 0.00019 0.00000 0.00037 0.00024 1.95070 A24 1.87604 -0.00001 0.00000 -0.00025 -0.00024 1.87580 A25 1.54675 -0.00089 0.00000 0.01854 0.01861 1.56535 A26 1.71063 0.00082 0.00000 0.03355 0.03333 1.74396 A27 1.62189 0.00140 0.00000 0.02488 0.02534 1.64723 A28 2.22755 0.00043 0.00000 -0.00332 -0.00465 2.22290 A29 2.11617 0.00034 0.00000 0.00218 0.00096 2.11714 A30 1.92455 -0.00097 0.00000 -0.01301 -0.01385 1.91070 A31 2.00250 -0.00167 0.00000 -0.02507 -0.02531 1.97720 A32 1.60777 0.00023 0.00000 0.00045 0.00053 1.60830 A33 1.75910 -0.00041 0.00000 0.00339 0.00325 1.76235 A34 2.18503 -0.00033 0.00000 -0.00126 -0.00163 2.18339 A35 1.84766 0.00070 0.00000 0.00406 0.00430 1.85196 A36 2.00957 0.00105 0.00000 0.01482 0.01468 2.02425 A37 2.10114 0.00140 0.00000 0.00407 0.00409 2.10523 A38 2.08073 -0.00274 0.00000 -0.01329 -0.01341 2.06732 A39 2.07588 0.00133 0.00000 0.00827 0.00836 2.08423 A40 2.09386 0.00194 0.00000 -0.00179 -0.00142 2.09244 A41 2.08789 -0.00159 0.00000 -0.00134 -0.00157 2.08632 A42 2.08483 -0.00029 0.00000 -0.00004 -0.00032 2.08451 A43 2.32178 -0.00084 0.00000 -0.00990 -0.01006 2.31172 A44 1.85367 -0.00008 0.00000 0.00493 0.00524 1.85891 A45 2.10773 0.00092 0.00000 0.00497 0.00481 2.11253 A46 2.26044 0.00004 0.00000 0.00440 0.00449 2.26493 A47 1.87259 -0.00038 0.00000 0.00150 0.00130 1.87389 A48 2.14997 0.00035 0.00000 -0.00579 -0.00570 2.14426 A49 1.91713 0.00088 0.00000 0.00448 0.00423 1.92136 D1 -1.33076 -0.00214 0.00000 -0.01019 -0.01043 -1.34119 D2 3.08752 -0.00003 0.00000 0.01336 0.01313 3.10066 D3 0.13160 0.00094 0.00000 0.07060 0.07063 0.20222 D4 2.83107 -0.00117 0.00000 -0.00071 -0.00082 2.83025 D5 0.96617 0.00094 0.00000 0.02284 0.02273 0.98890 D6 -1.98975 0.00191 0.00000 0.08008 0.08023 -1.90953 D7 0.81438 -0.00106 0.00000 -0.00205 -0.00214 0.81224 D8 -1.05052 0.00105 0.00000 0.02150 0.02142 -1.02910 D9 2.27674 0.00202 0.00000 0.07874 0.07891 2.35565 D10 0.45894 -0.00055 0.00000 -0.03446 -0.03430 0.42465 D11 -1.57309 -0.00004 0.00000 -0.03418 -0.03403 -1.60711 D12 2.64551 -0.00018 0.00000 -0.03412 -0.03394 2.61157 D13 2.56933 -0.00136 0.00000 -0.04452 -0.04449 2.52483 D14 0.53730 -0.00086 0.00000 -0.04424 -0.04422 0.49307 D15 -1.52729 -0.00100 0.00000 -0.04418 -0.04414 -1.57143 D16 -1.68472 -0.00161 0.00000 -0.04396 -0.04395 -1.72867 D17 2.56644 -0.00111 0.00000 -0.04368 -0.04368 2.52276 D18 0.50185 -0.00125 0.00000 -0.04362 -0.04359 0.45826 D19 -3.10408 0.00101 0.00000 0.00603 0.00683 -3.09725 D20 0.94800 0.00066 0.00000 0.00379 0.00460 0.95259 D21 -0.98838 0.00132 0.00000 0.00912 0.00957 -0.97881 D22 -1.04721 0.00018 0.00000 0.01036 0.01046 -1.03675 D23 3.00487 -0.00017 0.00000 0.00812 0.00822 3.01309 D24 1.06849 0.00049 0.00000 0.01345 0.01320 1.08168 D25 1.04396 -0.00138 0.00000 0.00843 0.00779 1.05175 D26 -1.18714 -0.00173 0.00000 0.00620 0.00555 -1.18159 D27 -3.12352 -0.00107 0.00000 0.01153 0.01053 -3.11299 D28 -0.39891 -0.00002 0.00000 -0.06548 -0.06551 -0.46442 D29 2.93851 -0.00037 0.00000 -0.04696 -0.04707 2.89143 D30 1.12269 0.00099 0.00000 0.01019 0.01037 1.13307 D31 -1.82308 0.00063 0.00000 0.02872 0.02881 -1.79427 D32 2.93474 0.00079 0.00000 -0.00743 -0.00752 2.92722 D33 -0.01103 0.00043 0.00000 0.01110 0.01092 -0.00012 D34 1.01031 0.00015 0.00000 -0.02573 -0.02542 0.98489 D35 3.08113 -0.00049 0.00000 -0.02550 -0.02536 3.05578 D36 -1.16751 -0.00044 0.00000 -0.02583 -0.02570 -1.19321 D37 2.90563 -0.00050 0.00000 -0.02559 -0.02540 2.88024 D38 -1.30673 -0.00114 0.00000 -0.02536 -0.02533 -1.33206 D39 0.72782 -0.00108 0.00000 -0.02569 -0.02567 0.70214 D40 -0.87070 0.00227 0.00000 -0.00327 -0.00299 -0.87369 D41 1.20013 0.00163 0.00000 -0.00304 -0.00293 1.19720 D42 -3.04852 0.00169 0.00000 -0.00337 -0.00327 -3.05179 D43 -1.26564 0.00014 0.00000 0.01858 0.01848 -1.24716 D44 2.73650 0.00112 0.00000 0.03094 0.03088 2.76738 D45 0.71030 0.00004 0.00000 0.01517 0.01523 0.72553 D46 2.92655 0.00016 0.00000 0.01584 0.01576 2.94231 D47 0.64550 0.00115 0.00000 0.02820 0.02816 0.67366 D48 -1.38069 0.00007 0.00000 0.01243 0.01250 -1.36819 D49 0.82479 -0.00100 0.00000 0.00811 0.00792 0.83270 D50 -1.45626 -0.00002 0.00000 0.02047 0.02032 -1.43594 D51 2.80073 -0.00110 0.00000 0.00470 0.00466 2.80540 D52 -2.72511 -0.00103 0.00000 0.00853 0.00851 -2.71661 D53 0.65939 -0.00115 0.00000 0.01188 0.01185 0.67124 D54 1.59897 0.00094 0.00000 0.03466 0.03445 1.63342 D55 -1.29971 0.00082 0.00000 0.03802 0.03780 -1.26191 D56 -0.23657 0.00138 0.00000 0.03032 0.03033 -0.20624 D57 -3.13525 0.00126 0.00000 0.03367 0.03368 -3.10157 D58 0.20204 -0.00136 0.00000 -0.00584 -0.00604 0.19600 D59 2.15691 -0.00286 0.00000 -0.02990 -0.03004 2.12687 D60 -1.72117 -0.00049 0.00000 -0.00048 -0.00057 -1.72174 D61 -1.44668 -0.00095 0.00000 -0.05519 -0.05506 -1.50174 D62 0.50819 -0.00245 0.00000 -0.07925 -0.07905 0.42913 D63 2.91329 -0.00008 0.00000 -0.04983 -0.04959 2.86370 D64 1.88000 0.00029 0.00000 0.03167 0.03138 1.91138 D65 -2.44832 -0.00121 0.00000 0.00760 0.00739 -2.44093 D66 -0.04322 0.00116 0.00000 0.03703 0.03685 -0.00637 D67 -1.43126 0.00039 0.00000 0.01550 0.01521 -1.41604 D68 1.70521 0.00068 0.00000 0.01351 0.01321 1.71842 D69 0.14241 0.00022 0.00000 0.05243 0.05254 0.19495 D70 -3.00431 0.00051 0.00000 0.05044 0.05054 -2.95378 D71 3.11268 -0.00091 0.00000 -0.02851 -0.02829 3.08439 D72 -0.03404 -0.00061 0.00000 -0.03050 -0.03029 -0.06433 D73 1.13738 0.00079 0.00000 -0.00097 -0.00081 1.13656 D74 -1.98325 0.00042 0.00000 -0.00622 -0.00606 -1.98930 D75 -3.05492 -0.00098 0.00000 -0.02571 -0.02579 -3.08070 D76 0.10764 -0.00134 0.00000 -0.03095 -0.03103 0.07661 D77 -0.56479 0.00046 0.00000 -0.00693 -0.00687 -0.57166 D78 2.59777 0.00010 0.00000 -0.01218 -0.01211 2.58566 D79 -0.01617 0.00043 0.00000 0.02075 0.02058 0.00441 D80 2.92995 0.00064 0.00000 0.00211 0.00202 2.93197 D81 -2.91838 0.00029 0.00000 0.02458 0.02444 -2.89395 D82 0.02773 0.00050 0.00000 0.00595 0.00588 0.03361 D83 0.10540 -0.00024 0.00000 0.00974 0.00982 0.11522 D84 -3.04056 0.00001 0.00000 0.00800 0.00805 -3.03251 D85 -0.13182 0.00094 0.00000 0.01207 0.01219 -0.11964 D86 3.02909 0.00060 0.00000 0.00709 0.00725 3.03634 Item Value Threshold Converged? Maximum Force 0.016999 0.000450 NO RMS Force 0.002025 0.000300 NO Maximum Displacement 0.148763 0.001800 NO RMS Displacement 0.030109 0.001200 NO Predicted change in Energy=-3.508714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868522 0.723893 1.530666 2 6 0 -1.497521 1.410389 0.338259 3 6 0 -1.399366 -1.311190 0.099359 4 6 0 -1.130332 -0.801026 1.514531 5 1 0 -1.282820 1.156188 2.435906 6 1 0 -2.031839 -1.015866 2.077850 7 6 0 0.315467 0.620785 -1.229175 8 1 0 -0.142455 1.159407 -2.020868 9 6 0 0.255587 -0.742764 -0.995626 10 1 0 0.068453 -1.485142 -1.739282 11 1 0 -1.341521 -2.376444 -0.030051 12 1 0 -1.397898 2.477759 0.290232 13 6 0 -2.349633 -0.608091 -0.617380 14 1 0 -2.884955 -1.076228 -1.421325 15 6 0 -2.390013 0.778158 -0.484080 16 6 0 1.402845 1.202416 -0.444149 17 6 0 1.360572 -1.048326 -0.023631 18 8 0 1.842308 2.307950 -0.374085 19 8 0 1.720477 -2.094845 0.416323 20 8 0 1.939352 0.155405 0.335117 21 1 0 -2.980729 1.356698 -1.168055 22 1 0 0.187536 0.924294 1.566482 23 1 0 -0.318858 -1.335363 1.985219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512862 0.000000 3 C 2.544012 2.733807 0.000000 4 C 1.547315 2.531561 1.528188 0.000000 5 H 1.085348 2.123874 3.400145 2.168610 0.000000 6 H 2.163210 3.032884 2.098014 1.084527 2.325307 7 C 3.004860 2.523340 2.904855 3.411716 4.034104 8 H 3.651061 2.732156 3.489848 4.161520 4.600357 9 C 3.129993 3.080374 2.064212 2.867936 4.212852 10 H 4.055899 3.892628 2.359101 3.534460 5.121988 11 H 3.503092 3.807899 1.074644 2.216365 4.308582 12 H 2.212457 1.073085 3.793754 3.510119 2.522640 13 C 2.929501 2.390314 1.382415 2.463527 3.684199 14 H 4.002585 3.347293 2.138846 3.431281 4.735900 15 C 2.525288 1.368392 2.384776 2.841666 3.145647 16 C 3.047620 3.011236 3.803420 3.777195 3.938229 17 C 3.244296 3.787471 2.775154 2.937976 4.230452 18 O 3.672317 3.530936 4.881677 4.697786 4.357640 19 O 3.986221 4.759020 3.232337 3.317702 4.864949 20 O 3.104299 3.658838 3.654247 3.424725 3.974579 21 H 3.484961 2.114655 3.350324 3.908453 3.988938 22 H 1.075501 2.141083 3.109356 2.171683 1.723839 23 H 2.179285 3.411873 2.173602 1.079608 2.709275 6 7 8 9 10 6 H 0.000000 7 C 4.373200 0.000000 8 H 5.010097 1.061407 0.000000 9 C 3.840984 1.384701 2.197229 0.000000 10 H 4.382002 2.180861 2.667848 1.067319 0.000000 11 H 2.602106 3.628621 4.231236 2.480323 2.388288 12 H 3.975283 2.948316 2.942002 3.841772 4.687611 13 C 2.744364 2.997863 3.156812 2.635978 2.806247 14 H 3.602176 3.627599 3.588708 3.186758 2.998488 15 C 3.148061 2.810614 2.749288 3.094202 3.569610 16 C 4.803989 1.461832 2.208132 2.324662 3.268171 17 C 3.990705 2.309006 3.334986 1.503041 2.191766 18 O 5.662928 2.430833 2.823177 3.494403 4.404301 19 O 4.243200 3.472227 4.472200 2.442872 2.783443 20 O 4.492144 2.302301 3.300395 2.326510 3.239566 21 H 4.131022 3.377900 2.970188 3.861504 4.207121 22 H 2.991880 2.814992 3.610160 3.057468 4.092388 23 H 1.744982 3.815915 4.722683 3.092991 3.747579 11 12 13 14 15 11 H 0.000000 12 H 4.865085 0.000000 13 C 2.118565 3.354405 0.000000 14 H 2.451203 4.215636 1.073336 0.000000 15 C 3.355144 2.114827 1.393229 2.135918 0.000000 16 C 4.528936 3.163855 4.170017 4.953012 3.816721 17 C 3.010854 4.487866 3.783115 4.469768 4.197016 18 O 5.674387 3.311961 5.112226 5.907316 4.501655 19 O 3.107149 5.536143 4.454747 5.062068 5.095194 20 O 4.160256 4.066028 4.459324 5.279768 4.449978 21 H 4.233014 2.426670 2.135865 2.447947 1.073068 22 H 3.972632 2.560404 3.681669 4.729617 3.296955 23 H 2.488172 4.310129 3.380309 4.272768 3.854100 16 17 18 19 20 16 C 0.000000 17 C 2.290079 0.000000 18 O 1.191739 3.408735 0.000000 19 O 3.422460 1.190922 4.474840 0.000000 20 O 1.411144 1.382987 2.268444 2.262327 0.000000 21 H 4.445623 5.093205 4.979653 6.043570 5.282975 22 H 2.365790 2.792078 2.901478 3.576028 2.275151 23 H 3.912341 2.634075 4.848782 2.682748 3.169344 21 22 23 21 H 0.000000 22 H 4.207441 0.000000 23 H 4.927056 2.353259 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 -0.834160 0.494164 1.553789 2 6 0 -1.317729 1.435314 0.472517 3 6 0 -1.458337 -1.200901 -0.237623 4 6 0 -1.235342 -0.970375 1.256529 5 1 0 -1.264240 0.805893 2.500276 6 1 0 -2.187597 -1.184173 1.729498 7 6 0 0.511667 0.742370 -1.121341 8 1 0 0.158284 1.452559 -1.826563 9 6 0 0.309945 -0.627490 -1.135034 10 1 0 0.103099 -1.208675 -2.006015 11 1 0 -1.491742 -2.228615 -0.549951 12 1 0 -1.116162 2.479170 0.618275 13 6 0 -2.290418 -0.291595 -0.863621 14 1 0 -2.813730 -0.557866 -1.762116 15 6 0 -2.209998 1.048200 -0.490029 16 6 0 1.595269 1.066186 -0.195110 17 6 0 1.316224 -1.206782 -0.180595 18 8 0 2.130370 2.092247 0.089684 19 8 0 1.547721 -2.344496 0.084566 20 8 0 1.980158 -0.148154 0.411986 21 1 0 -2.698588 1.792796 -1.088637 22 1 0 0.231417 0.575575 1.674695 23 1 0 -0.509461 -1.657989 1.663758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045830 0.8812041 0.6798026 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8675226798 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.05D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.001796 -0.006339 0.009727 Ang= -1.35 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.596706655 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0020 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 0.001769289 0.000007235 0.000207550 2 6 0.001809243 -0.003288787 -0.006955630 3 6 -0.010096262 -0.001601825 0.003627154 4 6 0.001647008 0.000441326 -0.000880577 5 1 -0.002405182 -0.000582562 -0.000960103 6 1 0.000610673 0.000172287 0.001038642 7 6 -0.006075760 -0.001343050 0.008933132 8 1 0.001989976 -0.000025373 -0.001609604 9 6 0.009608974 0.002902893 -0.003864602 10 1 -0.003187719 0.000973712 -0.000260629 11 1 0.002144825 0.000225686 -0.000549226 12 1 0.001075688 0.000253420 -0.000404985 13 6 0.002036457 -0.002226714 -0.000383030 14 1 -0.000344598 -0.000330588 0.000544178 15 6 -0.001036856 0.003794062 0.001756540 16 6 0.000004212 0.000094444 -0.000850376 17 6 -0.000695671 -0.000411167 -0.000596023 18 8 0.000021085 0.001473840 -0.000114240 19 8 -0.000225702 -0.000837595 0.000656407 20 8 0.000392440 0.000034619 -0.000864417 21 1 0.000059370 0.000130115 0.000171566 22 1 0.000087233 0.000755279 0.002571825 23 1 0.000811279 -0.000611256 -0.001213552 ------------------------------------------------------------------- Cartesian Forces: Max 0.010096262 RMS 0.002686202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004098060 RMS 0.000782169 Search for a saddle point. Step number 16 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03557 0.00227 0.00641 0.01139 0.01501 Eigenvalues --- 0.01546 0.01723 0.02189 0.02426 0.02766 Eigenvalues --- 0.02956 0.03448 0.03744 0.04071 0.04180 Eigenvalues --- 0.04350 0.04579 0.04748 0.04851 0.04909 Eigenvalues --- 0.05449 0.05532 0.06181 0.06627 0.07473 Eigenvalues --- 0.08047 0.08288 0.09137 0.09521 0.10635 Eigenvalues --- 0.11973 0.12326 0.12622 0.13479 0.14050 Eigenvalues --- 0.16992 0.17777 0.20463 0.20883 0.22797 Eigenvalues --- 0.23620 0.24964 0.25394 0.25693 0.27102 Eigenvalues --- 0.28975 0.32872 0.33390 0.36949 0.37506 Eigenvalues --- 0.37624 0.37965 0.38161 0.38192 0.38346 Eigenvalues --- 0.38433 0.38484 0.40209 0.40300 0.40677 Eigenvalues --- 0.62582 1.03409 1.04799 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D78 D28 1 0.58285 0.43208 -0.20860 0.15858 0.15807 D77 R7 D40 D59 D64 1 0.14214 -0.13728 0.13451 -0.13359 -0.13154 RFO step: Lambda0=1.764709971D-05 Lambda=-6.32051554D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.03528951 RMS(Int)= 0.00249732 Iteration 2 RMS(Cart)= 0.00394415 RMS(Int)= 0.00043469 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00043469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85890 0.00135 0.00000 0.01353 0.01308 2.87198 R2 2.92400 0.00005 0.00000 0.00374 0.00323 2.92724 R3 2.05101 -0.00011 0.00000 -0.00062 -0.00062 2.05039 R4 2.03240 0.00031 0.00000 -0.00150 -0.00150 2.03090 R5 4.76842 -0.00334 0.00000 -0.23124 -0.23119 4.53723 R6 2.02784 0.00037 0.00000 0.00060 0.00060 2.02843 R7 2.58589 -0.00167 0.00000 -0.00353 -0.00307 2.58282 R8 2.88786 -0.00048 0.00000 -0.01010 -0.01001 2.87784 R9 3.90080 0.00410 0.00000 0.13573 0.13555 4.03635 R10 2.03078 -0.00004 0.00000 -0.00142 -0.00142 2.02936 R11 2.61239 -0.00136 0.00000 -0.01941 -0.01921 2.59318 R12 2.04946 0.00000 0.00000 0.00033 0.00033 2.04979 R13 2.04016 0.00038 0.00000 0.00039 0.00039 2.04055 R14 2.00577 0.00033 0.00000 0.00131 0.00131 2.00707 R15 2.61671 -0.00209 0.00000 -0.03232 -0.03214 2.58457 R16 2.76246 -0.00035 0.00000 0.01033 0.01053 2.77300 R17 2.01694 0.00006 0.00000 -0.00392 -0.00392 2.01302 R18 2.84034 -0.00057 0.00000 -0.01403 -0.01402 2.82631 R19 2.02831 -0.00009 0.00000 -0.00029 -0.00029 2.02802 R20 2.63282 0.00190 0.00000 0.00546 0.00614 2.63896 R21 2.02780 -0.00007 0.00000 -0.00008 -0.00008 2.02773 R22 2.25206 0.00137 0.00000 -0.00093 -0.00093 2.25113 R23 2.66668 0.00030 0.00000 -0.01290 -0.01311 2.65356 R24 2.25052 0.00091 0.00000 -0.00047 -0.00047 2.25005 R25 2.61347 0.00069 0.00000 0.01261 0.01227 2.62574 A1 1.94834 -0.00012 0.00000 0.00477 0.00421 1.95255 A2 1.89435 -0.00008 0.00000 -0.00986 -0.00978 1.88457 A3 1.92831 0.00030 0.00000 0.01065 0.01083 1.93914 A4 1.91415 -0.00026 0.00000 -0.01126 -0.01097 1.90318 A5 1.92850 0.00016 0.00000 0.00200 0.00191 1.93041 A6 1.84713 0.00001 0.00000 0.00313 0.00309 1.85021 A7 1.61969 -0.00048 0.00000 0.03018 0.03064 1.65033 A8 2.03536 -0.00010 0.00000 -0.01239 -0.01240 2.02297 A9 2.13551 0.00026 0.00000 -0.00993 -0.01150 2.12402 A10 1.78928 -0.00057 0.00000 -0.02959 -0.02974 1.75954 A11 1.52151 0.00148 0.00000 0.04269 0.04292 1.56444 A12 2.08658 -0.00027 0.00000 0.01132 0.01162 2.09820 A13 1.83191 -0.00145 0.00000 -0.03241 -0.03185 1.80006 A14 2.01857 0.00012 0.00000 0.00965 0.00826 2.02683 A15 2.01679 0.00074 0.00000 0.01817 0.01719 2.03398 A16 1.73750 0.00014 0.00000 -0.01516 -0.01484 1.72266 A17 1.70725 -0.00001 0.00000 -0.02416 -0.02437 1.68288 A18 2.07000 -0.00007 0.00000 0.01635 0.01581 2.08581 A19 1.94814 -0.00001 0.00000 0.00401 0.00385 1.95199 A20 1.90759 -0.00017 0.00000 -0.00456 -0.00441 1.90317 A21 1.93483 0.00025 0.00000 0.00415 0.00410 1.93893 A22 1.84266 -0.00019 0.00000 -0.00285 -0.00276 1.83991 A23 1.95070 0.00003 0.00000 -0.00021 -0.00023 1.95048 A24 1.87580 0.00007 0.00000 -0.00129 -0.00131 1.87449 A25 1.56535 -0.00028 0.00000 0.01379 0.01396 1.57931 A26 1.74396 0.00095 0.00000 0.04927 0.04886 1.79282 A27 1.64723 0.00040 0.00000 0.01783 0.01800 1.66523 A28 2.22290 -0.00030 0.00000 -0.00301 -0.00519 2.21771 A29 2.11714 -0.00071 0.00000 -0.01930 -0.02031 2.09683 A30 1.91070 0.00072 0.00000 0.00003 -0.00061 1.91009 A31 1.97720 -0.00050 0.00000 -0.03016 -0.03057 1.94663 A32 1.60830 -0.00027 0.00000 -0.03080 -0.03002 1.57828 A33 1.76235 -0.00020 0.00000 -0.01144 -0.01139 1.75097 A34 2.18339 -0.00026 0.00000 0.01733 0.01527 2.19866 A35 1.85196 0.00050 0.00000 0.01146 0.01155 1.86351 A36 2.02425 0.00048 0.00000 0.02360 0.02241 2.04666 A37 2.10523 -0.00016 0.00000 -0.00109 -0.00107 2.10415 A38 2.06732 0.00007 0.00000 0.00140 0.00133 2.06865 A39 2.08423 0.00007 0.00000 -0.00280 -0.00279 2.08144 A40 2.09244 -0.00051 0.00000 -0.00569 -0.00553 2.08691 A41 2.08632 0.00000 0.00000 0.00091 0.00072 2.08704 A42 2.08451 0.00046 0.00000 0.00124 0.00114 2.08565 A43 2.31172 -0.00024 0.00000 -0.00750 -0.00766 2.30405 A44 1.85891 -0.00068 0.00000 -0.00356 -0.00323 1.85568 A45 2.11253 0.00093 0.00000 0.01107 0.01091 2.12344 A46 2.26493 0.00005 0.00000 0.01054 0.01052 2.27545 A47 1.87389 -0.00054 0.00000 -0.00574 -0.00571 1.86818 A48 2.14426 0.00049 0.00000 -0.00482 -0.00484 2.13942 A49 1.92136 0.00003 0.00000 -0.00151 -0.00170 1.91967 D1 -1.34119 -0.00057 0.00000 0.00848 0.00873 -1.33245 D2 3.10066 0.00036 0.00000 0.02830 0.02871 3.12936 D3 0.20222 0.00089 0.00000 0.07781 0.07785 0.28008 D4 2.83025 -0.00010 0.00000 0.02607 0.02618 2.85643 D5 0.98890 0.00082 0.00000 0.04588 0.04615 1.03506 D6 -1.90953 0.00135 0.00000 0.09539 0.09530 -1.81423 D7 0.81224 -0.00024 0.00000 0.02212 0.02220 0.83444 D8 -1.02910 0.00069 0.00000 0.04193 0.04217 -0.98693 D9 2.35565 0.00122 0.00000 0.09144 0.09132 2.44697 D10 0.42465 -0.00101 0.00000 -0.07496 -0.07488 0.34977 D11 -1.60711 -0.00067 0.00000 -0.07101 -0.07104 -1.67815 D12 2.61157 -0.00080 0.00000 -0.06910 -0.06915 2.54243 D13 2.52483 -0.00137 0.00000 -0.09179 -0.09169 2.43314 D14 0.49307 -0.00103 0.00000 -0.08784 -0.08785 0.40522 D15 -1.57143 -0.00116 0.00000 -0.08593 -0.08596 -1.65738 D16 -1.72867 -0.00143 0.00000 -0.09350 -0.09333 -1.82200 D17 2.52276 -0.00108 0.00000 -0.08955 -0.08949 2.43327 D18 0.45826 -0.00121 0.00000 -0.08764 -0.08760 0.37066 D19 -3.09725 0.00031 0.00000 0.02696 0.02768 -3.06956 D20 0.95259 0.00056 0.00000 0.02066 0.02170 0.97429 D21 -0.97881 -0.00040 0.00000 0.00950 0.00963 -0.96918 D22 -1.03675 -0.00002 0.00000 0.01732 0.01762 -1.01913 D23 3.01309 0.00022 0.00000 0.01102 0.01163 3.02472 D24 1.08168 -0.00074 0.00000 -0.00014 -0.00043 1.08125 D25 1.05175 0.00000 0.00000 0.03659 0.03648 1.08823 D26 -1.18159 0.00025 0.00000 0.03029 0.03049 -1.15110 D27 -3.11299 -0.00072 0.00000 0.01913 0.01843 -3.09457 D28 -0.46442 -0.00039 0.00000 -0.04564 -0.04545 -0.50986 D29 2.89143 -0.00023 0.00000 -0.02703 -0.02701 2.86442 D30 1.13307 -0.00003 0.00000 0.01742 0.01744 1.15051 D31 -1.79427 0.00013 0.00000 0.03603 0.03587 -1.75839 D32 2.92722 0.00013 0.00000 0.00855 0.00916 2.93638 D33 -0.00012 0.00029 0.00000 0.02717 0.02760 0.02748 D34 0.98489 0.00017 0.00000 0.00179 0.00133 0.98622 D35 3.05578 -0.00015 0.00000 -0.00326 -0.00359 3.05219 D36 -1.19321 -0.00017 0.00000 -0.00658 -0.00687 -1.20008 D37 2.88024 -0.00047 0.00000 -0.03138 -0.03161 2.84863 D38 -1.33206 -0.00080 0.00000 -0.03643 -0.03652 -1.36858 D39 0.70214 -0.00081 0.00000 -0.03974 -0.03981 0.66233 D40 -0.87369 0.00070 0.00000 0.04152 0.04167 -0.83202 D41 1.19720 0.00038 0.00000 0.03646 0.03675 1.23395 D42 -3.05179 0.00036 0.00000 0.03315 0.03347 -3.01832 D43 -1.24716 -0.00016 0.00000 0.03417 0.03343 -1.21373 D44 2.76738 0.00051 0.00000 0.04464 0.04396 2.81134 D45 0.72553 0.00011 0.00000 0.02927 0.02910 0.75463 D46 2.94231 0.00015 0.00000 0.04107 0.04059 2.98289 D47 0.67366 0.00082 0.00000 0.05153 0.05112 0.72478 D48 -1.36819 0.00042 0.00000 0.03617 0.03625 -1.33193 D49 0.83270 0.00019 0.00000 0.03462 0.03412 0.86682 D50 -1.43594 0.00086 0.00000 0.04508 0.04465 -1.39129 D51 2.80540 0.00046 0.00000 0.02972 0.02978 2.83518 D52 -2.71661 -0.00033 0.00000 -0.01623 -0.01638 -2.73299 D53 0.67124 -0.00025 0.00000 -0.00444 -0.00466 0.66658 D54 1.63342 0.00111 0.00000 0.02888 0.02885 1.66227 D55 -1.26191 0.00119 0.00000 0.04067 0.04057 -1.22135 D56 -0.20624 0.00097 0.00000 0.05650 0.05676 -0.14948 D57 -3.10157 0.00104 0.00000 0.06829 0.06848 -3.03310 D58 0.19600 -0.00043 0.00000 -0.03316 -0.03350 0.16251 D59 2.12687 -0.00146 0.00000 -0.09190 -0.09270 2.03417 D60 -1.72174 -0.00024 0.00000 -0.01211 -0.01240 -1.73414 D61 -1.50174 -0.00074 0.00000 -0.08911 -0.08902 -1.59076 D62 0.42913 -0.00177 0.00000 -0.14785 -0.14823 0.28090 D63 2.86370 -0.00055 0.00000 -0.06807 -0.06792 2.79578 D64 1.91138 0.00053 0.00000 0.00506 0.00513 1.91651 D65 -2.44093 -0.00050 0.00000 -0.05368 -0.05407 -2.49501 D66 -0.00637 0.00072 0.00000 0.02610 0.02623 0.01987 D67 -1.41604 0.00064 0.00000 0.03703 0.03702 -1.37902 D68 1.71842 0.00077 0.00000 0.03925 0.03913 1.75756 D69 0.19495 0.00048 0.00000 0.06218 0.06176 0.25671 D70 -2.95378 0.00061 0.00000 0.06440 0.06388 -2.88990 D71 3.08439 -0.00064 0.00000 -0.02253 -0.02233 3.06206 D72 -0.06433 -0.00051 0.00000 -0.02031 -0.02022 -0.08455 D73 1.13656 -0.00017 0.00000 0.00843 0.00863 1.14519 D74 -1.98930 -0.00023 0.00000 0.01033 0.01057 -1.97874 D75 -3.08070 -0.00062 0.00000 -0.02559 -0.02582 -3.10653 D76 0.07661 -0.00069 0.00000 -0.02369 -0.02388 0.05273 D77 -0.57166 0.00012 0.00000 0.04336 0.04345 -0.52821 D78 2.58566 0.00005 0.00000 0.04526 0.04539 2.63105 D79 0.00441 0.00030 0.00000 0.01105 0.01109 0.01551 D80 2.93197 0.00008 0.00000 -0.00758 -0.00738 2.92459 D81 -2.89395 0.00040 0.00000 0.02246 0.02241 -2.87153 D82 0.03361 0.00019 0.00000 0.00383 0.00394 0.03755 D83 0.11522 0.00003 0.00000 0.00409 0.00390 0.11912 D84 -3.03251 0.00014 0.00000 0.00592 0.00566 -3.02685 D85 -0.11964 0.00039 0.00000 0.01164 0.01170 -0.10794 D86 3.03634 0.00034 0.00000 0.01321 0.01328 3.04963 Item Value Threshold Converged? Maximum Force 0.004098 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.142801 0.001800 NO RMS Displacement 0.036975 0.001200 NO Predicted change in Energy=-3.722955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867127 0.728523 1.517373 2 6 0 -1.451883 1.394800 0.282917 3 6 0 -1.435954 -1.327286 0.130303 4 6 0 -1.121811 -0.799409 1.523806 5 1 0 -1.337095 1.169461 2.390285 6 1 0 -2.005324 -1.008457 2.117343 7 6 0 0.290682 0.638575 -1.185547 8 1 0 -0.132728 1.191438 -1.987493 9 6 0 0.261751 -0.717974 -1.013718 10 1 0 0.026179 -1.438614 -1.762001 11 1 0 -1.349522 -2.389271 -0.003728 12 1 0 -1.322331 2.458388 0.218214 13 6 0 -2.368279 -0.628229 -0.594373 14 1 0 -2.913224 -1.105046 -1.386457 15 6 0 -2.375720 0.765261 -0.503378 16 6 0 1.391115 1.207159 -0.398756 17 6 0 1.363005 -1.055730 -0.059757 18 8 0 1.818577 2.315573 -0.310630 19 8 0 1.729795 -2.110830 0.352473 20 8 0 1.942294 0.144078 0.334629 21 1 0 -2.952951 1.337426 -1.203960 22 1 0 0.183125 0.937270 1.608952 23 1 0 -0.296439 -1.329048 1.975738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519784 0.000000 3 C 2.544382 2.726408 0.000000 4 C 1.549026 2.542303 1.522889 0.000000 5 H 1.085022 2.122488 3.369131 2.161847 0.000000 6 H 2.161610 3.073607 2.091449 1.084703 2.294418 7 C 2.941833 2.400999 2.928710 3.376911 3.964602 8 H 3.610778 2.633684 3.539411 4.155837 4.540477 9 C 3.126202 3.013572 2.135942 2.891350 4.207845 10 H 4.030976 3.794021 2.393959 3.538784 5.089406 11 H 3.502441 3.796292 1.073893 2.216500 4.289059 12 H 2.210759 1.073401 3.788400 3.515398 2.525756 13 C 2.924672 2.387900 1.372249 2.463669 3.633623 14 H 3.997589 3.342388 2.128915 3.431064 4.682024 15 C 2.522030 1.366767 2.379804 2.851307 3.100872 16 C 3.000049 2.929595 3.833489 3.746646 3.901705 17 C 3.262573 3.747815 2.818516 2.957648 4.271384 18 O 3.615705 3.449062 4.904775 4.659844 4.308919 19 O 4.020314 4.734697 3.268832 3.350149 4.931410 20 O 3.103756 3.617654 3.690423 3.419510 4.003939 21 H 3.482395 2.113599 3.343985 3.919164 3.944338 22 H 1.074705 2.154287 3.152148 2.173974 1.724953 23 H 2.183892 3.408818 2.168900 1.079814 2.738131 6 7 8 9 10 6 H 0.000000 7 C 4.346658 0.000000 8 H 5.019545 1.062098 0.000000 9 C 3.876538 1.367694 2.179382 0.000000 10 H 4.400153 2.171860 2.644480 1.065243 0.000000 11 H 2.614510 3.640716 4.270526 2.531702 2.426484 12 H 4.011506 2.807860 2.808107 3.757160 4.574534 13 C 2.762194 3.004056 3.201509 2.664763 2.784512 14 H 3.620804 3.653162 3.655987 3.220128 2.982011 15 C 3.186133 2.755195 2.723093 3.068662 3.494326 16 C 4.772369 1.467406 2.201462 2.315120 3.274386 17 C 4.010939 2.299554 3.317100 1.495621 2.198031 18 O 5.618402 2.431515 2.807693 3.481443 4.406028 19 O 4.275640 3.463493 4.455268 2.441655 2.797353 20 O 4.482197 2.298540 3.285565 2.320646 3.251503 21 H 4.175191 3.318115 2.930682 3.820363 4.110113 22 H 2.972141 2.812474 3.619224 3.102324 4.127079 23 H 1.744453 3.769612 4.699666 3.101909 3.753236 11 12 13 14 15 11 H 0.000000 12 H 4.852813 0.000000 13 C 2.118489 3.358796 0.000000 14 H 2.450783 4.219476 1.073180 0.000000 15 C 3.354669 2.120614 1.396477 2.137005 0.000000 16 C 4.538882 3.051068 4.188074 4.984896 3.794109 17 C 3.023123 4.431402 3.793554 4.477577 4.182208 18 O 5.680369 3.188319 5.126036 5.937001 4.475795 19 O 3.112330 5.496477 4.459690 5.058962 5.085236 20 O 4.167541 4.003419 4.476667 5.300802 4.442226 21 H 4.230817 2.436813 2.139448 2.449603 1.073026 22 H 4.001952 2.552323 3.716866 4.767694 3.322531 23 H 2.480190 4.299537 3.374780 4.266391 3.854290 16 17 18 19 20 16 C 0.000000 17 C 2.288313 0.000000 18 O 1.191247 3.411183 0.000000 19 O 3.418787 1.190674 4.476677 0.000000 20 O 1.404206 1.389480 2.268712 2.264969 0.000000 21 H 4.419982 5.065953 4.951999 6.020055 5.268279 22 H 2.358595 2.854602 2.873885 3.641681 2.312516 23 H 3.862435 2.640397 4.794166 2.711420 3.142493 21 22 23 21 H 0.000000 22 H 4.231734 0.000000 23 H 4.927232 2.345359 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 -0.813308 0.542610 1.536974 2 6 0 -1.252637 1.446764 0.397131 3 6 0 -1.508559 -1.206638 -0.174938 4 6 0 -1.224136 -0.931311 1.295603 5 1 0 -1.285808 0.897359 2.447012 6 1 0 -2.157858 -1.127518 1.811595 7 6 0 0.485965 0.730209 -1.095721 8 1 0 0.169715 1.440334 -1.819434 9 6 0 0.307243 -0.625107 -1.137712 10 1 0 0.043019 -1.195067 -1.997988 11 1 0 -1.524374 -2.239577 -0.468249 12 1 0 -1.010515 2.487059 0.503686 13 6 0 -2.319593 -0.307997 -0.821263 14 1 0 -2.863283 -0.597537 -1.700060 15 6 0 -2.188629 1.048327 -0.515677 16 6 0 1.590990 1.049098 -0.184397 17 6 0 1.309787 -1.221804 -0.201903 18 8 0 2.124551 2.077532 0.092564 19 8 0 1.540939 -2.360797 0.056881 20 8 0 1.985521 -0.166232 0.397936 21 1 0 -2.661582 1.779311 -1.142864 22 1 0 0.245659 0.617530 1.704202 23 1 0 -0.485792 -1.610832 1.694475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2091417 0.8869223 0.6809684 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2069692487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.91D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006214 -0.003486 0.003762 Ang= 0.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600013922 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0018 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 -0.000509881 0.000708104 -0.000111195 2 6 0.003833765 -0.002282749 -0.000721863 3 6 -0.005598099 -0.003604752 0.004773600 4 6 0.001341284 -0.000069157 -0.000839730 5 1 -0.001697220 0.000042551 -0.001035246 6 1 0.000861425 -0.000116180 0.001088755 7 6 -0.005186984 0.009679211 0.000650353 8 1 0.000973171 -0.000110082 -0.000993260 9 6 0.008370810 -0.007946943 -0.001715685 10 1 -0.002358294 0.000551709 -0.000128250 11 1 0.000959984 -0.000086991 -0.000281979 12 1 0.000293410 0.000134944 -0.001174456 13 6 -0.000542882 0.001164898 -0.003697413 14 1 -0.000416590 -0.000232122 0.000273615 15 6 -0.002510276 0.001993756 0.001360157 16 6 0.001297279 0.000107628 0.000810063 17 6 -0.000650626 -0.000171066 0.001092468 18 8 -0.000404449 0.000671487 0.000016496 19 8 -0.000077170 -0.000560750 0.000254416 20 8 0.000921644 -0.000527724 -0.000254850 21 1 -0.000233315 -0.000127285 0.000022527 22 1 0.000583134 0.001186092 0.001719888 23 1 0.000749882 -0.000404579 -0.001108413 ------------------------------------------------------------------- Cartesian Forces: Max 0.009679211 RMS 0.002422427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007000348 RMS 0.000892206 Search for a saddle point. Step number 17 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03557 0.00236 0.00638 0.01188 0.01501 Eigenvalues --- 0.01548 0.01724 0.02191 0.02430 0.02798 Eigenvalues --- 0.02972 0.03446 0.03771 0.04096 0.04187 Eigenvalues --- 0.04431 0.04589 0.04742 0.04856 0.04901 Eigenvalues --- 0.05523 0.05527 0.06206 0.06630 0.07548 Eigenvalues --- 0.08059 0.08294 0.09142 0.09563 0.10633 Eigenvalues --- 0.11967 0.12290 0.12565 0.13494 0.14178 Eigenvalues --- 0.17080 0.17792 0.20601 0.21052 0.22815 Eigenvalues --- 0.23842 0.24984 0.25425 0.25778 0.27134 Eigenvalues --- 0.29101 0.32889 0.33395 0.36950 0.37505 Eigenvalues --- 0.37629 0.37967 0.38162 0.38192 0.38347 Eigenvalues --- 0.38434 0.38486 0.40215 0.40300 0.40761 Eigenvalues --- 0.62662 1.03409 1.04801 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D78 D28 1 0.58444 0.42983 -0.20945 0.16046 0.15707 D77 R7 D40 D59 D64 1 0.14368 -0.13829 0.13537 -0.13406 -0.12965 RFO step: Lambda0=1.792156891D-06 Lambda=-4.41163595D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.03747777 RMS(Int)= 0.00122445 Iteration 2 RMS(Cart)= 0.00136137 RMS(Int)= 0.00049064 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00049064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87198 -0.00032 0.00000 -0.00238 -0.00249 2.86949 R2 2.92724 0.00129 0.00000 0.00742 0.00705 2.93428 R3 2.05039 -0.00008 0.00000 -0.00048 -0.00048 2.04992 R4 2.03090 0.00095 0.00000 0.00200 0.00200 2.03290 R5 4.53723 -0.00129 0.00000 -0.20711 -0.20741 4.32982 R6 2.02843 0.00024 0.00000 0.00089 0.00089 2.02933 R7 2.58282 0.00135 0.00000 0.01323 0.01361 2.59643 R8 2.87784 0.00018 0.00000 -0.00664 -0.00679 2.87105 R9 4.03635 0.00335 0.00000 0.15253 0.15265 4.18900 R10 2.02936 0.00020 0.00000 -0.00057 -0.00057 2.02879 R11 2.59318 0.00338 0.00000 0.00284 0.00310 2.59628 R12 2.04979 -0.00008 0.00000 0.00012 0.00012 2.04991 R13 2.04055 0.00031 0.00000 -0.00012 -0.00012 2.04044 R14 2.00707 0.00030 0.00000 -0.00027 -0.00027 2.00681 R15 2.58457 0.00700 0.00000 0.04572 0.04582 2.63038 R16 2.77300 0.00116 0.00000 0.02118 0.02134 2.79434 R17 2.01302 0.00024 0.00000 -0.00426 -0.00426 2.00875 R18 2.82631 0.00020 0.00000 -0.01456 -0.01447 2.81184 R19 2.02802 0.00011 0.00000 0.00012 0.00012 2.02814 R20 2.63896 0.00166 0.00000 0.00124 0.00190 2.64086 R21 2.02773 0.00004 0.00000 0.00039 0.00039 2.02812 R22 2.25113 0.00048 0.00000 -0.00128 -0.00128 2.24985 R23 2.65356 0.00173 0.00000 -0.01417 -0.01451 2.63905 R24 2.25005 0.00056 0.00000 0.00020 0.00020 2.25024 R25 2.62574 0.00123 0.00000 0.00758 0.00726 2.63300 A1 1.95255 0.00041 0.00000 0.00132 0.00041 1.95295 A2 1.88457 -0.00051 0.00000 -0.01631 -0.01610 1.86847 A3 1.93914 -0.00024 0.00000 0.01210 0.01236 1.95149 A4 1.90318 -0.00008 0.00000 -0.00528 -0.00517 1.89801 A5 1.93041 0.00033 0.00000 0.00479 0.00502 1.93543 A6 1.85021 0.00005 0.00000 0.00249 0.00244 1.85265 A7 1.65033 0.00003 0.00000 0.04984 0.05009 1.70042 A8 2.02297 0.00018 0.00000 0.00202 0.00232 2.02528 A9 2.12402 0.00011 0.00000 -0.00904 -0.01156 2.11245 A10 1.75954 -0.00092 0.00000 -0.04263 -0.04265 1.71689 A11 1.56444 0.00134 0.00000 0.04505 0.04531 1.60975 A12 2.09820 -0.00044 0.00000 -0.00898 -0.00854 2.08966 A13 1.80006 -0.00124 0.00000 -0.03475 -0.03411 1.76595 A14 2.02683 0.00028 0.00000 0.00354 0.00240 2.02923 A15 2.03398 -0.00006 0.00000 0.02133 0.02002 2.05400 A16 1.72266 -0.00016 0.00000 -0.01754 -0.01777 1.70489 A17 1.68288 0.00047 0.00000 -0.01814 -0.01782 1.66506 A18 2.08581 0.00028 0.00000 0.01349 0.01303 2.09884 A19 1.95199 0.00043 0.00000 0.00927 0.00850 1.96048 A20 1.90317 -0.00055 0.00000 -0.00399 -0.00395 1.89923 A21 1.93893 0.00037 0.00000 0.00239 0.00277 1.94170 A22 1.83991 0.00001 0.00000 0.00259 0.00282 1.84273 A23 1.95048 -0.00035 0.00000 -0.00558 -0.00537 1.94511 A24 1.87449 0.00003 0.00000 -0.00538 -0.00550 1.86899 A25 1.57931 0.00015 0.00000 0.03463 0.03490 1.61422 A26 1.79282 0.00004 0.00000 0.03918 0.03892 1.83174 A27 1.66523 0.00049 0.00000 0.00325 0.00392 1.66915 A28 2.21771 0.00023 0.00000 -0.01105 -0.01325 2.20446 A29 2.09683 0.00062 0.00000 0.00612 0.00470 2.10153 A30 1.91009 -0.00107 0.00000 -0.02377 -0.02387 1.88621 A31 1.94663 -0.00115 0.00000 -0.04689 -0.04719 1.89943 A32 1.57828 0.00000 0.00000 -0.02048 -0.02031 1.55796 A33 1.75097 0.00033 0.00000 -0.00727 -0.00741 1.74355 A34 2.19866 -0.00010 0.00000 0.00523 0.00279 2.20145 A35 1.86351 -0.00001 0.00000 0.00678 0.00642 1.86992 A36 2.04666 0.00071 0.00000 0.03758 0.03687 2.08353 A37 2.10415 0.00023 0.00000 -0.00009 -0.00011 2.10404 A38 2.06865 -0.00044 0.00000 -0.00457 -0.00461 2.06404 A39 2.08144 0.00032 0.00000 0.00611 0.00616 2.08760 A40 2.08691 0.00005 0.00000 -0.00564 -0.00564 2.08127 A41 2.08704 0.00012 0.00000 0.00214 0.00202 2.08907 A42 2.08565 -0.00017 0.00000 -0.00142 -0.00156 2.08409 A43 2.30405 -0.00046 0.00000 -0.01530 -0.01543 2.28863 A44 1.85568 -0.00016 0.00000 0.00887 0.00912 1.86480 A45 2.12344 0.00062 0.00000 0.00642 0.00629 2.12973 A46 2.27545 -0.00011 0.00000 0.00624 0.00617 2.28162 A47 1.86818 -0.00016 0.00000 0.00192 0.00207 1.87025 A48 2.13942 0.00027 0.00000 -0.00810 -0.00818 2.13124 A49 1.91967 0.00144 0.00000 0.00641 0.00612 1.92579 D1 -1.33245 -0.00082 0.00000 0.01846 0.01860 -1.31385 D2 3.12936 0.00017 0.00000 0.04024 0.04009 -3.11373 D3 0.28008 0.00080 0.00000 0.10163 0.10145 0.38153 D4 2.85643 -0.00064 0.00000 0.03480 0.03502 2.89145 D5 1.03506 0.00034 0.00000 0.05659 0.05651 1.09157 D6 -1.81423 0.00098 0.00000 0.11797 0.11787 -1.69635 D7 0.83444 -0.00027 0.00000 0.03473 0.03490 0.86933 D8 -0.98693 0.00071 0.00000 0.05652 0.05639 -0.93054 D9 2.44697 0.00134 0.00000 0.11791 0.11775 2.56472 D10 0.34977 -0.00066 0.00000 -0.09452 -0.09454 0.25523 D11 -1.67815 -0.00058 0.00000 -0.10063 -0.10051 -1.77866 D12 2.54243 -0.00050 0.00000 -0.09298 -0.09296 2.44946 D13 2.43314 -0.00109 0.00000 -0.11745 -0.11757 2.31557 D14 0.40522 -0.00101 0.00000 -0.12356 -0.12354 0.28169 D15 -1.65738 -0.00093 0.00000 -0.11590 -0.11599 -1.77338 D16 -1.82200 -0.00088 0.00000 -0.11481 -0.11482 -1.93682 D17 2.43327 -0.00080 0.00000 -0.12093 -0.12079 2.31248 D18 0.37066 -0.00072 0.00000 -0.11327 -0.11324 0.25742 D19 -3.06956 0.00022 0.00000 0.01355 0.01495 -3.05461 D20 0.97429 -0.00007 0.00000 0.00747 0.00832 0.98261 D21 -0.96918 0.00090 0.00000 0.02390 0.02449 -0.94468 D22 -1.01913 0.00024 0.00000 0.02037 0.02083 -0.99830 D23 3.02472 -0.00005 0.00000 0.01429 0.01420 3.03892 D24 1.08125 0.00092 0.00000 0.03072 0.03037 1.11163 D25 1.08823 -0.00001 0.00000 0.01649 0.01637 1.10460 D26 -1.15110 -0.00030 0.00000 0.01041 0.00974 -1.14137 D27 -3.09457 0.00067 0.00000 0.02684 0.02591 -3.06866 D28 -0.50986 -0.00044 0.00000 -0.06908 -0.06880 -0.57867 D29 2.86442 -0.00040 0.00000 -0.04497 -0.04477 2.81965 D30 1.15051 0.00044 0.00000 0.01701 0.01693 1.16744 D31 -1.75839 0.00047 0.00000 0.04112 0.04097 -1.71742 D32 2.93638 0.00012 0.00000 -0.00689 -0.00696 2.92942 D33 0.02748 0.00015 0.00000 0.01722 0.01708 0.04456 D34 0.98622 0.00084 0.00000 0.02669 0.02673 1.01294 D35 3.05219 0.00042 0.00000 0.02838 0.02824 3.08043 D36 -1.20008 0.00028 0.00000 0.02067 0.02064 -1.17943 D37 2.84863 0.00005 0.00000 -0.01287 -0.01270 2.83593 D38 -1.36858 -0.00038 0.00000 -0.01117 -0.01118 -1.37977 D39 0.66233 -0.00051 0.00000 -0.01889 -0.01879 0.64355 D40 -0.83202 0.00102 0.00000 0.06015 0.06049 -0.77153 D41 1.23395 0.00060 0.00000 0.06184 0.06200 1.29596 D42 -3.01832 0.00046 0.00000 0.05413 0.05440 -2.96391 D43 -1.21373 -0.00005 0.00000 0.01256 0.01245 -1.20128 D44 2.81134 0.00044 0.00000 0.03289 0.03269 2.84403 D45 0.75463 -0.00032 0.00000 -0.00044 -0.00012 0.75451 D46 2.98289 0.00008 0.00000 0.02571 0.02544 3.00833 D47 0.72478 0.00058 0.00000 0.04604 0.04568 0.77046 D48 -1.33193 -0.00018 0.00000 0.01270 0.01287 -1.31906 D49 0.86682 -0.00028 0.00000 0.02015 0.01985 0.88667 D50 -1.39129 0.00021 0.00000 0.04048 0.04008 -1.35121 D51 2.83518 -0.00054 0.00000 0.00714 0.00728 2.84246 D52 -2.73299 -0.00043 0.00000 -0.01806 -0.01826 -2.75125 D53 0.66658 -0.00095 0.00000 -0.02527 -0.02551 0.64107 D54 1.66227 0.00075 0.00000 0.02618 0.02592 1.68819 D55 -1.22135 0.00022 0.00000 0.01897 0.01867 -1.20267 D56 -0.14948 0.00057 0.00000 0.05446 0.05467 -0.09481 D57 -3.03310 0.00005 0.00000 0.04725 0.04743 -2.98567 D58 0.16251 0.00018 0.00000 -0.01383 -0.01380 0.14871 D59 2.03417 -0.00090 0.00000 -0.08035 -0.08034 1.95383 D60 -1.73414 0.00032 0.00000 0.01230 0.01237 -1.72177 D61 -1.59076 -0.00013 0.00000 -0.08671 -0.08602 -1.67678 D62 0.28090 -0.00121 0.00000 -0.15323 -0.15256 0.12834 D63 2.79578 0.00001 0.00000 -0.06058 -0.05985 2.73593 D64 1.91651 0.00042 0.00000 -0.00157 -0.00172 1.91479 D65 -2.49501 -0.00066 0.00000 -0.06808 -0.06826 -2.56327 D66 0.01987 0.00056 0.00000 0.02456 0.02445 0.04432 D67 -1.37902 -0.00003 0.00000 0.02473 0.02442 -1.35460 D68 1.75756 -0.00011 0.00000 0.02161 0.02147 1.77902 D69 0.25671 0.00051 0.00000 0.06775 0.06819 0.32490 D70 -2.88990 0.00043 0.00000 0.06464 0.06523 -2.82467 D71 3.06206 -0.00006 0.00000 -0.01413 -0.01410 3.04796 D72 -0.08455 -0.00014 0.00000 -0.01724 -0.01705 -0.10160 D73 1.14519 0.00051 0.00000 0.03242 0.03245 1.17765 D74 -1.97874 0.00037 0.00000 0.02823 0.02848 -1.95025 D75 -3.10653 -0.00062 0.00000 -0.01998 -0.02034 -3.12686 D76 0.05273 -0.00076 0.00000 -0.02417 -0.02431 0.02843 D77 -0.52821 0.00016 0.00000 0.05099 0.05168 -0.47653 D78 2.63105 0.00002 0.00000 0.04680 0.04771 2.67876 D79 0.01551 0.00052 0.00000 0.03038 0.03024 0.04574 D80 2.92459 0.00052 0.00000 0.00676 0.00675 2.93135 D81 -2.87153 0.00001 0.00000 0.02417 0.02399 -2.84755 D82 0.03755 0.00002 0.00000 0.00056 0.00050 0.03806 D83 0.11912 -0.00020 0.00000 0.00244 0.00252 0.12164 D84 -3.02685 -0.00028 0.00000 -0.00036 -0.00018 -3.02704 D85 -0.10794 0.00056 0.00000 0.01271 0.01289 -0.09505 D86 3.04963 0.00044 0.00000 0.00875 0.00917 3.05879 Item Value Threshold Converged? Maximum Force 0.007000 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.147957 0.001800 NO RMS Displacement 0.037719 0.001200 NO Predicted change in Energy=-2.899980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869785 0.735480 1.510233 2 6 0 -1.398707 1.375186 0.238715 3 6 0 -1.477992 -1.342402 0.159586 4 6 0 -1.108854 -0.798642 1.529376 5 1 0 -1.408139 1.182603 2.339076 6 1 0 -1.960259 -1.012161 2.166740 7 6 0 0.268516 0.667422 -1.164575 8 1 0 -0.121449 1.221244 -1.982474 9 6 0 0.279744 -0.718745 -1.038442 10 1 0 -0.000005 -1.418641 -1.787994 11 1 0 -1.374259 -2.402522 0.025497 12 1 0 -1.244036 2.433624 0.143889 13 6 0 -2.395843 -0.637535 -0.580878 14 1 0 -2.955541 -1.120374 -1.358991 15 6 0 -2.368122 0.758093 -0.514428 16 6 0 1.380196 1.210723 -0.354915 17 6 0 1.372019 -1.063787 -0.088752 18 8 0 1.793343 2.321073 -0.237054 19 8 0 1.754253 -2.120597 0.304952 20 8 0 1.939424 0.135011 0.338190 21 1 0 -2.936286 1.330793 -1.222266 22 1 0 0.169204 0.963852 1.670285 23 1 0 -0.261285 -1.321639 1.946468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518467 0.000000 3 C 2.551814 2.719896 0.000000 4 C 1.552756 2.544671 1.519297 0.000000 5 H 1.084770 2.109193 3.336272 2.161139 0.000000 6 H 2.162032 3.119623 2.090528 1.084764 2.269698 7 C 2.907741 2.291241 2.973732 3.362122 3.918182 8 H 3.604855 2.566859 3.605678 4.169892 4.509197 9 C 3.151497 2.972015 2.216721 2.920322 4.227494 10 H 4.034235 3.724163 2.446083 3.552307 5.077600 11 H 3.507990 3.783800 1.073590 2.214616 4.266957 12 H 2.211482 1.073874 3.783299 3.519289 2.531962 13 C 2.930318 2.391037 1.373890 2.476987 3.579747 14 H 4.003376 3.347270 2.130382 3.443317 4.623187 15 C 2.518884 1.373970 2.378804 2.861174 3.040437 16 C 2.960921 2.846357 3.866833 3.712610 3.877266 17 C 3.289346 3.705772 2.874345 2.973780 4.320868 18 O 3.558001 3.363070 4.927475 4.612553 4.264041 19 O 4.061459 4.708083 3.327781 3.382922 5.004949 20 O 3.102564 3.562449 3.727382 3.403326 4.038214 21 H 3.477265 2.121458 3.343966 3.930081 3.878189 22 H 1.075764 2.162622 3.211585 2.181668 1.727178 23 H 2.189135 3.388660 2.161887 1.079752 2.782202 6 7 8 9 10 6 H 0.000000 7 C 4.345813 0.000000 8 H 5.058191 1.061957 0.000000 9 C 3.921339 1.391939 2.194472 0.000000 10 H 4.432577 2.193721 2.649824 1.062987 0.000000 11 H 2.619432 3.679611 4.328183 2.588977 2.478981 12 H 4.059352 2.668213 2.692858 3.695570 4.485502 13 C 2.807041 3.023644 3.254596 2.715644 2.794154 14 H 3.665116 3.691688 3.728805 3.275840 3.001367 15 C 3.238644 2.717126 2.723455 3.076822 3.459498 16 C 4.739051 1.478701 2.214497 2.324016 3.297306 17 C 4.024175 2.317800 3.322348 1.487962 2.212644 18 O 5.565807 2.433096 2.814702 3.489083 4.427977 19 O 4.300289 3.484246 4.463012 2.438047 2.819678 20 O 4.457255 2.309480 3.288249 2.319171 3.270456 21 H 4.234079 3.273247 2.917743 3.818016 4.062165 22 H 2.947153 2.852046 3.673334 3.190699 4.202928 23 H 1.740922 3.730367 4.682136 3.092876 3.744847 11 12 13 14 15 11 H 0.000000 12 H 4.839347 0.000000 13 C 2.127559 3.359160 0.000000 14 H 2.461944 4.221232 1.073246 0.000000 15 C 3.356900 2.122346 1.397484 2.141725 0.000000 16 C 4.559307 2.937837 4.210176 5.024022 3.778916 17 C 3.057337 4.373756 3.823697 4.510486 4.181997 18 O 5.693417 3.063243 5.140122 5.971115 4.453946 19 O 3.153596 5.454961 4.495271 5.094243 5.094332 20 O 4.185373 3.931385 4.498450 5.330769 4.435103 21 H 4.234913 2.438509 2.139573 2.455053 1.073234 22 H 4.052170 2.547030 3.769833 4.825406 3.354598 23 H 2.469241 4.279847 3.378137 4.269144 3.849683 16 17 18 19 20 16 C 0.000000 17 C 2.290045 0.000000 18 O 1.190571 3.414204 0.000000 19 O 3.416582 1.190778 4.474788 0.000000 20 O 1.396527 1.393322 2.265196 2.263440 0.000000 21 H 4.404399 5.057703 4.931601 6.020435 5.257134 22 H 2.372527 2.941479 2.849179 3.726975 2.365403 23 H 3.795218 2.622268 4.717904 2.719430 3.090551 21 22 23 21 H 0.000000 22 H 4.259761 0.000000 23 H 4.922591 2.342022 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 -0.800663 0.584100 1.524690 2 6 0 -1.194602 1.438069 0.332511 3 6 0 -1.554644 -1.220608 -0.114302 4 6 0 -1.200124 -0.903529 1.328625 5 1 0 -1.330277 0.976692 2.386146 6 1 0 -2.100341 -1.102362 1.900280 7 6 0 0.457848 0.738207 -1.092055 8 1 0 0.169991 1.433274 -1.841571 9 6 0 0.317108 -0.645246 -1.153225 10 1 0 0.003649 -1.206590 -1.999734 11 1 0 -1.556137 -2.259261 -0.385950 12 1 0 -0.925079 2.476162 0.386588 13 6 0 -2.354846 -0.328300 -0.785895 14 1 0 -2.922120 -0.641057 -1.641606 15 6 0 -2.184157 1.035162 -0.531341 16 6 0 1.578098 1.045312 -0.177024 17 6 0 1.317753 -1.229485 -0.219734 18 8 0 2.099044 2.078319 0.103993 19 8 0 1.566554 -2.364238 0.041775 20 8 0 1.985580 -0.166535 0.384823 21 1 0 -2.652576 1.754277 -1.175769 22 1 0 0.247141 0.673276 1.751455 23 1 0 -0.434298 -1.566870 1.701925 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2080281 0.8877127 0.6803097 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.6316738442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.93D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005901 -0.003363 -0.000426 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602031147 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0020 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 -0.001624216 0.000121887 0.000446936 2 6 0.003733542 -0.000597540 -0.004232334 3 6 0.000958874 -0.000799574 -0.000688559 4 6 0.000784945 -0.000850826 -0.000159595 5 1 -0.000825300 -0.000158835 -0.000460671 6 1 0.000579447 -0.000236683 0.000800765 7 6 -0.001805504 -0.014053131 0.006518177 8 1 0.000875282 0.000925819 -0.000751021 9 6 -0.000108725 0.013833811 0.001219579 10 1 -0.000193262 -0.000534967 -0.000507352 11 1 -0.000725484 -0.000142956 -0.000014414 12 1 -0.000260144 0.000194898 0.000304590 13 6 0.001145463 0.003503271 -0.000035022 14 1 -0.000486368 0.000195346 0.000504490 15 6 -0.001087436 -0.002434108 0.000094100 16 6 -0.000735322 0.000243561 -0.003060616 17 6 -0.001245675 -0.000470008 -0.001300714 18 8 0.000177745 0.001831109 0.000797165 19 8 -0.000045998 -0.001137651 0.000704462 20 8 -0.000240154 -0.000187890 0.000139912 21 1 0.000026836 0.000073569 0.000191932 22 1 0.000294794 0.001046583 0.000486525 23 1 0.000806661 -0.000365687 -0.000998335 ------------------------------------------------------------------- Cartesian Forces: Max 0.014053131 RMS 0.002755410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010256242 RMS 0.001090169 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03574 0.00128 0.00607 0.01198 0.01500 Eigenvalues --- 0.01547 0.01728 0.02193 0.02433 0.02819 Eigenvalues --- 0.02995 0.03462 0.03787 0.04112 0.04192 Eigenvalues --- 0.04500 0.04603 0.04724 0.04863 0.04895 Eigenvalues --- 0.05523 0.05604 0.06273 0.06654 0.07607 Eigenvalues --- 0.08078 0.08295 0.09157 0.09612 0.10629 Eigenvalues --- 0.11961 0.12313 0.12482 0.13513 0.14300 Eigenvalues --- 0.17181 0.17813 0.20910 0.21280 0.22844 Eigenvalues --- 0.24076 0.25020 0.25450 0.25805 0.27230 Eigenvalues --- 0.29185 0.32907 0.33411 0.36951 0.37506 Eigenvalues --- 0.37638 0.37969 0.38163 0.38194 0.38348 Eigenvalues --- 0.38435 0.38486 0.40217 0.40300 0.40835 Eigenvalues --- 0.62768 1.03410 1.04809 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D78 1 0.61034 0.41084 -0.20073 0.16245 0.15602 R7 D77 D3 D40 D64 1 -0.13875 0.13852 -0.13638 0.12816 -0.12663 RFO step: Lambda0=8.754718458D-05 Lambda=-3.31528932D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.04747709 RMS(Int)= 0.00163987 Iteration 2 RMS(Cart)= 0.00170477 RMS(Int)= 0.00062325 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00062325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86949 -0.00009 0.00000 0.00974 0.00914 2.87863 R2 2.93428 0.00047 0.00000 0.01496 0.01425 2.94853 R3 2.04992 -0.00001 0.00000 -0.00102 -0.00102 2.04890 R4 2.03290 0.00058 0.00000 0.00327 0.00327 2.03617 R5 4.32982 -0.00250 0.00000 -0.16828 -0.16787 4.16195 R6 2.02933 0.00013 0.00000 0.00082 0.00082 2.03015 R7 2.59643 -0.00046 0.00000 -0.01632 -0.01604 2.58038 R8 2.87105 -0.00036 0.00000 -0.00752 -0.00754 2.86352 R9 4.18900 -0.00157 0.00000 0.16684 0.16634 4.35534 R10 2.02879 0.00007 0.00000 -0.00124 -0.00124 2.02755 R11 2.59628 0.00011 0.00000 -0.00275 -0.00214 2.59414 R12 2.04991 0.00006 0.00000 0.00049 0.00049 2.05040 R13 2.04044 0.00042 0.00000 0.00033 0.00033 2.04077 R14 2.00681 0.00074 0.00000 0.00506 0.00506 2.01187 R15 2.63038 -0.01026 0.00000 -0.10221 -0.10200 2.52839 R16 2.79434 -0.00093 0.00000 0.01209 0.01209 2.80643 R17 2.00875 0.00076 0.00000 -0.00022 -0.00022 2.00853 R18 2.81184 -0.00102 0.00000 -0.01562 -0.01546 2.79638 R19 2.02814 -0.00020 0.00000 -0.00035 -0.00035 2.02779 R20 2.64086 -0.00335 0.00000 0.00565 0.00655 2.64741 R21 2.02812 -0.00010 0.00000 0.00009 0.00009 2.02821 R22 2.24985 0.00185 0.00000 -0.00025 -0.00025 2.24960 R23 2.63905 0.00007 0.00000 -0.00667 -0.00692 2.63213 R24 2.25024 0.00123 0.00000 0.00044 0.00044 2.25068 R25 2.63300 -0.00019 0.00000 0.01533 0.01509 2.64809 A1 1.95295 -0.00003 0.00000 0.01303 0.01092 1.96388 A2 1.86847 0.00023 0.00000 -0.01116 -0.01036 1.85811 A3 1.95149 -0.00069 0.00000 -0.00246 -0.00203 1.94947 A4 1.89801 0.00012 0.00000 -0.00774 -0.00701 1.89100 A5 1.93543 0.00037 0.00000 0.00327 0.00383 1.93926 A6 1.85265 0.00002 0.00000 0.00369 0.00335 1.85600 A7 1.70042 -0.00139 0.00000 0.02705 0.02770 1.72812 A8 2.02528 -0.00012 0.00000 -0.00254 -0.00266 2.02262 A9 2.11245 0.00031 0.00000 -0.02152 -0.02331 2.08914 A10 1.71689 0.00091 0.00000 -0.00710 -0.00729 1.70960 A11 1.60975 0.00076 0.00000 0.03433 0.03467 1.64442 A12 2.08966 -0.00029 0.00000 0.00444 0.00446 2.09412 A13 1.76595 -0.00122 0.00000 -0.05003 -0.04996 1.71599 A14 2.02923 -0.00010 0.00000 0.01680 0.01579 2.04501 A15 2.05400 0.00054 0.00000 0.01454 0.01236 2.06636 A16 1.70489 0.00093 0.00000 0.00161 0.00238 1.70727 A17 1.66506 0.00000 0.00000 -0.03384 -0.03402 1.63104 A18 2.09884 -0.00032 0.00000 0.00720 0.00659 2.10543 A19 1.96048 -0.00106 0.00000 0.00698 0.00529 1.96578 A20 1.89923 0.00004 0.00000 -0.00284 -0.00196 1.89727 A21 1.94170 0.00072 0.00000 0.00216 0.00224 1.94394 A22 1.84273 0.00041 0.00000 0.00578 0.00603 1.84876 A23 1.94511 0.00004 0.00000 -0.00634 -0.00556 1.93955 A24 1.86899 -0.00014 0.00000 -0.00620 -0.00645 1.86254 A25 1.61422 -0.00009 0.00000 0.00520 0.00495 1.61916 A26 1.83174 0.00098 0.00000 0.05677 0.05609 1.88783 A27 1.66915 -0.00087 0.00000 -0.00196 -0.00240 1.66676 A28 2.20446 -0.00062 0.00000 0.00252 0.00061 2.20507 A29 2.10153 -0.00116 0.00000 -0.04206 -0.04231 2.05922 A30 1.88621 0.00170 0.00000 0.01049 0.01049 1.89671 A31 1.89943 0.00119 0.00000 -0.02135 -0.02178 1.87765 A32 1.55796 -0.00008 0.00000 -0.04436 -0.04341 1.51456 A33 1.74355 -0.00168 0.00000 -0.03102 -0.03053 1.71302 A34 2.20145 -0.00079 0.00000 0.02744 0.02519 2.22665 A35 1.86992 0.00151 0.00000 0.02478 0.02446 1.89439 A36 2.08353 -0.00056 0.00000 -0.00120 -0.00403 2.07950 A37 2.10404 0.00002 0.00000 -0.00310 -0.00308 2.10096 A38 2.06404 0.00055 0.00000 0.01234 0.01227 2.07631 A39 2.08760 -0.00063 0.00000 -0.00884 -0.00874 2.07887 A40 2.08127 -0.00025 0.00000 -0.00024 -0.00060 2.08068 A41 2.08907 0.00003 0.00000 0.00233 0.00248 2.09155 A42 2.08409 0.00013 0.00000 -0.00332 -0.00307 2.08102 A43 2.28863 0.00055 0.00000 -0.00152 -0.00156 2.28706 A44 1.86480 -0.00102 0.00000 -0.01183 -0.01184 1.85297 A45 2.12973 0.00047 0.00000 0.01325 0.01318 2.14291 A46 2.28162 0.00022 0.00000 0.01488 0.01474 2.29635 A47 1.87025 -0.00081 0.00000 -0.01389 -0.01361 1.85664 A48 2.13124 0.00059 0.00000 -0.00095 -0.00109 2.13015 A49 1.92579 -0.00143 0.00000 -0.00978 -0.00992 1.91587 D1 -1.31385 0.00055 0.00000 0.05378 0.05427 -1.25958 D2 -3.11373 0.00028 0.00000 0.04811 0.04850 -3.06523 D3 0.38153 0.00064 0.00000 0.10686 0.10683 0.48836 D4 2.89145 0.00028 0.00000 0.06277 0.06316 2.95461 D5 1.09157 0.00001 0.00000 0.05711 0.05739 1.14896 D6 -1.69635 0.00037 0.00000 0.11585 0.11572 -1.58063 D7 0.86933 0.00048 0.00000 0.06627 0.06631 0.93564 D8 -0.93054 0.00022 0.00000 0.06061 0.06053 -0.87001 D9 2.56472 0.00058 0.00000 0.11935 0.11887 2.68359 D10 0.25523 -0.00084 0.00000 -0.12642 -0.12674 0.12849 D11 -1.77866 -0.00076 0.00000 -0.13583 -0.13605 -1.91471 D12 2.44946 -0.00104 0.00000 -0.12775 -0.12826 2.32120 D13 2.31557 -0.00050 0.00000 -0.13730 -0.13749 2.17809 D14 0.28169 -0.00041 0.00000 -0.14671 -0.14680 0.13489 D15 -1.77338 -0.00070 0.00000 -0.13863 -0.13901 -1.91239 D16 -1.93682 -0.00019 0.00000 -0.13557 -0.13544 -2.07225 D17 2.31248 -0.00011 0.00000 -0.14497 -0.14475 2.16773 D18 0.25742 -0.00039 0.00000 -0.13690 -0.13696 0.12046 D19 -3.05461 0.00049 0.00000 0.04257 0.04277 -3.01184 D20 0.98261 0.00092 0.00000 0.02263 0.02306 1.00567 D21 -0.94468 -0.00079 0.00000 0.00057 0.00044 -0.94425 D22 -0.99830 0.00024 0.00000 0.04470 0.04488 -0.95343 D23 3.03892 0.00068 0.00000 0.02476 0.02517 3.06409 D24 1.11163 -0.00104 0.00000 0.00270 0.00254 1.11417 D25 1.10460 0.00022 0.00000 0.05495 0.05529 1.15988 D26 -1.14137 0.00065 0.00000 0.03500 0.03558 -1.10579 D27 -3.06866 -0.00107 0.00000 0.01295 0.01295 -3.05570 D28 -0.57867 -0.00033 0.00000 -0.04011 -0.03955 -0.61822 D29 2.81965 0.00003 0.00000 -0.03422 -0.03396 2.78569 D30 1.16744 -0.00145 0.00000 0.00977 0.00995 1.17740 D31 -1.71742 -0.00110 0.00000 0.01566 0.01554 -1.70188 D32 2.92942 0.00001 0.00000 0.02241 0.02292 2.95234 D33 0.04456 0.00037 0.00000 0.02831 0.02851 0.07306 D34 1.01294 0.00011 0.00000 0.03731 0.03629 1.04923 D35 3.08043 -0.00015 0.00000 0.04122 0.04058 3.12101 D36 -1.17943 -0.00006 0.00000 0.03399 0.03358 -1.14585 D37 2.83593 0.00047 0.00000 0.01670 0.01578 2.85171 D38 -1.37977 0.00021 0.00000 0.02061 0.02007 -1.35970 D39 0.64355 0.00030 0.00000 0.01339 0.01307 0.65662 D40 -0.77153 0.00065 0.00000 0.10140 0.10122 -0.67032 D41 1.29596 0.00038 0.00000 0.10531 0.10551 1.40146 D42 -2.96391 0.00047 0.00000 0.09808 0.09851 -2.86540 D43 -1.20128 -0.00084 0.00000 0.02841 0.02745 -1.17384 D44 2.84403 -0.00025 0.00000 0.02280 0.02209 2.86612 D45 0.75451 0.00048 0.00000 0.03524 0.03477 0.78928 D46 3.00833 -0.00069 0.00000 0.02339 0.02282 3.03115 D47 0.77046 -0.00010 0.00000 0.01777 0.01746 0.78792 D48 -1.31906 0.00063 0.00000 0.03022 0.03014 -1.28893 D49 0.88667 -0.00054 0.00000 0.02300 0.02270 0.90937 D50 -1.35121 0.00005 0.00000 0.01738 0.01735 -1.33386 D51 2.84246 0.00078 0.00000 0.02983 0.03002 2.87248 D52 -2.75125 -0.00006 0.00000 -0.02603 -0.02641 -2.77766 D53 0.64107 0.00029 0.00000 -0.02657 -0.02724 0.61383 D54 1.68819 0.00121 0.00000 0.04755 0.04787 1.73606 D55 -1.20267 0.00156 0.00000 0.04701 0.04704 -1.15564 D56 -0.09481 0.00019 0.00000 0.06493 0.06470 -0.03010 D57 -2.98567 0.00054 0.00000 0.06439 0.06387 -2.92180 D58 0.14871 -0.00038 0.00000 -0.03894 -0.03931 0.10940 D59 1.95383 0.00009 0.00000 -0.10195 -0.10340 1.85043 D60 -1.72177 0.00034 0.00000 -0.00565 -0.00587 -1.72764 D61 -1.67678 -0.00078 0.00000 -0.09405 -0.09409 -1.77087 D62 0.12834 -0.00031 0.00000 -0.15707 -0.15817 -0.02983 D63 2.73593 -0.00006 0.00000 -0.06076 -0.06065 2.67528 D64 1.91479 -0.00039 0.00000 -0.01570 -0.01552 1.89927 D65 -2.56327 0.00008 0.00000 -0.07871 -0.07961 -2.64288 D66 0.04432 0.00034 0.00000 0.01760 0.01792 0.06223 D67 -1.35460 0.00104 0.00000 0.06579 0.06555 -1.28905 D68 1.77902 0.00055 0.00000 0.05033 0.04979 1.82881 D69 0.32490 0.00022 0.00000 0.06383 0.06320 0.38810 D70 -2.82467 -0.00027 0.00000 0.04836 0.04744 -2.77723 D71 3.04796 -0.00004 0.00000 0.00348 0.00376 3.05172 D72 -0.10160 -0.00053 0.00000 -0.01199 -0.01200 -0.11360 D73 1.17765 -0.00112 0.00000 0.01430 0.01506 1.19271 D74 -1.95025 -0.00108 0.00000 0.01083 0.01140 -1.93885 D75 -3.12686 -0.00002 0.00000 -0.01383 -0.01395 -3.14081 D76 0.02843 0.00002 0.00000 -0.01730 -0.01761 0.01081 D77 -0.47653 0.00007 0.00000 0.08439 0.08360 -0.39293 D78 2.67876 0.00011 0.00000 0.08092 0.07994 2.75870 D79 0.04574 -0.00001 0.00000 0.00319 0.00315 0.04890 D80 2.93135 -0.00038 0.00000 -0.00185 -0.00158 2.92977 D81 -2.84755 0.00024 0.00000 0.00184 0.00155 -2.84600 D82 0.03806 -0.00013 0.00000 -0.00320 -0.00318 0.03487 D83 0.12164 0.00033 0.00000 -0.00100 -0.00127 0.12037 D84 -3.02704 -0.00011 0.00000 -0.01481 -0.01548 -3.04251 D85 -0.09505 -0.00025 0.00000 0.01039 0.01033 -0.08472 D86 3.05879 -0.00021 0.00000 0.00711 0.00693 3.06573 Item Value Threshold Converged? Maximum Force 0.010256 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.174387 0.001800 NO RMS Displacement 0.047561 0.001200 NO Predicted change in Energy=-2.386519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.887520 0.751937 1.495216 2 6 0 -1.357947 1.366710 0.183269 3 6 0 -1.514188 -1.361609 0.195043 4 6 0 -1.075193 -0.796624 1.530794 5 1 0 -1.500421 1.188016 2.276076 6 1 0 -1.869584 -1.034884 2.230405 7 6 0 0.258960 0.653783 -1.131244 8 1 0 -0.083371 1.235904 -1.954283 9 6 0 0.292441 -0.682091 -1.064398 10 1 0 -0.035173 -1.376274 -1.799562 11 1 0 -1.403719 -2.418960 0.050158 12 1 0 -1.186421 2.421312 0.071331 13 6 0 -2.412283 -0.642996 -0.554281 14 1 0 -2.995333 -1.127208 -1.313922 15 6 0 -2.346805 0.756269 -0.533710 16 6 0 1.365475 1.199123 -0.304353 17 6 0 1.364442 -1.079477 -0.124902 18 8 0 1.747878 2.315668 -0.148666 19 8 0 1.744449 -2.149809 0.233554 20 8 0 1.932310 0.109397 0.352352 21 1 0 -2.906239 1.317882 -1.257285 22 1 0 0.130173 1.024815 1.720679 23 1 0 -0.185798 -1.292829 1.889964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523303 0.000000 3 C 2.559343 2.732814 0.000000 4 C 1.560297 2.564329 1.515308 0.000000 5 H 1.084230 2.105248 3.291120 2.162188 0.000000 6 H 2.167413 3.196903 2.091831 1.085026 2.253808 7 C 2.867463 2.202407 2.994144 3.312113 3.871777 8 H 3.574902 2.492144 3.662501 4.154593 4.461643 9 C 3.162335 2.911707 2.304744 2.935739 4.227342 10 H 4.013894 3.633912 2.483174 3.536794 5.033226 11 H 3.522675 3.788286 1.072934 2.220853 4.239615 12 H 2.214409 1.074308 3.799109 3.535183 2.545686 13 C 2.910528 2.386320 1.372757 2.481723 3.492136 14 H 3.983128 3.337999 2.127371 3.447990 4.525827 15 C 2.499214 1.365480 2.389506 2.879349 2.966086 16 C 2.917946 2.771802 3.885769 3.647962 3.856435 17 C 3.324183 3.672901 2.910065 2.961951 4.371917 18 O 3.477488 3.264483 4.927634 4.525116 4.207424 19 O 4.115723 4.689701 3.352829 3.385901 5.083518 20 O 3.109733 3.526360 3.750594 3.354799 4.080168 21 H 3.460027 2.115370 3.350631 3.949335 3.804975 22 H 1.077495 2.166799 3.275135 2.192396 1.730299 23 H 2.197568 3.370443 2.154556 1.079929 2.834062 6 7 8 9 10 6 H 0.000000 7 C 4.322382 0.000000 8 H 5.085140 1.064635 0.000000 9 C 3.956582 1.337964 2.147518 0.000000 10 H 4.440974 2.157382 2.617201 1.062869 0.000000 11 H 2.624152 3.688084 4.372544 2.671313 2.526179 12 H 4.132022 2.580595 2.593265 3.620500 4.387172 13 C 2.864013 3.024907 3.303650 2.752686 2.781919 14 H 3.719958 3.714259 3.804456 3.327138 3.010054 15 C 3.328108 2.675362 2.714997 3.052233 3.390246 16 C 4.677755 1.485099 2.196082 2.295220 3.290918 17 C 4.001048 2.288887 3.286911 1.479782 2.202612 18 O 5.474688 2.438072 2.789196 3.455925 4.419861 19 O 4.276881 3.453908 4.426128 2.438688 2.810511 20 O 4.392137 2.301633 3.263825 2.307120 3.272453 21 H 4.332914 3.236572 2.908799 3.777387 3.974363 22 H 2.915683 2.878839 3.687208 3.270552 4.264348 23 H 1.737116 3.621437 4.602523 3.054499 3.693543 11 12 13 14 15 11 H 0.000000 12 H 4.845194 0.000000 13 C 2.129928 3.359183 0.000000 14 H 2.462229 4.216999 1.073062 0.000000 15 C 3.363390 2.117766 1.400948 2.139347 0.000000 16 C 4.569972 2.854305 4.210382 5.044570 3.745630 17 C 3.080192 4.336004 3.826033 4.519257 4.160582 18 O 5.691116 2.944430 5.121050 5.975722 4.398455 19 O 3.164971 5.432446 4.491056 5.089786 5.076647 20 O 4.196785 3.892353 4.501507 5.346712 4.417508 21 H 4.234496 2.437325 2.140853 2.447368 1.073283 22 H 4.123476 2.530607 3.797514 4.858887 3.360030 23 H 2.477174 4.254823 3.369547 4.264481 3.839655 16 17 18 19 20 16 C 0.000000 17 C 2.285656 0.000000 18 O 1.190438 3.416811 0.000000 19 O 3.412962 1.191011 4.481806 0.000000 20 O 1.392863 1.401309 2.269948 2.270114 0.000000 21 H 4.378324 5.026762 4.887271 5.989689 5.240508 22 H 2.378467 3.059025 2.788856 3.859490 2.440903 23 H 3.664873 2.551166 4.573441 2.684020 2.969322 21 22 23 21 H 0.000000 22 H 4.263092 0.000000 23 H 4.911394 2.345201 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 -0.807424 0.643634 1.497855 2 6 0 -1.160923 1.432688 0.243708 3 6 0 -1.576445 -1.253605 -0.038155 4 6 0 -1.142952 -0.874214 1.363381 5 1 0 -1.408735 1.056295 2.300159 6 1 0 -1.985476 -1.102758 2.007742 7 6 0 0.435300 0.700993 -1.085687 8 1 0 0.185274 1.395128 -1.853224 9 6 0 0.338629 -0.631435 -1.159422 10 1 0 -0.021957 -1.211054 -1.974106 11 1 0 -1.561028 -2.296358 -0.290374 12 1 0 -0.885209 2.470997 0.249535 13 6 0 -2.369356 -0.376827 -0.736020 14 1 0 -2.962962 -0.720802 -1.561112 15 6 0 -2.171955 0.999620 -0.565492 16 6 0 1.552472 1.046746 -0.170317 17 6 0 1.326970 -1.226896 -0.232944 18 8 0 2.032414 2.098154 0.114882 19 8 0 1.587790 -2.360585 0.022458 20 8 0 1.984558 -0.155096 0.385512 21 1 0 -2.644088 1.684811 -1.243385 22 1 0 0.221091 0.789890 1.783795 23 1 0 -0.320916 -1.490158 1.696722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2094297 0.8986690 0.6849742 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9943828880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009152 -0.002363 -0.004786 Ang= 1.21 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601539560 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0017 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 -0.000473625 -0.000185679 -0.000512969 2 6 -0.000000052 0.002543126 0.006628172 3 6 -0.005738170 0.006691523 -0.003980377 4 6 0.002490789 -0.000600891 0.000161426 5 1 -0.000282060 0.000230691 -0.000510565 6 1 0.000452167 0.000036061 0.000302451 7 6 0.003589819 0.036804688 -0.008626071 8 1 -0.001368005 -0.000340474 0.000622796 9 6 0.001823608 -0.038009409 0.001789392 10 1 -0.000272202 0.000673788 -0.000599893 11 1 -0.001162975 -0.000417527 0.000933384 12 1 0.000093385 -0.000048828 0.000353048 13 6 0.003543966 -0.003235887 0.002294809 14 1 0.000055825 -0.000250011 -0.000064846 15 6 -0.004698784 -0.002820994 -0.002286507 16 6 -0.000327610 -0.001005993 0.001911620 17 6 0.001316565 0.000674236 0.001896404 18 8 0.000235485 -0.000061609 -0.000284548 19 8 -0.000417184 0.000344426 -0.000099476 20 8 0.000915420 -0.000743701 0.000111205 21 1 0.000122916 -0.000311655 -0.000415467 22 1 -0.000334321 0.000105405 0.000656525 23 1 0.000435041 -0.000071285 -0.000280513 ------------------------------------------------------------------- Cartesian Forces: Max 0.038009409 RMS 0.006732808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028492198 RMS 0.002688165 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03588 -0.00607 0.00642 0.01271 0.01516 Eigenvalues --- 0.01554 0.01733 0.02191 0.02454 0.02827 Eigenvalues --- 0.03004 0.03448 0.03783 0.04133 0.04174 Eigenvalues --- 0.04520 0.04610 0.04688 0.04879 0.04891 Eigenvalues --- 0.05507 0.05661 0.06429 0.06687 0.07628 Eigenvalues --- 0.08091 0.08290 0.09201 0.09638 0.10618 Eigenvalues --- 0.11958 0.12326 0.12476 0.13505 0.14760 Eigenvalues --- 0.17209 0.17800 0.21210 0.21752 0.23062 Eigenvalues --- 0.24309 0.25097 0.25493 0.25829 0.27732 Eigenvalues --- 0.29235 0.32957 0.33400 0.36951 0.37507 Eigenvalues --- 0.37639 0.37971 0.38163 0.38196 0.38350 Eigenvalues --- 0.38441 0.38486 0.40223 0.40301 0.41174 Eigenvalues --- 0.62856 1.03410 1.04808 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D78 D28 1 0.60481 0.41477 -0.20649 0.15831 0.15819 D77 R7 D40 D59 D3 1 0.14099 -0.13668 0.13526 -0.12915 -0.12883 RFO step: Lambda0=1.209965503D-05 Lambda=-1.00430706D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05454951 RMS(Int)= 0.00230548 Iteration 2 RMS(Cart)= 0.00264689 RMS(Int)= 0.00072085 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00072085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87863 -0.00063 0.00000 0.00264 0.00254 2.88117 R2 2.94853 0.00010 0.00000 -0.00215 -0.00244 2.94609 R3 2.04890 -0.00012 0.00000 -0.00021 -0.00021 2.04868 R4 2.03617 -0.00015 0.00000 0.00179 0.00179 2.03796 R5 4.16195 0.00333 0.00000 -0.08834 -0.08924 4.07270 R6 2.03015 -0.00007 0.00000 -0.00059 -0.00059 2.02956 R7 2.58038 0.00639 0.00000 0.03829 0.03831 2.61870 R8 2.86352 0.00105 0.00000 -0.00487 -0.00502 2.85850 R9 4.35534 0.00039 0.00000 0.06189 0.06295 4.41829 R10 2.02755 0.00017 0.00000 0.00293 0.00293 2.03048 R11 2.59414 -0.00347 0.00000 -0.03467 -0.03469 2.55945 R12 2.05040 -0.00014 0.00000 -0.00003 -0.00003 2.05038 R13 2.04077 0.00030 0.00000 -0.00173 -0.00173 2.03904 R14 2.01187 -0.00023 0.00000 -0.00203 -0.00203 2.00984 R15 2.52839 0.02849 0.00000 0.19286 0.19344 2.72183 R16 2.80643 -0.00008 0.00000 0.00453 0.00474 2.81117 R17 2.00853 0.00006 0.00000 -0.00258 -0.00258 2.00595 R18 2.79638 0.00046 0.00000 -0.00913 -0.00907 2.78731 R19 2.02779 0.00013 0.00000 0.00053 0.00053 2.02832 R20 2.64741 0.00228 0.00000 -0.00970 -0.00969 2.63772 R21 2.02821 0.00005 0.00000 -0.00033 -0.00033 2.02788 R22 2.24960 -0.00002 0.00000 0.00070 0.00070 2.25030 R23 2.63213 0.00365 0.00000 -0.01161 -0.01196 2.62017 R24 2.25068 -0.00047 0.00000 0.00132 0.00132 2.25200 R25 2.64809 0.00258 0.00000 -0.00359 -0.00393 2.64416 A1 1.96388 0.00069 0.00000 0.00452 0.00103 1.96491 A2 1.85811 -0.00037 0.00000 -0.01976 -0.01916 1.83895 A3 1.94947 -0.00019 0.00000 0.00835 0.00977 1.95923 A4 1.89100 -0.00070 0.00000 -0.00479 -0.00340 1.88761 A5 1.93926 0.00044 0.00000 0.00686 0.00735 1.94661 A6 1.85600 0.00004 0.00000 0.00300 0.00254 1.85854 A7 1.72812 0.00157 0.00000 0.05353 0.05302 1.78115 A8 2.02262 -0.00011 0.00000 -0.01504 -0.01452 2.00811 A9 2.08914 -0.00161 0.00000 -0.02367 -0.02606 2.06308 A10 1.70960 -0.00147 0.00000 -0.02723 -0.02652 1.68308 A11 1.64442 0.00005 0.00000 0.03615 0.03695 1.68137 A12 2.09412 0.00166 0.00000 0.01278 0.01234 2.10646 A13 1.71599 0.00053 0.00000 -0.01933 -0.02010 1.69589 A14 2.04501 -0.00034 0.00000 -0.02462 -0.02436 2.02065 A15 2.06636 -0.00019 0.00000 0.04086 0.04007 2.10643 A16 1.70727 -0.00184 0.00000 -0.02036 -0.02104 1.68624 A17 1.63104 0.00211 0.00000 0.02231 0.02297 1.65401 A18 2.10543 0.00022 0.00000 -0.00926 -0.00896 2.09647 A19 1.96578 0.00127 0.00000 -0.00888 -0.01226 1.95352 A20 1.89727 -0.00151 0.00000 -0.00208 -0.00122 1.89605 A21 1.94394 0.00060 0.00000 0.01192 0.01309 1.95703 A22 1.84876 -0.00034 0.00000 0.00874 0.01000 1.85877 A23 1.93955 -0.00038 0.00000 -0.00031 0.00056 1.94011 A24 1.86254 0.00020 0.00000 -0.00982 -0.01034 1.85220 A25 1.61916 0.00081 0.00000 0.03903 0.03933 1.65850 A26 1.88783 -0.00334 0.00000 0.00743 0.00692 1.89475 A27 1.66676 0.00260 0.00000 0.02277 0.02288 1.68964 A28 2.20507 0.00125 0.00000 -0.01793 -0.01837 2.18670 A29 2.05922 0.00213 0.00000 0.02481 0.02262 2.08185 A30 1.89671 -0.00316 0.00000 -0.04119 -0.04121 1.85550 A31 1.87765 -0.00270 0.00000 -0.06158 -0.06167 1.81597 A32 1.51456 0.00049 0.00000 0.01588 0.01491 1.52947 A33 1.71302 0.00294 0.00000 0.00926 0.00778 1.72080 A34 2.22665 0.00072 0.00000 -0.01121 -0.01158 2.21506 A35 1.89439 -0.00268 0.00000 -0.02323 -0.02369 1.87070 A36 2.07950 0.00191 0.00000 0.05367 0.05349 2.13299 A37 2.10096 -0.00093 0.00000 -0.00398 -0.00377 2.09719 A38 2.07631 0.00129 0.00000 0.00326 0.00265 2.07897 A39 2.07887 0.00000 0.00000 0.00407 0.00442 2.08329 A40 2.08068 -0.00055 0.00000 -0.01812 -0.01864 2.06204 A41 2.09155 0.00054 0.00000 0.00525 0.00541 2.09696 A42 2.08102 0.00024 0.00000 0.00842 0.00866 2.08969 A43 2.28706 -0.00021 0.00000 -0.01532 -0.01551 2.27155 A44 1.85297 0.00046 0.00000 0.02210 0.02247 1.87543 A45 2.14291 -0.00025 0.00000 -0.00677 -0.00694 2.13597 A46 2.29635 -0.00033 0.00000 -0.00455 -0.00462 2.29173 A47 1.85664 0.00025 0.00000 0.01667 0.01682 1.87346 A48 2.13015 0.00009 0.00000 -0.01212 -0.01220 2.11796 A49 1.91587 0.00525 0.00000 0.02256 0.02228 1.93815 D1 -1.25958 -0.00158 0.00000 0.06551 0.06673 -1.19286 D2 -3.06523 -0.00071 0.00000 0.07218 0.07332 -2.99192 D3 0.48836 -0.00099 0.00000 0.13451 0.13457 0.62293 D4 2.95461 -0.00088 0.00000 0.08132 0.08222 3.03683 D5 1.14896 -0.00001 0.00000 0.08798 0.08881 1.23777 D6 -1.58063 -0.00029 0.00000 0.15032 0.15006 -1.43057 D7 0.93564 -0.00061 0.00000 0.08493 0.08540 1.02105 D8 -0.87001 0.00027 0.00000 0.09160 0.09199 -0.77802 D9 2.68359 -0.00001 0.00000 0.15393 0.15325 2.83683 D10 0.12849 -0.00048 0.00000 -0.15396 -0.15343 -0.02494 D11 -1.91471 0.00015 0.00000 -0.15816 -0.15774 -2.07245 D12 2.32120 0.00048 0.00000 -0.15183 -0.15196 2.16924 D13 2.17809 -0.00099 0.00000 -0.17871 -0.17850 1.99959 D14 0.13489 -0.00035 0.00000 -0.18291 -0.18281 -0.04792 D15 -1.91239 -0.00002 0.00000 -0.17658 -0.17703 -2.08942 D16 -2.07225 -0.00112 0.00000 -0.17408 -0.17331 -2.24557 D17 2.16773 -0.00048 0.00000 -0.17828 -0.17762 1.99011 D18 0.12046 -0.00015 0.00000 -0.17195 -0.17184 -0.05139 D19 -3.01184 -0.00014 0.00000 0.01471 0.01515 -2.99670 D20 1.00567 -0.00077 0.00000 0.01376 0.01387 1.01954 D21 -0.94425 0.00240 0.00000 0.04751 0.04769 -0.89656 D22 -0.95343 -0.00024 0.00000 0.00511 0.00537 -0.94805 D23 3.06409 -0.00088 0.00000 0.00417 0.00410 3.06819 D24 1.11417 0.00230 0.00000 0.03792 0.03792 1.15209 D25 1.15988 0.00122 0.00000 0.02106 0.02066 1.18055 D26 -1.10579 0.00059 0.00000 0.02012 0.01939 -1.08640 D27 -3.05570 0.00376 0.00000 0.05387 0.05320 -3.00250 D28 -0.61822 0.00100 0.00000 -0.05727 -0.05617 -0.67439 D29 2.78569 -0.00002 0.00000 -0.03939 -0.03868 2.74702 D30 1.17740 0.00253 0.00000 0.02222 0.02154 1.19894 D31 -1.70188 0.00152 0.00000 0.04010 0.03904 -1.66284 D32 2.95234 0.00117 0.00000 0.01468 0.01569 2.96803 D33 0.07306 0.00015 0.00000 0.03256 0.03318 0.10625 D34 1.04923 0.00340 0.00000 0.12106 0.12089 1.17013 D35 3.12101 0.00205 0.00000 0.11914 0.11886 -3.04331 D36 -1.14585 0.00191 0.00000 0.11230 0.11256 -1.03330 D37 2.85171 0.00147 0.00000 0.07998 0.08001 2.93172 D38 -1.35970 0.00013 0.00000 0.07805 0.07798 -1.28172 D39 0.65662 -0.00002 0.00000 0.07122 0.07168 0.72829 D40 -0.67032 0.00069 0.00000 0.09683 0.09674 -0.57358 D41 1.40146 -0.00066 0.00000 0.09490 0.09471 1.49617 D42 -2.86540 -0.00080 0.00000 0.08807 0.08840 -2.77701 D43 -1.17384 0.00018 0.00000 -0.01139 -0.01037 -1.18420 D44 2.86612 -0.00028 0.00000 0.00593 0.00687 2.87300 D45 0.78928 -0.00233 0.00000 -0.05054 -0.04958 0.73969 D46 3.03115 0.00085 0.00000 0.02375 0.02379 3.05494 D47 0.78792 0.00039 0.00000 0.04107 0.04103 0.82896 D48 -1.28893 -0.00165 0.00000 -0.01540 -0.01542 -1.30435 D49 0.90937 0.00049 0.00000 0.03194 0.03192 0.94129 D50 -1.33386 0.00003 0.00000 0.04926 0.04916 -1.28470 D51 2.87248 -0.00202 0.00000 -0.00721 -0.00729 2.86518 D52 -2.77766 0.00036 0.00000 -0.00072 -0.00081 -2.77847 D53 0.61383 -0.00124 0.00000 -0.01653 -0.01694 0.59689 D54 1.73606 -0.00141 0.00000 0.00197 0.00151 1.73757 D55 -1.15564 -0.00301 0.00000 -0.01385 -0.01462 -1.17026 D56 -0.03010 -0.00059 0.00000 0.01382 0.01384 -0.01626 D57 -2.92180 -0.00218 0.00000 -0.00199 -0.00229 -2.92409 D58 0.10940 0.00062 0.00000 -0.02397 -0.02342 0.08598 D59 1.85043 -0.00064 0.00000 -0.05920 -0.05855 1.79188 D60 -1.72764 -0.00043 0.00000 0.00200 0.00188 -1.72576 D61 -1.77087 0.00172 0.00000 -0.07358 -0.07242 -1.84328 D62 -0.02983 0.00045 0.00000 -0.10881 -0.10755 -0.13738 D63 2.67528 0.00067 0.00000 -0.04761 -0.04712 2.62816 D64 1.89927 0.00086 0.00000 -0.01200 -0.01187 1.88740 D65 -2.64288 -0.00040 0.00000 -0.04723 -0.04701 -2.68989 D66 0.06223 -0.00018 0.00000 0.01397 0.01342 0.07566 D67 -1.28905 -0.00237 0.00000 -0.01482 -0.01565 -1.30470 D68 1.82881 -0.00235 0.00000 -0.01417 -0.01477 1.81404 D69 0.38810 0.00029 0.00000 0.04600 0.04689 0.43499 D70 -2.77723 0.00031 0.00000 0.04665 0.04777 -2.72946 D71 3.05172 0.00094 0.00000 -0.02229 -0.02192 3.02980 D72 -0.11360 0.00096 0.00000 -0.02164 -0.02104 -0.13465 D73 1.19271 0.00184 0.00000 0.06788 0.06785 1.26056 D74 -1.93885 0.00199 0.00000 0.06761 0.06783 -1.87102 D75 -3.14081 -0.00065 0.00000 -0.00225 -0.00245 3.13992 D76 0.01081 -0.00050 0.00000 -0.00252 -0.00247 0.00834 D77 -0.39293 -0.00067 0.00000 0.03623 0.03684 -0.35609 D78 2.75870 -0.00051 0.00000 0.03596 0.03682 2.79552 D79 0.04890 0.00009 0.00000 0.00464 0.00461 0.05351 D80 2.92977 0.00114 0.00000 -0.01357 -0.01328 2.91649 D81 -2.84600 -0.00135 0.00000 -0.00980 -0.01021 -2.85620 D82 0.03487 -0.00030 0.00000 -0.02802 -0.02809 0.00678 D83 0.12037 -0.00058 0.00000 0.02471 0.02498 0.14535 D84 -3.04251 -0.00056 0.00000 0.02510 0.02559 -3.01692 D85 -0.08472 0.00084 0.00000 -0.01321 -0.01298 -0.09770 D86 3.06573 0.00098 0.00000 -0.01348 -0.01303 3.05270 Item Value Threshold Converged? Maximum Force 0.028492 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.276579 0.001800 NO RMS Displacement 0.054665 0.001200 NO Predicted change in Energy=-7.734252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932558 0.773297 1.501610 2 6 0 -1.338162 1.367004 0.157158 3 6 0 -1.539053 -1.334605 0.209761 4 6 0 -1.029981 -0.782515 1.522833 5 1 0 -1.646780 1.166204 2.216327 6 1 0 -1.750325 -1.074503 2.279866 7 6 0 0.259191 0.702999 -1.128288 8 1 0 -0.044020 1.287759 -1.963320 9 6 0 0.307333 -0.736112 -1.093765 10 1 0 -0.054938 -1.404100 -1.834940 11 1 0 -1.442503 -2.396937 0.080754 12 1 0 -1.150181 2.418890 0.049154 13 6 0 -2.431932 -0.638115 -0.533255 14 1 0 -3.035379 -1.142361 -1.263769 15 6 0 -2.364203 0.756005 -0.545861 16 6 0 1.381304 1.179174 -0.275587 17 6 0 1.375574 -1.113842 -0.149438 18 8 0 1.790719 2.281993 -0.090660 19 8 0 1.775127 -2.180633 0.200536 20 8 0 1.922619 0.070340 0.356821 21 1 0 -2.919015 1.309151 -1.279189 22 1 0 0.039480 1.113425 1.821757 23 1 0 -0.096183 -1.244458 1.803731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524649 0.000000 3 C 2.545576 2.709578 0.000000 4 C 1.559004 2.565244 1.512651 0.000000 5 H 1.084116 2.091827 3.208108 2.158444 0.000000 6 H 2.165361 3.261400 2.097052 1.085013 2.243998 7 C 2.888178 2.155182 3.029173 3.301084 3.877335 8 H 3.613850 2.485460 3.719435 4.172699 4.478064 9 C 3.248325 2.948824 2.338058 2.938902 4.288831 10 H 4.079687 3.646113 2.527495 3.551298 5.055016 11 H 3.511304 3.766162 1.074484 2.203661 4.159131 12 H 2.205667 1.073995 3.777001 3.526354 2.551954 13 C 2.894975 2.386107 1.354401 2.492752 3.381158 14 H 3.967231 3.346116 2.108848 3.451993 4.400994 15 C 2.498408 1.385754 2.371178 2.902875 2.883164 16 C 2.945696 2.760081 3.883700 3.591216 3.921619 17 C 3.408039 3.689575 2.944964 2.948383 4.464311 18 O 3.496817 3.269330 4.925181 4.466645 4.287607 19 O 4.213081 4.720189 3.420474 3.401740 5.193667 20 O 3.155429 3.514811 3.738806 3.287065 4.171246 21 H 3.459190 2.136712 3.333273 3.974273 3.722586 22 H 1.078443 2.175567 3.329136 2.197201 1.732612 23 H 2.205025 3.327680 2.151916 1.079016 2.895838 6 7 8 9 10 6 H 0.000000 7 C 4.337417 0.000000 8 H 5.147464 1.063560 0.000000 9 C 3.966088 1.440330 2.230612 0.000000 10 H 4.462578 2.244528 2.694941 1.061503 0.000000 11 H 2.584508 3.737265 4.439705 2.683237 2.565336 12 H 4.188084 2.513360 2.559902 3.658504 4.400525 13 C 2.927230 3.065093 3.384701 2.797740 2.816242 14 H 3.770056 3.778611 3.917024 3.371596 3.045944 15 C 3.422330 2.687792 2.770415 3.108652 3.414746 16 C 4.627797 1.487608 2.211738 2.343320 3.341808 17 C 3.959080 2.346352 3.327627 1.474982 2.229693 18 O 5.424431 2.432174 2.803859 3.509361 4.476186 19 O 4.239806 3.518404 4.474518 2.432339 2.845225 20 O 4.301081 2.317929 3.276100 2.315969 3.299776 21 H 4.440104 3.239010 2.955349 3.824501 3.984160 22 H 2.863616 2.986550 3.790009 3.463062 4.440527 23 H 1.729675 3.537742 4.539330 2.969297 3.642405 11 12 13 14 15 11 H 0.000000 12 H 4.824794 0.000000 13 C 2.109368 3.365615 0.000000 14 H 2.432891 4.237953 1.073342 0.000000 15 C 3.344133 2.143146 1.395822 2.137678 0.000000 16 C 4.570496 2.837388 4.231986 5.086562 3.779013 17 C 3.104977 4.347306 3.856259 4.549622 4.199930 18 O 5.689947 2.947402 5.153029 6.032711 4.449631 19 O 3.227117 5.453068 4.540612 5.134508 5.129815 20 O 4.181832 3.879748 4.500696 5.355250 4.434165 21 H 4.214810 2.474832 2.141381 2.454321 1.073107 22 H 4.189273 2.502329 3.836907 4.905487 3.392794 23 H 2.471727 4.196376 3.359298 4.249571 3.829667 16 17 18 19 20 16 C 0.000000 17 C 2.296490 0.000000 18 O 1.190810 3.421621 0.000000 19 O 3.416151 1.191708 4.472143 0.000000 20 O 1.386533 1.399229 2.260319 2.261207 0.000000 21 H 4.417789 5.058728 4.953849 6.033502 5.258575 22 H 2.490715 3.260594 2.844244 4.060990 2.603897 23 H 3.518597 2.449081 4.425491 2.635993 2.810304 21 22 23 21 H 0.000000 22 H 4.290323 0.000000 23 H 4.898337 2.361852 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 -0.877402 0.678472 1.490604 2 6 0 -1.196952 1.402345 0.187358 3 6 0 -1.556598 -1.277371 0.009615 4 6 0 -1.065952 -0.865116 1.379807 5 1 0 -1.593892 1.055350 2.211654 6 1 0 -1.830008 -1.172658 2.086128 7 6 0 0.406212 0.747842 -1.095724 8 1 0 0.169145 1.415471 -1.888964 9 6 0 0.369170 -0.689610 -1.178858 10 1 0 -0.003263 -1.272262 -1.984214 11 1 0 -1.517271 -2.329746 -0.203637 12 1 0 -0.944134 2.446060 0.172976 13 6 0 -2.378869 -0.469985 -0.702003 14 1 0 -2.982769 -0.875861 -1.491074 15 6 0 -2.229677 0.913861 -0.596975 16 6 0 1.521306 1.084251 -0.170320 17 6 0 1.377373 -1.206822 -0.234616 18 8 0 1.986983 2.141485 0.118520 19 8 0 1.700717 -2.320773 0.038749 20 8 0 1.973012 -0.102966 0.385513 21 1 0 -2.723402 1.557206 -1.299755 22 1 0 0.100070 0.931654 1.869402 23 1 0 -0.171843 -1.404389 1.651888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039604 0.8874444 0.6781373 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5886169880 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.008703 -0.000380 -0.015761 Ang= 2.06 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.599295547 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0022 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 -0.002109465 -0.000476441 0.000479642 2 6 0.006261881 -0.002276001 -0.003409262 3 6 0.022432236 -0.013616275 0.005154823 4 6 0.000162910 0.001505744 0.000537102 5 1 0.000505279 0.000504967 0.000589338 6 1 -0.000429624 0.000099626 -0.000078781 7 6 -0.001114868 -0.045872604 0.006747178 8 1 -0.000345681 0.000462992 -0.000660123 9 6 -0.012398982 0.045819916 0.009840433 10 1 0.002965095 -0.000274824 -0.001839248 11 1 -0.001758710 0.000115686 0.000909302 12 1 -0.002881026 0.000681364 -0.000314594 13 6 -0.013325374 0.015843074 -0.010582057 14 1 -0.000395329 0.000414247 0.000204767 15 6 0.004608211 -0.003339391 -0.001394279 16 6 -0.001490543 -0.000208387 -0.002528622 17 6 -0.000857071 0.000446467 -0.005450452 18 8 0.000259298 0.002182229 0.001076419 19 8 -0.000244029 -0.001910562 0.001186947 20 8 -0.000763314 -0.000309883 0.001130162 21 1 -0.000395609 -0.000022548 0.000515503 22 1 0.000890385 0.000164140 -0.001566657 23 1 0.000424331 0.000066464 -0.000547541 ------------------------------------------------------------------- Cartesian Forces: Max 0.045872604 RMS 0.009277094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035522148 RMS 0.003755763 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03722 -0.00438 0.00655 0.01263 0.01514 Eigenvalues --- 0.01549 0.01732 0.02198 0.02457 0.02836 Eigenvalues --- 0.03049 0.03464 0.03794 0.04144 0.04185 Eigenvalues --- 0.04533 0.04610 0.04694 0.04890 0.04923 Eigenvalues --- 0.05527 0.05676 0.06547 0.06785 0.07691 Eigenvalues --- 0.08116 0.08296 0.09278 0.09694 0.10727 Eigenvalues --- 0.11958 0.12394 0.12418 0.13548 0.15112 Eigenvalues --- 0.17378 0.17834 0.21303 0.22207 0.23440 Eigenvalues --- 0.24453 0.25175 0.25506 0.25948 0.29096 Eigenvalues --- 0.29770 0.33091 0.33416 0.36951 0.37519 Eigenvalues --- 0.37642 0.37972 0.38165 0.38202 0.38353 Eigenvalues --- 0.38458 0.38487 0.40227 0.40304 0.42020 Eigenvalues --- 0.63183 1.03410 1.04816 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D3 1 0.62506 0.38866 -0.18572 0.16476 -0.16112 D9 D6 D78 R7 D77 1 -0.14832 -0.14827 0.14307 -0.13704 0.12636 RFO step: Lambda0=9.043464666D-04 Lambda=-8.51765376D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06883124 RMS(Int)= 0.00280743 Iteration 2 RMS(Cart)= 0.00327485 RMS(Int)= 0.00076586 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00076584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88117 -0.00035 0.00000 -0.00598 -0.00544 2.87573 R2 2.94609 -0.00045 0.00000 0.00304 0.00341 2.94950 R3 2.04868 0.00024 0.00000 0.00017 0.00017 2.04885 R4 2.03796 0.00039 0.00000 0.00285 0.00285 2.04082 R5 4.07270 -0.00594 0.00000 0.07997 0.07971 4.15242 R6 2.02956 0.00019 0.00000 0.00130 0.00130 2.03086 R7 2.61870 -0.00305 0.00000 -0.04474 -0.04485 2.57385 R8 2.85850 -0.00014 0.00000 -0.00287 -0.00297 2.85553 R9 4.41829 -0.00779 0.00000 0.11388 0.11347 4.53175 R10 2.03048 -0.00038 0.00000 -0.00269 -0.00269 2.02779 R11 2.55945 0.01678 0.00000 0.07898 0.07972 2.63917 R12 2.05038 0.00020 0.00000 0.00081 0.00081 2.05118 R13 2.03904 0.00020 0.00000 -0.00036 -0.00036 2.03869 R14 2.00984 0.00087 0.00000 0.00314 0.00314 2.01298 R15 2.72183 -0.03552 0.00000 -0.15976 -0.16084 2.56099 R16 2.81117 -0.00012 0.00000 0.00486 0.00502 2.81619 R17 2.00595 0.00045 0.00000 -0.00010 -0.00010 2.00585 R18 2.78731 -0.00187 0.00000 -0.00980 -0.00993 2.77738 R19 2.02832 -0.00011 0.00000 -0.00102 -0.00102 2.02730 R20 2.63772 -0.00862 0.00000 0.00929 0.00995 2.64767 R21 2.02788 -0.00016 0.00000 0.00103 0.00103 2.02890 R22 2.25030 0.00228 0.00000 0.00039 0.00039 2.25069 R23 2.62017 -0.00290 0.00000 -0.00030 -0.00024 2.61992 R24 2.25200 0.00198 0.00000 0.00147 0.00147 2.25347 R25 2.64416 -0.00314 0.00000 0.00648 0.00636 2.65052 A1 1.96491 -0.00036 0.00000 0.00662 0.00403 1.96894 A2 1.83895 0.00023 0.00000 -0.00933 -0.00827 1.83068 A3 1.95923 -0.00058 0.00000 -0.00080 -0.00027 1.95896 A4 1.88761 0.00117 0.00000 -0.00008 0.00034 1.88794 A5 1.94661 -0.00038 0.00000 -0.00055 0.00055 1.94716 A6 1.85854 0.00006 0.00000 0.00347 0.00307 1.86161 A7 1.78115 -0.00386 0.00000 0.00355 0.00371 1.78485 A8 2.00811 -0.00006 0.00000 0.01124 0.01141 2.01952 A9 2.06308 0.00368 0.00000 0.00766 0.00662 2.06970 A10 1.68308 0.00325 0.00000 0.03990 0.03949 1.72257 A11 1.68137 0.00003 0.00000 -0.02566 -0.02591 1.65546 A12 2.10646 -0.00347 0.00000 -0.02760 -0.02676 2.07971 A13 1.69589 -0.00239 0.00000 -0.04090 -0.04197 1.65392 A14 2.02065 0.00050 0.00000 0.01665 0.01775 2.03840 A15 2.10643 0.00032 0.00000 0.00787 0.00436 2.11079 A16 1.68624 0.00365 0.00000 0.03052 0.03070 1.71694 A17 1.65401 -0.00192 0.00000 -0.04860 -0.04745 1.60656 A18 2.09647 -0.00054 0.00000 -0.00244 -0.00221 2.09427 A19 1.95352 -0.00171 0.00000 0.01041 0.00717 1.96069 A20 1.89605 0.00078 0.00000 0.00617 0.00736 1.90341 A21 1.95703 0.00024 0.00000 -0.00549 -0.00495 1.95208 A22 1.85877 0.00091 0.00000 0.01062 0.01104 1.86981 A23 1.94011 -0.00005 0.00000 -0.01245 -0.01098 1.92913 A24 1.85220 -0.00001 0.00000 -0.00890 -0.00934 1.84286 A25 1.65850 -0.00092 0.00000 -0.01477 -0.01457 1.64393 A26 1.89475 0.00399 0.00000 0.02884 0.02775 1.92250 A27 1.68964 -0.00409 0.00000 -0.04125 -0.04090 1.64874 A28 2.18670 -0.00184 0.00000 0.00065 0.00100 2.18770 A29 2.08185 -0.00157 0.00000 -0.01272 -0.01342 2.06842 A30 1.85550 0.00377 0.00000 0.02551 0.02558 1.88108 A31 1.81597 0.00424 0.00000 0.01326 0.01224 1.82822 A32 1.52947 0.00044 0.00000 -0.02016 -0.02010 1.50937 A33 1.72080 -0.00436 0.00000 -0.04834 -0.04743 1.67337 A34 2.21506 -0.00176 0.00000 0.01506 0.01539 2.23045 A35 1.87070 0.00401 0.00000 0.02491 0.02434 1.89504 A36 2.13299 -0.00265 0.00000 -0.02045 -0.02188 2.11111 A37 2.09719 0.00193 0.00000 -0.00420 -0.00422 2.09298 A38 2.07897 -0.00310 0.00000 -0.00387 -0.00431 2.07466 A39 2.08329 0.00077 0.00000 0.00207 0.00229 2.08558 A40 2.06204 0.00133 0.00000 0.01574 0.01446 2.07650 A41 2.09696 -0.00033 0.00000 0.00164 0.00215 2.09912 A42 2.08969 -0.00108 0.00000 -0.01168 -0.01113 2.07856 A43 2.27155 0.00048 0.00000 0.00589 0.00618 2.27773 A44 1.87543 -0.00086 0.00000 -0.01670 -0.01729 1.85814 A45 2.13597 0.00037 0.00000 0.01065 0.01090 2.14688 A46 2.29173 -0.00030 0.00000 0.00681 0.00720 2.29893 A47 1.87346 -0.00013 0.00000 -0.01200 -0.01284 1.86062 A48 2.11796 0.00042 0.00000 0.00507 0.00541 2.12336 A49 1.93815 -0.00694 0.00000 -0.02465 -0.02526 1.91289 D1 -1.19286 0.00228 0.00000 0.10280 0.10289 -1.08997 D2 -2.99192 0.00060 0.00000 0.05129 0.05112 -2.94080 D3 0.62293 0.00129 0.00000 0.07716 0.07664 0.69957 D4 3.03683 0.00091 0.00000 0.10512 0.10544 -3.14091 D5 1.23777 -0.00077 0.00000 0.05361 0.05367 1.29144 D6 -1.43057 -0.00009 0.00000 0.07948 0.07919 -1.35138 D7 1.02105 0.00100 0.00000 0.10683 0.10675 1.12779 D8 -0.77802 -0.00068 0.00000 0.05533 0.05497 -0.72304 D9 2.83683 0.00000 0.00000 0.08120 0.08050 2.91733 D10 -0.02494 0.00025 0.00000 -0.14336 -0.14387 -0.16881 D11 -2.07245 -0.00036 0.00000 -0.16638 -0.16656 -2.23901 D12 2.16924 -0.00098 0.00000 -0.15611 -0.15680 2.01244 D13 1.99959 0.00106 0.00000 -0.15106 -0.15149 1.84810 D14 -0.04792 0.00046 0.00000 -0.17408 -0.17418 -0.22210 D15 -2.08942 -0.00016 0.00000 -0.16380 -0.16442 -2.25384 D16 -2.24557 0.00163 0.00000 -0.14721 -0.14725 -2.39281 D17 1.99011 0.00103 0.00000 -0.17022 -0.16994 1.82018 D18 -0.05139 0.00041 0.00000 -0.15995 -0.16017 -0.21156 D19 -2.99670 0.00066 0.00000 0.03872 0.03768 -2.95902 D20 1.01954 0.00162 0.00000 0.03414 0.03311 1.05265 D21 -0.89656 -0.00182 0.00000 0.01584 0.01561 -0.88094 D22 -0.94805 0.00065 0.00000 0.06328 0.06318 -0.88488 D23 3.06819 0.00161 0.00000 0.05870 0.05860 3.12679 D24 1.15209 -0.00182 0.00000 0.04040 0.04111 1.19320 D25 1.18055 -0.00225 0.00000 0.03780 0.03782 1.21837 D26 -1.08640 -0.00129 0.00000 0.03322 0.03325 -1.05315 D27 -3.00250 -0.00472 0.00000 0.01492 0.01575 -2.98674 D28 -0.67439 -0.00007 0.00000 0.03422 0.03495 -0.63944 D29 2.74702 0.00042 0.00000 0.01350 0.01383 2.76085 D30 1.19894 -0.00353 0.00000 0.02523 0.02563 1.22457 D31 -1.66284 -0.00303 0.00000 0.00452 0.00451 -1.65834 D32 2.96803 -0.00046 0.00000 0.05003 0.05028 3.01831 D33 0.10625 0.00004 0.00000 0.02931 0.02916 0.13541 D34 1.17013 -0.00302 0.00000 0.07344 0.07308 1.24321 D35 -3.04331 -0.00247 0.00000 0.09330 0.09319 -2.95012 D36 -1.03330 -0.00198 0.00000 0.08241 0.08271 -0.95059 D37 2.93172 -0.00001 0.00000 0.09058 0.08954 3.02125 D38 -1.28172 0.00055 0.00000 0.11044 0.10965 -1.17207 D39 0.72829 0.00103 0.00000 0.09955 0.09916 0.82745 D40 -0.57358 0.00068 0.00000 0.15478 0.15409 -0.41949 D41 1.49617 0.00123 0.00000 0.17464 0.17420 1.67037 D42 -2.77701 0.00172 0.00000 0.16375 0.16372 -2.61329 D43 -1.18420 -0.00058 0.00000 0.04804 0.04859 -1.13561 D44 2.87300 0.00054 0.00000 0.03624 0.03665 2.90965 D45 0.73969 0.00335 0.00000 0.06227 0.06192 0.80161 D46 3.05494 -0.00135 0.00000 0.03279 0.03317 3.08811 D47 0.82896 -0.00024 0.00000 0.02099 0.02123 0.85019 D48 -1.30435 0.00257 0.00000 0.04701 0.04650 -1.25785 D49 0.94129 -0.00106 0.00000 0.03920 0.03984 0.98113 D50 -1.28470 0.00006 0.00000 0.02740 0.02790 -1.25680 D51 2.86518 0.00287 0.00000 0.05342 0.05317 2.91835 D52 -2.77847 -0.00124 0.00000 -0.07945 -0.07992 -2.85838 D53 0.59689 0.00061 0.00000 -0.05064 -0.05186 0.54503 D54 1.73757 0.00272 0.00000 -0.00255 -0.00215 1.73542 D55 -1.17026 0.00457 0.00000 0.02626 0.02590 -1.14435 D56 -0.01626 -0.00029 0.00000 -0.00843 -0.00915 -0.02541 D57 -2.92409 0.00156 0.00000 0.02038 0.01890 -2.90518 D58 0.08598 -0.00097 0.00000 -0.05959 -0.05967 0.02631 D59 1.79188 0.00233 0.00000 -0.06995 -0.07061 1.72126 D60 -1.72576 0.00087 0.00000 -0.01983 -0.02027 -1.74603 D61 -1.84328 -0.00208 0.00000 -0.06512 -0.06485 -1.90814 D62 -0.13738 0.00122 0.00000 -0.07548 -0.07579 -0.21318 D63 2.62816 -0.00024 0.00000 -0.02536 -0.02545 2.60271 D64 1.88740 -0.00248 0.00000 -0.08433 -0.08407 1.80333 D65 -2.68989 0.00082 0.00000 -0.09469 -0.09501 -2.78490 D66 0.07566 -0.00064 0.00000 -0.04457 -0.04467 0.03099 D67 -1.30470 0.00319 0.00000 0.03724 0.03592 -1.26877 D68 1.81404 0.00304 0.00000 0.02925 0.02720 1.84124 D69 0.43499 -0.00063 0.00000 -0.00704 -0.00680 0.42819 D70 -2.72946 -0.00078 0.00000 -0.01504 -0.01553 -2.74498 D71 3.02980 -0.00053 0.00000 0.01507 0.01545 3.04524 D72 -0.13465 -0.00068 0.00000 0.00708 0.00672 -0.12793 D73 1.26056 -0.00313 0.00000 0.04906 0.05094 1.31150 D74 -1.87102 -0.00241 0.00000 0.06440 0.06630 -1.80472 D75 3.13992 0.00084 0.00000 0.05174 0.05189 -3.09137 D76 0.00834 0.00157 0.00000 0.06708 0.06725 0.07560 D77 -0.35609 -0.00040 0.00000 0.10767 0.10701 -0.24907 D78 2.79552 0.00033 0.00000 0.12301 0.12237 2.91789 D79 0.05351 -0.00111 0.00000 -0.04809 -0.04796 0.00554 D80 2.91649 -0.00148 0.00000 -0.02529 -0.02496 2.89153 D81 -2.85620 0.00056 0.00000 -0.01867 -0.01915 -2.87536 D82 0.00678 0.00019 0.00000 0.00413 0.00385 0.01063 D83 0.14535 0.00068 0.00000 0.03198 0.03188 0.17723 D84 -3.01692 0.00054 0.00000 0.02471 0.02393 -2.99299 D85 -0.09770 -0.00165 0.00000 -0.06349 -0.06189 -0.15960 D86 3.05270 -0.00101 0.00000 -0.05002 -0.04845 3.00424 Item Value Threshold Converged? Maximum Force 0.035522 0.000450 NO RMS Force 0.003756 0.000300 NO Maximum Displacement 0.341642 0.001800 NO RMS Displacement 0.068464 0.001200 NO Predicted change in Energy=-6.155593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979070 0.809563 1.506067 2 6 0 -1.350800 1.380807 0.145450 3 6 0 -1.540304 -1.345580 0.259976 4 6 0 -0.961474 -0.751056 1.522854 5 1 0 -1.764437 1.146044 2.173510 6 1 0 -1.569536 -1.103464 2.350047 7 6 0 0.283302 0.650960 -1.129479 8 1 0 0.012746 1.261092 -1.959681 9 6 0 0.307629 -0.704035 -1.127269 10 1 0 -0.094851 -1.363056 -1.855540 11 1 0 -1.459892 -2.409451 0.145215 12 1 0 -1.192350 2.436793 0.024080 13 6 0 -2.443901 -0.625120 -0.524187 14 1 0 -3.040103 -1.133345 -1.257094 15 6 0 -2.336318 0.771074 -0.570152 16 6 0 1.362543 1.126917 -0.218661 17 6 0 1.355322 -1.152028 -0.198968 18 8 0 1.752412 2.229011 0.009175 19 8 0 1.754614 -2.240052 0.081736 20 8 0 1.869213 0.001102 0.412164 21 1 0 -2.862457 1.310294 -1.335097 22 1 0 -0.054617 1.221019 1.883414 23 1 0 0.028463 -1.139429 1.704676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521769 0.000000 3 C 2.551934 2.735364 0.000000 4 C 1.560808 2.567812 1.511081 0.000000 5 H 1.084205 2.083083 3.149610 2.160345 0.000000 6 H 2.172700 3.328618 2.104251 1.085439 2.264827 7 C 2.926575 2.197364 3.040115 3.248075 3.917663 8 H 3.633041 2.511009 3.759466 4.138345 4.500542 9 C 3.298642 2.952418 2.398101 2.938706 4.314093 10 H 4.099088 3.620795 2.562235 3.541064 5.031535 11 H 3.527769 3.791827 1.073059 2.212822 4.104665 12 H 2.211256 1.074683 3.805663 3.530158 2.571647 13 C 2.885477 2.380552 1.396589 2.530579 3.297918 14 H 3.956995 3.337938 2.143814 3.492127 4.311842 15 C 2.480784 1.362023 2.408937 2.930487 2.827602 16 C 2.925500 2.749412 3.843027 3.458427 3.937112 17 C 3.493475 3.722496 2.938153 2.914275 4.543423 18 O 3.422939 3.219930 4.866476 4.305485 4.269120 19 O 4.336115 4.770563 3.418820 3.416294 5.312710 20 O 3.156414 3.513290 3.668995 3.132438 4.197219 21 H 3.445301 2.117098 3.368385 4.003847 3.680075 22 H 1.079954 2.173969 3.380865 2.200335 1.735875 23 H 2.202984 3.268814 2.142589 1.078828 2.942395 6 7 8 9 10 6 H 0.000000 7 C 4.314872 0.000000 8 H 5.164155 1.065221 0.000000 9 C 3.971779 1.355216 2.154435 0.000000 10 H 4.464197 2.174034 2.628417 1.061450 0.000000 11 H 2.564938 3.745622 4.480193 2.766187 2.638428 12 H 4.252742 2.587942 2.601890 3.666108 4.379079 13 C 3.042130 3.071220 3.413730 2.817952 2.799122 14 H 3.895501 3.774261 3.942948 3.377642 3.014202 15 C 3.553789 2.681358 2.772905 3.078438 3.351255 16 C 4.491096 1.490264 2.207058 2.300173 3.317128 17 C 3.880030 2.294743 3.275022 1.469728 2.211734 18 O 5.255512 2.438250 2.799947 3.461454 4.448875 19 O 4.181751 3.462622 4.411292 2.432037 2.818276 20 O 4.098836 2.305232 3.264919 2.303393 3.295597 21 H 4.591097 3.220683 2.942672 3.761671 3.882951 22 H 2.813529 3.084912 3.843894 3.591834 4.545200 23 H 1.723774 3.361975 4.380669 2.878788 3.569364 11 12 13 14 15 11 H 0.000000 12 H 4.855135 0.000000 13 C 2.144810 3.352953 0.000000 14 H 2.468194 4.219180 1.072800 0.000000 15 C 3.375739 2.106275 1.401088 2.143365 0.000000 16 C 4.539211 2.881349 4.201428 5.056720 3.732524 17 C 3.102419 4.406815 3.849350 4.521033 4.179032 18 O 5.643822 2.952121 5.102900 5.989747 4.379373 19 O 3.219592 5.528182 4.539017 5.099663 5.121285 20 O 4.118855 3.931459 4.457787 5.307991 4.386832 21 H 4.242054 2.430149 2.139765 2.451329 1.073649 22 H 4.263384 2.495931 3.861794 4.931424 3.380621 23 H 2.502014 4.135717 3.368224 4.264764 3.796980 16 17 18 19 20 16 C 0.000000 17 C 2.279041 0.000000 18 O 1.191016 3.410635 0.000000 19 O 3.403004 1.192487 4.469652 0.000000 20 O 1.386404 1.402596 2.267074 2.268278 0.000000 21 H 4.373864 5.014328 4.893683 5.994140 5.211105 22 H 2.536911 3.457687 2.791805 4.300973 2.711808 23 H 3.258116 2.320469 4.146458 2.612451 2.521857 21 22 23 21 H 0.000000 22 H 4.272091 0.000000 23 H 4.857859 2.368663 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 -0.967456 0.738905 1.456588 2 6 0 -1.302371 1.346301 0.102083 3 6 0 -1.453028 -1.384793 0.127492 4 6 0 -0.926080 -0.821068 1.426686 5 1 0 -1.779848 1.043189 2.106920 6 1 0 -1.555877 -1.207609 2.221747 7 6 0 0.384621 0.679960 -1.138263 8 1 0 0.132477 1.311361 -1.958295 9 6 0 0.430003 -0.673962 -1.176271 10 1 0 0.062423 -1.316039 -1.937388 11 1 0 -1.352233 -2.443339 -0.016647 12 1 0 -1.156450 2.407721 0.018190 13 6 0 -2.341043 -0.653773 -0.664658 14 1 0 -2.904411 -1.147823 -1.432403 15 6 0 -2.253784 0.744595 -0.664642 16 6 0 1.425258 1.143323 -0.177400 17 6 0 1.452947 -1.135011 -0.226997 18 8 0 1.790048 2.243444 0.096792 19 8 0 1.859563 -2.225227 0.033993 20 8 0 1.928067 0.006120 0.435843 21 1 0 -2.762413 1.299389 -1.430293 22 1 0 -0.062666 1.151977 1.877333 23 1 0 0.063167 -1.200385 1.630102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1993770 0.8982769 0.6878167 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8626086306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.82D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 0.019370 0.000588 -0.033111 Ang= 4.40 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600376729 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0019 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 -0.000314538 -0.003021348 -0.000541405 2 6 -0.003803435 0.009169652 0.007232625 3 6 -0.021268566 0.017315573 -0.020173210 4 6 0.002618387 -0.000100607 0.000777152 5 1 0.000509780 0.000305999 0.000979266 6 1 -0.001294350 0.001313796 -0.000516673 7 6 0.009295708 0.012878362 -0.007743034 8 1 -0.004087019 0.001558660 0.002902296 9 6 -0.003586441 -0.012436252 0.002422328 10 1 0.002169761 0.000270285 -0.001852261 11 1 -0.000898571 -0.000410423 0.000375777 12 1 0.002545405 -0.000501675 -0.000555699 13 6 0.020796986 -0.018070464 0.018002420 14 1 -0.000263735 -0.000670339 0.000937847 15 6 -0.002858539 -0.005243140 -0.005170964 16 6 -0.002657487 0.002807362 0.001387206 17 6 0.000495140 -0.005601590 0.003881395 18 8 0.000298557 -0.000431182 0.000233960 19 8 -0.000513191 0.001711057 -0.000844293 20 8 0.003438930 -0.001055539 -0.002455266 21 1 -0.000029939 0.000050104 0.000318773 22 1 0.000549200 -0.000519481 -0.001604668 23 1 -0.001142043 0.000681189 0.002006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.021268566 RMS 0.006707393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028463807 RMS 0.002856312 Search for a saddle point. Step number 21 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 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04003 -0.00151 0.00664 0.01255 0.01510 Eigenvalues --- 0.01555 0.01729 0.02197 0.02459 0.02819 Eigenvalues --- 0.03034 0.03441 0.03768 0.04087 0.04191 Eigenvalues --- 0.04522 0.04591 0.04674 0.04878 0.04910 Eigenvalues --- 0.05496 0.05655 0.06484 0.06764 0.07648 Eigenvalues --- 0.08105 0.08286 0.09274 0.09653 0.10734 Eigenvalues --- 0.11960 0.12345 0.12500 0.13473 0.15159 Eigenvalues --- 0.17274 0.17798 0.21264 0.22157 0.23383 Eigenvalues --- 0.24398 0.25071 0.25494 0.26133 0.28989 Eigenvalues --- 0.31152 0.33216 0.33783 0.36951 0.37537 Eigenvalues --- 0.37597 0.37971 0.38163 0.38204 0.38356 Eigenvalues --- 0.38471 0.38486 0.40227 0.40309 0.42465 Eigenvalues --- 0.63185 1.03408 1.04817 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D78 1 0.61356 0.40038 -0.19505 0.16538 0.15165 D3 D77 R7 D6 D9 1 -0.14428 0.13865 -0.13562 -0.12952 -0.12937 RFO step: Lambda0=3.868106489D-04 Lambda=-4.78056627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06059365 RMS(Int)= 0.00245385 Iteration 2 RMS(Cart)= 0.00287131 RMS(Int)= 0.00061073 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00061072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87573 -0.00152 0.00000 -0.00016 -0.00015 2.87558 R2 2.94950 -0.00227 0.00000 -0.00376 -0.00414 2.94536 R3 2.04885 0.00033 0.00000 0.00022 0.00022 2.04907 R4 2.04082 -0.00029 0.00000 -0.00248 -0.00248 2.03833 R5 4.15242 0.00199 0.00000 0.04036 0.04053 4.19295 R6 2.03086 -0.00005 0.00000 -0.00061 -0.00061 2.03025 R7 2.57385 0.00523 0.00000 0.01294 0.01305 2.58690 R8 2.85553 0.00295 0.00000 0.00747 0.00716 2.86269 R9 4.53175 0.00212 0.00000 -0.11773 -0.11799 4.41377 R10 2.02779 0.00030 0.00000 0.00075 0.00075 2.02854 R11 2.63917 -0.02846 0.00000 -0.03980 -0.03939 2.59979 R12 2.05118 -0.00010 0.00000 -0.00044 -0.00044 2.05074 R13 2.03869 -0.00096 0.00000 0.00062 0.00062 2.03930 R14 2.01298 -0.00033 0.00000 -0.00178 -0.00178 2.01120 R15 2.56099 0.01184 0.00000 0.03780 0.03791 2.59889 R16 2.81619 0.00006 0.00000 -0.00816 -0.00817 2.80802 R17 2.00585 0.00028 0.00000 0.00163 0.00163 2.00748 R18 2.77738 0.00200 0.00000 0.01171 0.01190 2.78928 R19 2.02730 -0.00018 0.00000 0.00051 0.00051 2.02781 R20 2.64767 0.00351 0.00000 -0.00337 -0.00283 2.64485 R21 2.02890 -0.00019 0.00000 -0.00062 -0.00062 2.02828 R22 2.25069 -0.00026 0.00000 -0.00017 -0.00017 2.25052 R23 2.61992 0.00359 0.00000 0.00875 0.00847 2.62839 R24 2.25347 -0.00193 0.00000 -0.00140 -0.00140 2.25207 R25 2.65052 0.00183 0.00000 -0.00441 -0.00457 2.64595 A1 1.96894 -0.00040 0.00000 0.00371 0.00035 1.96928 A2 1.83068 0.00056 0.00000 0.01230 0.01324 1.84392 A3 1.95896 -0.00043 0.00000 -0.00782 -0.00673 1.95224 A4 1.88794 -0.00076 0.00000 0.00112 0.00206 1.89000 A5 1.94716 0.00091 0.00000 -0.00566 -0.00471 1.94244 A6 1.86161 0.00009 0.00000 -0.00248 -0.00295 1.85865 A7 1.78485 0.00250 0.00000 -0.03052 -0.03057 1.75428 A8 2.01952 0.00033 0.00000 -0.00038 -0.00036 2.01915 A9 2.06970 -0.00339 0.00000 0.01424 0.01280 2.08250 A10 1.72257 -0.00177 0.00000 -0.00614 -0.00617 1.71640 A11 1.65546 -0.00194 0.00000 -0.01006 -0.00976 1.64570 A12 2.07971 0.00374 0.00000 0.00966 0.00979 2.08950 A13 1.65392 0.00073 0.00000 0.03907 0.03851 1.69243 A14 2.03840 -0.00031 0.00000 -0.00465 -0.00432 2.03408 A15 2.11079 0.00124 0.00000 -0.01472 -0.01668 2.09411 A16 1.71694 -0.00087 0.00000 -0.00775 -0.00748 1.70945 A17 1.60656 0.00144 0.00000 0.02340 0.02410 1.63066 A18 2.09427 -0.00131 0.00000 0.00273 0.00259 2.09686 A19 1.96069 0.00038 0.00000 0.00749 0.00380 1.96449 A20 1.90341 -0.00104 0.00000 -0.00752 -0.00626 1.89715 A21 1.95208 -0.00034 0.00000 -0.00347 -0.00262 1.94946 A22 1.86981 -0.00027 0.00000 -0.01314 -0.01214 1.85768 A23 1.92913 0.00108 0.00000 0.00462 0.00591 1.93504 A24 1.84286 0.00014 0.00000 0.01150 0.01096 1.85382 A25 1.64393 -0.00080 0.00000 -0.01272 -0.01239 1.63154 A26 1.92250 -0.00203 0.00000 -0.03054 -0.03113 1.89137 A27 1.64874 0.00134 0.00000 0.01411 0.01428 1.66302 A28 2.18770 0.00119 0.00000 0.00978 0.00919 2.19689 A29 2.06842 0.00052 0.00000 0.00923 0.00900 2.07743 A30 1.88108 -0.00075 0.00000 -0.00045 -0.00021 1.88087 A31 1.82822 -0.00157 0.00000 0.02437 0.02355 1.85177 A32 1.50937 -0.00011 0.00000 0.01332 0.01386 1.52323 A33 1.67337 0.00273 0.00000 0.02791 0.02839 1.70175 A34 2.23045 0.00038 0.00000 -0.00750 -0.00824 2.22221 A35 1.89504 -0.00043 0.00000 -0.00793 -0.00858 1.88645 A36 2.11111 -0.00021 0.00000 -0.00569 -0.00672 2.10439 A37 2.09298 -0.00326 0.00000 0.00243 0.00269 2.09567 A38 2.07466 0.00509 0.00000 0.00326 0.00265 2.07731 A39 2.08558 -0.00147 0.00000 -0.00350 -0.00312 2.08245 A40 2.07650 -0.00235 0.00000 0.00078 -0.00008 2.07642 A41 2.09912 0.00107 0.00000 -0.00396 -0.00355 2.09557 A42 2.07856 0.00140 0.00000 0.00290 0.00341 2.08196 A43 2.27773 0.00086 0.00000 0.00386 0.00395 2.28168 A44 1.85814 -0.00050 0.00000 0.00311 0.00292 1.86106 A45 2.14688 -0.00034 0.00000 -0.00675 -0.00668 2.14020 A46 2.29893 0.00039 0.00000 -0.00517 -0.00524 2.29369 A47 1.86062 -0.00113 0.00000 0.00256 0.00270 1.86332 A48 2.12336 0.00077 0.00000 0.00277 0.00268 2.12604 A49 1.91289 0.00321 0.00000 0.00907 0.00878 1.92167 D1 -1.08997 -0.00087 0.00000 -0.09148 -0.09092 -1.18089 D2 -2.94080 -0.00033 0.00000 -0.06697 -0.06669 -3.00749 D3 0.69957 -0.00283 0.00000 -0.11706 -0.11696 0.58261 D4 -3.14091 -0.00009 0.00000 -0.10229 -0.10179 3.04048 D5 1.29144 0.00045 0.00000 -0.07779 -0.07756 1.21388 D6 -1.35138 -0.00204 0.00000 -0.12788 -0.12783 -1.47921 D7 1.12779 -0.00031 0.00000 -0.10266 -0.10261 1.02518 D8 -0.72304 0.00022 0.00000 -0.07815 -0.07838 -0.80142 D9 2.91733 -0.00227 0.00000 -0.12824 -0.12865 2.78867 D10 -0.16881 -0.00044 0.00000 0.15800 0.15797 -0.01084 D11 -2.23901 0.00034 0.00000 0.17467 0.17480 -2.06421 D12 2.01244 0.00102 0.00000 0.16726 0.16677 2.17921 D13 1.84810 -0.00046 0.00000 0.17585 0.17570 2.02380 D14 -0.22210 0.00033 0.00000 0.19252 0.19253 -0.02958 D15 -2.25384 0.00101 0.00000 0.18511 0.18450 -2.06934 D16 -2.39281 -0.00029 0.00000 0.17030 0.17068 -2.22213 D17 1.82018 0.00049 0.00000 0.18697 0.18751 2.00768 D18 -0.21156 0.00117 0.00000 0.17955 0.17948 -0.03208 D19 -2.95902 -0.00039 0.00000 -0.03261 -0.03289 -2.99191 D20 1.05265 -0.00050 0.00000 -0.02447 -0.02507 1.02758 D21 -0.88094 0.00020 0.00000 -0.02313 -0.02368 -0.90463 D22 -0.88488 0.00011 0.00000 -0.04403 -0.04375 -0.92863 D23 3.12679 0.00000 0.00000 -0.03590 -0.03593 3.09086 D24 1.19320 0.00070 0.00000 -0.03456 -0.03454 1.15865 D25 1.21837 0.00317 0.00000 -0.03754 -0.03697 1.18139 D26 -1.05315 0.00307 0.00000 -0.02941 -0.02915 -1.08231 D27 -2.98674 0.00377 0.00000 -0.02807 -0.02777 -3.01451 D28 -0.63944 0.00101 0.00000 0.01556 0.01631 -0.62313 D29 2.76085 0.00027 0.00000 0.01633 0.01676 2.77761 D30 1.22457 0.00191 0.00000 -0.02243 -0.02216 1.20241 D31 -1.65834 0.00117 0.00000 -0.02165 -0.02171 -1.68004 D32 3.01831 -0.00050 0.00000 -0.03347 -0.03315 2.98517 D33 0.13541 -0.00124 0.00000 -0.03269 -0.03269 0.10272 D34 1.24321 0.00153 0.00000 -0.08515 -0.08583 1.15738 D35 -2.95012 0.00029 0.00000 -0.09853 -0.09912 -3.04923 D36 -0.95059 0.00086 0.00000 -0.08982 -0.08990 -1.04049 D37 3.02125 0.00087 0.00000 -0.07400 -0.07464 2.94662 D38 -1.17207 -0.00037 0.00000 -0.08738 -0.08793 -1.26000 D39 0.82745 0.00020 0.00000 -0.07867 -0.07871 0.74875 D40 -0.41949 -0.00078 0.00000 -0.13440 -0.13450 -0.55399 D41 1.67037 -0.00201 0.00000 -0.14778 -0.14779 1.52258 D42 -2.61329 -0.00145 0.00000 -0.13907 -0.13857 -2.75186 D43 -1.13561 -0.00016 0.00000 -0.02822 -0.02799 -1.16360 D44 2.90965 -0.00032 0.00000 -0.02737 -0.02710 2.88255 D45 0.80161 -0.00008 0.00000 -0.02246 -0.02195 0.77966 D46 3.08811 0.00016 0.00000 -0.03036 -0.03046 3.05765 D47 0.85019 0.00000 0.00000 -0.02951 -0.02958 0.82061 D48 -1.25785 0.00024 0.00000 -0.02461 -0.02443 -1.28227 D49 0.98113 0.00132 0.00000 -0.03665 -0.03677 0.94436 D50 -1.25680 0.00117 0.00000 -0.03580 -0.03588 -1.29267 D51 2.91835 0.00141 0.00000 -0.03090 -0.03073 2.88762 D52 -2.85838 0.00134 0.00000 0.04912 0.04848 -2.80991 D53 0.54503 0.00003 0.00000 0.04023 0.03924 0.58427 D54 1.73542 -0.00052 0.00000 -0.00928 -0.00875 1.72667 D55 -1.14435 -0.00182 0.00000 -0.01817 -0.01799 -1.16234 D56 -0.02541 -0.00017 0.00000 -0.01457 -0.01488 -0.04029 D57 -2.90518 -0.00148 0.00000 -0.02346 -0.02412 -2.92930 D58 0.02631 0.00143 0.00000 0.04668 0.04675 0.07306 D59 1.72126 0.00014 0.00000 0.08135 0.08106 1.80232 D60 -1.74603 -0.00082 0.00000 0.00877 0.00878 -1.73725 D61 -1.90814 0.00358 0.00000 0.08538 0.08568 -1.82245 D62 -0.21318 0.00229 0.00000 0.12005 0.11999 -0.09319 D63 2.60271 0.00132 0.00000 0.04747 0.04772 2.65043 D64 1.80333 0.00181 0.00000 0.05021 0.05034 1.85367 D65 -2.78490 0.00052 0.00000 0.08488 0.08465 -2.70025 D66 0.03099 -0.00044 0.00000 0.01230 0.01238 0.04336 D67 -1.26877 -0.00093 0.00000 -0.02415 -0.02465 -1.29342 D68 1.84124 -0.00009 0.00000 -0.01607 -0.01672 1.82452 D69 0.42819 -0.00102 0.00000 -0.02953 -0.02948 0.39871 D70 -2.74498 -0.00018 0.00000 -0.02144 -0.02154 -2.76653 D71 3.04524 0.00090 0.00000 0.00334 0.00338 3.04862 D72 -0.12793 0.00174 0.00000 0.01142 0.01131 -0.11662 D73 1.31150 0.00112 0.00000 -0.05863 -0.05805 1.25345 D74 -1.80472 -0.00014 0.00000 -0.06629 -0.06556 -1.87028 D75 -3.09137 0.00038 0.00000 -0.02334 -0.02359 -3.11496 D76 0.07560 -0.00087 0.00000 -0.03099 -0.03110 0.04449 D77 -0.24907 -0.00037 0.00000 -0.09039 -0.09037 -0.33945 D78 2.91789 -0.00162 0.00000 -0.09804 -0.09788 2.82001 D79 0.00554 -0.00001 0.00000 0.01929 0.01926 0.02481 D80 2.89153 0.00068 0.00000 0.01749 0.01777 2.90930 D81 -2.87536 -0.00103 0.00000 0.00954 0.00921 -2.86614 D82 0.01063 -0.00034 0.00000 0.00775 0.00773 0.01836 D83 0.17723 -0.00181 0.00000 -0.03003 -0.03029 0.14694 D84 -2.99299 -0.00102 0.00000 -0.02248 -0.02294 -3.01593 D85 -0.15960 0.00169 0.00000 0.03792 0.03824 -0.12136 D86 3.00424 0.00060 0.00000 0.03136 0.03175 3.03600 Item Value Threshold Converged? Maximum Force 0.028464 0.000450 NO RMS Force 0.002856 0.000300 NO Maximum Displacement 0.306574 0.001800 NO RMS Displacement 0.060567 0.001200 NO Predicted change in Energy=-2.885780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935724 0.782260 1.505010 2 6 0 -1.365110 1.378858 0.172626 3 6 0 -1.525069 -1.346307 0.217591 4 6 0 -1.019550 -0.773960 1.525911 5 1 0 -1.634135 1.170518 2.237974 6 1 0 -1.731768 -1.073805 2.287823 7 6 0 0.276294 0.664741 -1.138466 8 1 0 -0.038857 1.256786 -1.964817 9 6 0 0.299605 -0.709620 -1.094098 10 1 0 -0.060067 -1.384056 -1.831850 11 1 0 -1.434678 -2.408544 0.091912 12 1 0 -1.204502 2.435374 0.062049 13 6 0 -2.424763 -0.634880 -0.542083 14 1 0 -3.012142 -1.134615 -1.288226 15 6 0 -2.350013 0.762683 -0.551433 16 6 0 1.372983 1.165101 -0.269601 17 6 0 1.363355 -1.119840 -0.156654 18 8 0 1.770385 2.271537 -0.079399 19 8 0 1.752881 -2.197361 0.171183 20 8 0 1.906443 0.055210 0.377019 21 1 0 -2.895221 1.312699 -1.294566 22 1 0 0.042586 1.125867 1.802170 23 1 0 -0.076797 -1.220587 1.802161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521693 0.000000 3 C 2.556477 2.730225 0.000000 4 C 1.558616 2.566207 1.514870 0.000000 5 H 1.084324 2.093190 3.229280 2.160033 0.000000 6 H 2.165978 3.259456 2.098296 1.085206 2.246998 7 C 2.910457 2.218813 3.021276 3.293626 3.912275 8 H 3.615141 2.518434 3.707805 4.155823 4.496199 9 C 3.241467 2.955944 2.335665 2.934068 4.286837 10 H 4.073615 3.654416 2.519496 3.545050 5.056383 11 H 3.525199 3.788900 1.073458 2.213718 4.177924 12 H 2.210693 1.074360 3.798429 3.532269 2.553253 13 C 2.901053 2.385123 1.375747 2.504109 3.407825 14 H 3.973422 3.341309 2.126895 3.466967 4.432451 15 C 2.495907 1.368928 2.391604 2.906331 2.908540 16 C 2.936995 2.781800 3.865647 3.564833 3.915446 17 C 3.415388 3.714355 2.921359 2.937497 4.468213 18 O 3.471502 3.269820 4.902755 4.431231 4.263006 19 O 4.229165 4.744598 3.386945 3.398195 5.204432 20 O 3.143068 3.535093 3.710113 3.250986 4.152439 21 H 3.458123 2.120912 3.351753 3.978363 3.753584 22 H 1.078639 2.168186 3.328675 2.194036 1.733007 23 H 2.199420 3.327499 2.150386 1.079154 2.886627 6 7 8 9 10 6 H 0.000000 7 C 4.335240 0.000000 8 H 5.136394 1.064281 0.000000 9 C 3.961880 1.375275 2.177030 0.000000 10 H 4.456741 2.188947 2.644273 1.062311 0.000000 11 H 2.586854 3.726437 4.428667 2.701980 2.576818 12 H 4.188844 2.601756 2.618393 3.672874 4.414140 13 C 2.946399 3.056205 3.360821 2.780734 2.795809 14 H 3.798839 3.751522 3.875177 3.344543 3.012058 15 C 3.437483 2.692895 2.753767 3.079389 3.389957 16 C 4.603542 1.485939 2.208043 2.312254 3.315487 17 C 3.944283 2.308763 3.299091 1.476024 2.214096 18 O 5.390745 2.436334 2.803190 3.475645 4.448033 19 O 4.229104 3.476653 4.438913 2.434403 2.821415 20 O 4.261739 2.307728 3.272945 2.308913 3.289035 21 H 4.458983 3.240790 2.934481 3.786406 3.949590 22 H 2.867533 2.985732 3.770141 3.438523 4.417731 23 H 1.730994 3.510900 4.508762 2.964976 3.637724 11 12 13 14 15 11 H 0.000000 12 H 4.849475 0.000000 13 C 2.127934 3.358641 0.000000 14 H 2.452768 4.223224 1.073070 0.000000 15 C 3.362798 2.118124 1.399592 2.140331 0.000000 16 C 4.559012 2.892579 4.211538 5.055256 3.755272 17 C 3.090554 4.391044 3.838434 4.519474 4.181966 18 O 5.674939 2.982751 5.124510 5.994639 4.413291 19 O 3.195530 5.497296 4.516946 5.095561 5.110555 20 O 4.161064 3.929678 4.481106 5.327401 4.413610 21 H 4.231212 2.441174 2.140239 2.450113 1.073320 22 H 4.195157 2.509594 3.831913 4.898131 3.375779 23 H 2.485967 4.203065 3.369195 4.263113 3.826261 16 17 18 19 20 16 C 0.000000 17 C 2.287751 0.000000 18 O 1.190926 3.416589 0.000000 19 O 3.412443 1.191746 4.475952 0.000000 20 O 1.390883 1.400176 2.266922 2.267163 0.000000 21 H 4.392027 5.034636 4.915677 6.006146 5.237504 22 H 2.462464 3.259542 2.799670 4.077876 2.579015 23 H 3.476430 2.433340 4.375760 2.638541 2.755345 21 22 23 21 H 0.000000 22 H 4.272633 0.000000 23 H 4.893952 2.349488 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 -0.890169 0.692357 1.485310 2 6 0 -1.245106 1.397696 0.184516 3 6 0 -1.515768 -1.314724 0.030722 4 6 0 -1.037046 -0.856575 1.392983 5 1 0 -1.599403 1.058250 2.219385 6 1 0 -1.788738 -1.177918 2.106683 7 6 0 0.414281 0.706934 -1.116412 8 1 0 0.154280 1.367766 -1.909125 9 6 0 0.380793 -0.666936 -1.168760 10 1 0 0.022244 -1.272629 -1.964425 11 1 0 -1.463396 -2.368569 -0.166710 12 1 0 -1.038240 2.451530 0.154690 13 6 0 -2.357142 -0.514617 -0.707249 14 1 0 -2.935738 -0.935902 -1.506764 15 6 0 -2.226122 0.875769 -0.614963 16 6 0 1.496851 1.098622 -0.176925 17 6 0 1.391397 -1.186158 -0.226564 18 8 0 1.930895 2.171254 0.104807 19 8 0 1.724861 -2.299445 0.037355 20 8 0 1.960799 -0.075174 0.407463 21 1 0 -2.720635 1.498744 -1.335639 22 1 0 0.089320 0.972513 1.839677 23 1 0 -0.123962 -1.361062 1.669284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007772 0.8942328 0.6833980 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9535151208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999580 -0.014705 0.000107 0.024961 Ang= -3.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603073745 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0020 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 -0.000252449 -0.000347306 -0.000628709 2 6 -0.002151364 0.002751783 0.002736459 3 6 -0.005972791 0.005827913 -0.006401864 4 6 0.001310760 -0.000781115 -0.000246205 5 1 0.000290516 0.000469293 0.000142102 6 1 -0.000173486 0.000123644 -0.000279116 7 6 0.004378635 -0.004624667 -0.003107104 8 1 -0.001890349 0.000618471 0.001367375 9 6 -0.002463154 0.004218768 0.001847867 10 1 0.001143811 0.000335527 -0.000859489 11 1 -0.000646164 -0.000213544 0.000518557 12 1 0.000973664 -0.000218977 -0.000442075 13 6 0.006539379 -0.005308964 0.004936936 14 1 -0.000250100 -0.000200041 0.000378457 15 6 -0.000371742 -0.001853796 -0.001404332 16 6 -0.001330504 0.000333467 0.000696362 17 6 0.000039633 -0.001107015 0.001259741 18 8 0.000081333 0.000058004 0.000248862 19 8 -0.000322829 0.000408048 -0.000128636 20 8 0.000839042 -0.000602581 -0.000801993 21 1 -0.000037377 0.000010454 0.000152947 22 1 0.000258939 0.000214903 -0.000476123 23 1 0.000006597 -0.000112266 0.000489983 ------------------------------------------------------------------- Cartesian Forces: Max 0.006539379 RMS 0.002187291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008775617 RMS 0.000860819 Search for a saddle point. Step number 22 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04648 0.00180 0.00599 0.01139 0.01480 Eigenvalues --- 0.01557 0.01726 0.02203 0.02450 0.02787 Eigenvalues --- 0.02872 0.03457 0.03771 0.04131 0.04212 Eigenvalues --- 0.04540 0.04607 0.04682 0.04873 0.04906 Eigenvalues --- 0.05482 0.05668 0.06478 0.06708 0.07648 Eigenvalues --- 0.08072 0.08290 0.09336 0.09721 0.10845 Eigenvalues --- 0.11972 0.12449 0.12491 0.13509 0.15328 Eigenvalues --- 0.17412 0.17821 0.21348 0.21874 0.23105 Eigenvalues --- 0.24468 0.25117 0.25482 0.26205 0.28501 Eigenvalues --- 0.31685 0.33232 0.34395 0.36954 0.37543 Eigenvalues --- 0.37625 0.37971 0.38166 0.38207 0.38359 Eigenvalues --- 0.38471 0.38487 0.40226 0.40311 0.42449 Eigenvalues --- 0.63221 1.03410 1.04818 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D3 1 0.62065 0.36933 -0.17729 0.17494 -0.15325 D6 R11 D9 D78 R7 1 -0.14365 -0.14308 -0.14103 0.13711 -0.13261 RFO step: Lambda0=1.446513431D-04 Lambda=-9.98197287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01469374 RMS(Int)= 0.00025328 Iteration 2 RMS(Cart)= 0.00020122 RMS(Int)= 0.00014576 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87558 -0.00116 0.00000 -0.00367 -0.00366 2.87192 R2 2.94536 0.00004 0.00000 0.00324 0.00314 2.94850 R3 2.04907 0.00008 0.00000 0.00027 0.00027 2.04935 R4 2.03833 0.00017 0.00000 0.00060 0.00060 2.03893 R5 4.19295 0.00044 0.00000 0.01300 0.01296 4.20591 R6 2.03025 -0.00002 0.00000 -0.00040 -0.00040 2.02985 R7 2.58690 0.00103 0.00000 0.00767 0.00762 2.59452 R8 2.86269 0.00036 0.00000 0.00830 0.00822 2.87091 R9 4.41377 -0.00014 0.00000 -0.09755 -0.09749 4.31628 R10 2.02854 0.00010 0.00000 0.00148 0.00148 2.03002 R11 2.59979 -0.00878 0.00000 -0.02618 -0.02607 2.57372 R12 2.05074 -0.00012 0.00000 -0.00064 -0.00064 2.05011 R13 2.03930 0.00018 0.00000 0.00029 0.00029 2.03959 R14 2.01120 -0.00016 0.00000 -0.00159 -0.00159 2.00961 R15 2.59889 -0.00338 0.00000 -0.01602 -0.01588 2.58301 R16 2.80802 0.00003 0.00000 -0.00632 -0.00632 2.80170 R17 2.00748 0.00000 0.00000 0.00247 0.00247 2.00995 R18 2.78928 0.00054 0.00000 0.01118 0.01126 2.80054 R19 2.02781 -0.00003 0.00000 0.00028 0.00028 2.02809 R20 2.64485 0.00038 0.00000 -0.00463 -0.00456 2.64028 R21 2.02828 -0.00008 0.00000 -0.00045 -0.00045 2.02783 R22 2.25052 0.00012 0.00000 0.00014 0.00014 2.25067 R23 2.62839 0.00042 0.00000 0.00650 0.00637 2.63476 R24 2.25207 -0.00051 0.00000 -0.00089 -0.00089 2.25118 R25 2.64595 -0.00042 0.00000 -0.00510 -0.00517 2.64078 A1 1.96928 -0.00048 0.00000 -0.00476 -0.00480 1.96449 A2 1.84392 0.00013 0.00000 0.00561 0.00563 1.84954 A3 1.95224 -0.00022 0.00000 -0.00513 -0.00512 1.94711 A4 1.89000 0.00021 0.00000 0.00465 0.00470 1.89470 A5 1.94244 0.00049 0.00000 0.00157 0.00151 1.94395 A6 1.85865 -0.00012 0.00000 -0.00111 -0.00111 1.85754 A7 1.75428 -0.00037 0.00000 -0.01696 -0.01690 1.73739 A8 2.01915 -0.00008 0.00000 0.00412 0.00389 2.02305 A9 2.08250 -0.00044 0.00000 0.00252 0.00239 2.08489 A10 1.71640 -0.00009 0.00000 -0.00549 -0.00540 1.71100 A11 1.64570 -0.00034 0.00000 -0.00422 -0.00434 1.64136 A12 2.08950 0.00089 0.00000 0.00536 0.00533 2.09483 A13 1.69243 -0.00084 0.00000 0.00654 0.00656 1.69899 A14 2.03408 -0.00035 0.00000 -0.00871 -0.00903 2.02504 A15 2.09411 0.00092 0.00000 -0.00486 -0.00519 2.08892 A16 1.70945 0.00038 0.00000 0.02018 0.02026 1.72971 A17 1.63066 0.00070 0.00000 0.01965 0.01972 1.65037 A18 2.09686 -0.00065 0.00000 -0.00321 -0.00381 2.09305 A19 1.96449 -0.00021 0.00000 -0.00122 -0.00135 1.96314 A20 1.89715 -0.00010 0.00000 0.00114 0.00121 1.89836 A21 1.94946 0.00017 0.00000 0.00011 0.00011 1.94957 A22 1.85768 -0.00012 0.00000 -0.00293 -0.00290 1.85478 A23 1.93504 0.00030 0.00000 0.00211 0.00215 1.93719 A24 1.85382 -0.00005 0.00000 0.00074 0.00072 1.85455 A25 1.63154 -0.00041 0.00000 -0.02937 -0.02918 1.60236 A26 1.89137 0.00005 0.00000 -0.00603 -0.00606 1.88531 A27 1.66302 -0.00066 0.00000 -0.00340 -0.00339 1.65963 A28 2.19689 -0.00006 0.00000 0.01194 0.01141 2.20830 A29 2.07743 0.00018 0.00000 0.00295 0.00247 2.07989 A30 1.88087 0.00041 0.00000 0.00674 0.00680 1.88767 A31 1.85177 0.00022 0.00000 0.01319 0.01313 1.86490 A32 1.52323 0.00016 0.00000 0.02830 0.02845 1.55167 A33 1.70175 -0.00022 0.00000 0.01233 0.01242 1.71417 A34 2.22221 -0.00041 0.00000 -0.00427 -0.00518 2.21703 A35 1.88645 0.00059 0.00000 -0.00174 -0.00198 1.88447 A36 2.10439 -0.00028 0.00000 -0.01663 -0.01730 2.08710 A37 2.09567 -0.00083 0.00000 0.00005 -0.00001 2.09566 A38 2.07731 0.00129 0.00000 0.00308 0.00316 2.08048 A39 2.08245 -0.00040 0.00000 -0.00139 -0.00144 2.08101 A40 2.07642 -0.00072 0.00000 -0.00204 -0.00211 2.07431 A41 2.09557 0.00037 0.00000 0.00076 0.00080 2.09637 A42 2.08196 0.00034 0.00000 0.00220 0.00223 2.08419 A43 2.28168 0.00033 0.00000 0.00477 0.00475 2.28643 A44 1.86106 -0.00021 0.00000 -0.00165 -0.00162 1.85944 A45 2.14020 -0.00012 0.00000 -0.00305 -0.00307 2.13713 A46 2.29369 0.00004 0.00000 -0.00261 -0.00269 2.29100 A47 1.86332 -0.00034 0.00000 -0.00165 -0.00153 1.86179 A48 2.12604 0.00031 0.00000 0.00440 0.00432 2.13037 A49 1.92167 -0.00037 0.00000 -0.00208 -0.00214 1.91953 D1 -1.18089 -0.00007 0.00000 -0.00708 -0.00696 -1.18785 D2 -3.00749 0.00026 0.00000 0.00721 0.00727 -3.00022 D3 0.58261 -0.00083 0.00000 -0.02165 -0.02165 0.56095 D4 3.04048 -0.00015 0.00000 -0.01365 -0.01357 3.02691 D5 1.21388 0.00018 0.00000 0.00064 0.00065 1.21453 D6 -1.47921 -0.00091 0.00000 -0.02822 -0.02827 -1.50748 D7 1.02518 0.00003 0.00000 -0.01299 -0.01291 1.01227 D8 -0.80142 0.00036 0.00000 0.00129 0.00132 -0.80011 D9 2.78867 -0.00074 0.00000 -0.02757 -0.02760 2.76107 D10 -0.01084 -0.00028 0.00000 0.03272 0.03272 0.02188 D11 -2.06421 0.00006 0.00000 0.03635 0.03633 -2.02788 D12 2.17921 0.00008 0.00000 0.03467 0.03463 2.21384 D13 2.02380 -0.00026 0.00000 0.03982 0.03984 2.06363 D14 -0.02958 0.00008 0.00000 0.04344 0.04344 0.01387 D15 -2.06934 0.00010 0.00000 0.04176 0.04174 -2.02759 D16 -2.22213 0.00000 0.00000 0.04216 0.04219 -2.17994 D17 2.00768 0.00034 0.00000 0.04578 0.04580 2.05348 D18 -0.03208 0.00037 0.00000 0.04410 0.04410 0.01202 D19 -2.99191 0.00026 0.00000 -0.00377 -0.00364 -2.99555 D20 1.02758 0.00051 0.00000 -0.00075 -0.00066 1.02692 D21 -0.90463 0.00031 0.00000 -0.00534 -0.00531 -0.90994 D22 -0.92863 0.00006 0.00000 -0.00554 -0.00542 -0.93405 D23 3.09086 0.00030 0.00000 -0.00252 -0.00244 3.08842 D24 1.15865 0.00011 0.00000 -0.00711 -0.00709 1.15156 D25 1.18139 0.00088 0.00000 -0.00192 -0.00181 1.17958 D26 -1.08231 0.00113 0.00000 0.00110 0.00117 -1.08113 D27 -3.01451 0.00093 0.00000 -0.00348 -0.00348 -3.01799 D28 -0.62313 0.00040 0.00000 0.00048 0.00051 -0.62262 D29 2.77761 0.00038 0.00000 -0.00384 -0.00381 2.77379 D30 1.20241 -0.00034 0.00000 -0.02131 -0.02131 1.18110 D31 -1.68004 -0.00035 0.00000 -0.02563 -0.02563 -1.70567 D32 2.98517 -0.00047 0.00000 -0.02919 -0.02920 2.95597 D33 0.10272 -0.00048 0.00000 -0.03351 -0.03352 0.06919 D34 1.15738 0.00046 0.00000 -0.00850 -0.00855 1.14883 D35 -3.04923 0.00014 0.00000 -0.00967 -0.00967 -3.05891 D36 -1.04049 0.00017 0.00000 -0.00936 -0.00935 -1.04984 D37 2.94662 0.00035 0.00000 0.01603 0.01589 2.96251 D38 -1.26000 0.00004 0.00000 0.01486 0.01477 -1.24523 D39 0.74875 0.00006 0.00000 0.01516 0.01509 0.76384 D40 -0.55399 -0.00004 0.00000 -0.03446 -0.03449 -0.58848 D41 1.52258 -0.00036 0.00000 -0.03564 -0.03562 1.48697 D42 -2.75186 -0.00034 0.00000 -0.03533 -0.03530 -2.78715 D43 -1.16360 -0.00067 0.00000 -0.00926 -0.00929 -1.17290 D44 2.88255 -0.00032 0.00000 -0.01629 -0.01630 2.86625 D45 0.77966 -0.00005 0.00000 -0.00332 -0.00333 0.77634 D46 3.05765 -0.00019 0.00000 -0.00604 -0.00599 3.05165 D47 0.82061 0.00015 0.00000 -0.01306 -0.01300 0.80761 D48 -1.28227 0.00042 0.00000 -0.00009 -0.00003 -1.28230 D49 0.94436 0.00028 0.00000 -0.00978 -0.00986 0.93450 D50 -1.29267 0.00062 0.00000 -0.01680 -0.01687 -1.30954 D51 2.88762 0.00089 0.00000 -0.00383 -0.00389 2.88373 D52 -2.80991 0.00013 0.00000 0.02411 0.02408 -2.78583 D53 0.58427 -0.00007 0.00000 0.01654 0.01648 0.60074 D54 1.72667 0.00055 0.00000 0.00555 0.00558 1.73225 D55 -1.16234 0.00035 0.00000 -0.00202 -0.00202 -1.16436 D56 -0.04029 -0.00020 0.00000 -0.02936 -0.02937 -0.06966 D57 -2.92930 -0.00040 0.00000 -0.03692 -0.03697 -2.96627 D58 0.07306 0.00036 0.00000 0.01033 0.01042 0.08348 D59 1.80232 0.00058 0.00000 0.05682 0.05682 1.85914 D60 -1.73725 0.00029 0.00000 -0.00816 -0.00813 -1.74538 D61 -1.82245 0.00091 0.00000 0.04873 0.04900 -1.77346 D62 -0.09319 0.00113 0.00000 0.09523 0.09539 0.00221 D63 2.65043 0.00084 0.00000 0.03024 0.03045 2.68088 D64 1.85367 -0.00019 0.00000 0.00684 0.00692 1.86059 D65 -2.70025 0.00003 0.00000 0.05334 0.05332 -2.64693 D66 0.04336 -0.00026 0.00000 -0.01165 -0.01163 0.03174 D67 -1.29342 0.00020 0.00000 -0.00322 -0.00328 -1.29670 D68 1.82452 0.00037 0.00000 -0.00031 -0.00032 1.82420 D69 0.39871 -0.00062 0.00000 -0.03860 -0.03851 0.36020 D70 -2.76653 -0.00045 0.00000 -0.03569 -0.03556 -2.80208 D71 3.04862 0.00030 0.00000 0.00304 0.00302 3.05164 D72 -0.11662 0.00047 0.00000 0.00595 0.00597 -0.11064 D73 1.25345 -0.00010 0.00000 0.00432 0.00423 1.25768 D74 -1.87028 -0.00032 0.00000 -0.00507 -0.00508 -1.87536 D75 -3.11496 0.00020 0.00000 0.02301 0.02289 -3.09207 D76 0.04449 -0.00002 0.00000 0.01363 0.01358 0.05808 D77 -0.33945 -0.00012 0.00000 -0.03372 -0.03344 -0.37288 D78 2.82001 -0.00034 0.00000 -0.04311 -0.04274 2.77726 D79 0.02481 -0.00011 0.00000 -0.00084 -0.00083 0.02398 D80 2.90930 -0.00009 0.00000 0.00324 0.00325 2.91255 D81 -2.86614 -0.00024 0.00000 -0.00856 -0.00857 -2.87471 D82 0.01836 -0.00022 0.00000 -0.00448 -0.00449 0.01387 D83 0.14694 -0.00055 0.00000 0.00240 0.00240 0.14934 D84 -3.01593 -0.00039 0.00000 0.00515 0.00517 -3.01075 D85 -0.12136 0.00038 0.00000 -0.00944 -0.00938 -0.13074 D86 3.03600 0.00019 0.00000 -0.01764 -0.01755 3.01844 Item Value Threshold Converged? Maximum Force 0.008776 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.062822 0.001800 NO RMS Displacement 0.014699 0.001200 NO Predicted change in Energy=-4.603000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924149 0.784527 1.500489 2 6 0 -1.371318 1.384092 0.177529 3 6 0 -1.509438 -1.336684 0.191638 4 6 0 -1.019748 -0.772758 1.514595 5 1 0 -1.600891 1.178679 2.250644 6 1 0 -1.748776 -1.070959 2.260608 7 6 0 0.272949 0.654279 -1.132956 8 1 0 -0.065446 1.249996 -1.946293 9 6 0 0.285627 -0.711290 -1.074708 10 1 0 -0.037120 -1.387589 -1.829520 11 1 0 -1.435303 -2.402228 0.077111 12 1 0 -1.201517 2.438043 0.058570 13 6 0 -2.413031 -0.635176 -0.547500 14 1 0 -3.005594 -1.135789 -1.289156 15 6 0 -2.356744 0.760868 -0.547419 16 6 0 1.365237 1.163664 -0.269519 17 6 0 1.358500 -1.119051 -0.137190 18 8 0 1.766608 2.270264 -0.088356 19 8 0 1.754898 -2.195902 0.182798 20 8 0 1.898892 0.057049 0.389693 21 1 0 -2.916067 1.310924 -1.279608 22 1 0 0.063961 1.120446 1.774237 23 1 0 -0.085396 -1.227347 1.806550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519757 0.000000 3 C 2.560310 2.724316 0.000000 4 C 1.560280 2.561904 1.519219 0.000000 5 H 1.084467 2.095877 3.251910 2.165087 0.000000 6 H 2.168091 3.241754 2.099650 1.084869 2.254516 7 C 2.895693 2.225672 2.982513 3.273688 3.903206 8 H 3.582504 2.496779 3.653323 4.120676 4.469558 9 C 3.214446 2.950287 2.284076 2.900392 4.264844 10 H 4.073557 3.672948 2.501077 3.539305 5.067430 11 H 3.527419 3.788192 1.074242 2.212288 4.192202 12 H 2.211375 1.074148 3.789602 3.530197 2.559430 13 C 2.902858 2.385011 1.361954 2.492469 3.432091 14 H 3.975192 3.342429 2.114614 3.454910 4.456472 15 C 2.499363 1.372961 2.379886 2.896803 2.928316 16 C 2.918554 2.781578 3.837728 3.552597 3.892218 17 C 3.393535 3.717080 2.894919 2.916227 4.442894 18 O 3.460060 3.271480 4.880671 4.426423 4.242938 19 O 4.218596 4.752854 3.375533 3.390824 5.188940 20 O 3.119719 3.535581 3.687605 3.236116 4.119426 21 H 3.460314 2.124818 3.339611 3.968038 3.769596 22 H 1.078954 2.163103 3.319291 2.196830 1.732653 23 H 2.201095 3.335705 2.155874 1.079307 2.878004 6 7 8 9 10 6 H 0.000000 7 C 4.310464 0.000000 8 H 5.091016 1.063440 0.000000 9 C 3.923326 1.366870 2.174755 0.000000 10 H 4.445129 2.179580 2.640321 1.063620 0.000000 11 H 2.576471 3.704676 4.394247 2.673491 2.572867 12 H 4.178703 2.602997 2.592602 3.662542 4.422235 13 C 2.918323 3.036436 3.319887 2.750727 2.802616 14 H 3.766248 3.738661 3.842951 3.325406 3.027744 15 C 3.407379 2.696201 2.728762 3.070409 3.411790 16 C 4.592620 1.482595 2.205873 2.308536 3.302892 17 C 3.925164 2.305357 3.303461 1.481980 2.209943 18 O 5.388815 2.435901 2.801660 3.472155 4.434521 19 O 4.225935 3.471443 4.440821 2.438063 2.813205 20 O 4.251848 2.306261 3.276977 2.310290 3.280248 21 H 4.423694 3.259220 2.928177 3.792385 3.984058 22 H 2.885278 2.951739 3.725033 3.394242 4.391756 23 H 1.731317 3.508508 4.496828 2.950529 3.639920 11 12 13 14 15 11 H 0.000000 12 H 4.845949 0.000000 13 C 2.113898 3.358535 0.000000 14 H 2.436466 4.224137 1.073219 0.000000 15 C 3.353247 2.124779 1.397178 2.137403 0.000000 16 C 4.547390 2.884425 4.193853 5.042946 3.754013 17 C 3.081850 4.386903 3.824518 4.513604 4.183948 18 O 5.666727 2.976492 5.110947 5.984734 4.414867 19 O 3.198613 5.498115 4.510082 5.094387 5.116767 20 O 4.154829 3.923176 4.466563 5.319341 4.414066 21 H 4.221475 2.449652 2.139237 2.448370 1.073082 22 H 4.187751 2.506195 3.822062 4.888471 3.373306 23 H 2.488685 4.211442 3.363050 4.256682 3.827949 16 17 18 19 20 16 C 0.000000 17 C 2.286557 0.000000 18 O 1.191001 3.414146 0.000000 19 O 3.412200 1.191273 4.474405 0.000000 20 O 1.394255 1.397441 2.268116 2.267009 0.000000 21 H 4.401310 5.047952 4.926141 6.021161 5.248105 22 H 2.423247 3.216322 2.773147 4.048470 2.532735 23 H 3.483007 2.423776 4.387924 2.638438 2.755822 21 22 23 21 H 0.000000 22 H 4.271162 0.000000 23 H 4.896927 2.352761 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 -0.872113 0.688658 1.485592 2 6 0 -1.257834 1.394714 0.196264 3 6 0 -1.489595 -1.313619 0.014269 4 6 0 -1.021477 -0.861322 1.386974 5 1 0 -1.557527 1.053997 2.242431 6 1 0 -1.782751 -1.184009 2.089309 7 6 0 0.399678 0.698561 -1.115847 8 1 0 0.106921 1.361353 -1.894246 9 6 0 0.363708 -0.667307 -1.153871 10 1 0 0.041149 -1.277244 -1.963327 11 1 0 -1.448603 -2.370597 -0.173113 12 1 0 -1.048415 2.447513 0.156861 13 6 0 -2.345591 -0.529969 -0.698531 14 1 0 -2.932055 -0.955866 -1.490030 15 6 0 -2.241464 0.859711 -0.598259 16 6 0 1.481922 1.106550 -0.188279 17 6 0 1.392825 -1.178080 -0.217765 18 8 0 1.915307 2.182526 0.081789 19 8 0 1.742083 -2.288294 0.036354 20 8 0 1.956910 -0.061937 0.405833 21 1 0 -2.758961 1.479371 -1.305169 22 1 0 0.118119 0.968549 1.810002 23 1 0 -0.112626 -1.368810 1.672190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059013 0.8997908 0.6858573 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6556935395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000746 -0.002502 -0.003256 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603291589 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0019 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 0.000414588 -0.000882048 0.000037004 2 6 -0.002624352 -0.000294464 -0.000579890 3 6 0.004271914 -0.003352087 0.005123009 4 6 0.000821727 -0.000006137 -0.000489830 5 1 0.000056531 0.000005483 0.000015800 6 1 -0.000268303 0.000314868 -0.000197266 7 6 0.001365366 0.006947661 -0.001363422 8 1 0.000054593 -0.000198851 -0.000305772 9 6 -0.000154741 -0.007518214 0.000774176 10 1 -0.000075564 0.000600802 -0.000043334 11 1 0.000688921 0.000264882 -0.000126314 12 1 -0.000169177 0.000039931 0.000084256 13 6 -0.004798878 0.002869743 -0.004020591 14 1 -0.000369163 0.000084670 0.000126396 15 6 0.001193777 0.001010284 0.000634339 16 6 0.000128605 0.000247491 0.000972789 17 6 -0.000017613 -0.000441684 -0.000661588 18 8 -0.000264151 -0.000092859 0.000197494 19 8 -0.000702761 0.000266603 0.000336075 20 8 0.000823184 0.000143121 -0.000978515 21 1 0.000266175 0.000107477 -0.000159848 22 1 -0.000437511 -0.000216986 0.000244303 23 1 -0.000203167 0.000100315 0.000380728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007518214 RMS 0.001827772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006654489 RMS 0.000795840 Search for a saddle point. Step number 23 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 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04636 -0.00554 0.00624 0.00927 0.01454 Eigenvalues --- 0.01561 0.01747 0.02277 0.02397 0.02737 Eigenvalues --- 0.02949 0.03465 0.03780 0.04142 0.04229 Eigenvalues --- 0.04558 0.04614 0.04715 0.04873 0.04918 Eigenvalues --- 0.05489 0.05688 0.06557 0.06724 0.07648 Eigenvalues --- 0.08093 0.08301 0.09333 0.09733 0.10849 Eigenvalues --- 0.11989 0.12490 0.12503 0.13544 0.15316 Eigenvalues --- 0.17459 0.17820 0.21394 0.22200 0.23509 Eigenvalues --- 0.24469 0.25173 0.25597 0.26230 0.29215 Eigenvalues --- 0.31689 0.33247 0.34640 0.36954 0.37547 Eigenvalues --- 0.37616 0.37971 0.38169 0.38208 0.38359 Eigenvalues --- 0.38477 0.38488 0.40227 0.40316 0.42737 Eigenvalues --- 0.63282 1.03410 1.04820 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D3 1 0.60913 0.38403 -0.18331 0.17496 -0.15874 D6 D9 D78 R11 R7 1 -0.14868 -0.14570 0.13666 -0.13636 -0.13238 RFO step: Lambda0=2.102124700D-06 Lambda=-5.85394375D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.05247986 RMS(Int)= 0.00179459 Iteration 2 RMS(Cart)= 0.00207828 RMS(Int)= 0.00058577 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00058577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87192 0.00104 0.00000 0.00471 0.00432 2.87625 R2 2.94850 -0.00029 0.00000 -0.00907 -0.00993 2.93857 R3 2.04935 -0.00002 0.00000 0.00055 0.00055 2.04990 R4 2.03893 -0.00041 0.00000 -0.00417 -0.00417 2.03475 R5 4.20591 0.00128 0.00000 0.17401 0.17456 4.38047 R6 2.02985 0.00000 0.00000 -0.00084 -0.00084 2.02900 R7 2.59452 -0.00098 0.00000 -0.00804 -0.00747 2.58705 R8 2.87091 -0.00055 0.00000 -0.00963 -0.00993 2.86098 R9 4.31628 -0.00006 0.00000 -0.16863 -0.16918 4.14710 R10 2.03002 -0.00020 0.00000 -0.00090 -0.00090 2.02912 R11 2.57372 0.00665 0.00000 0.07655 0.07680 2.65052 R12 2.05011 -0.00004 0.00000 -0.00032 -0.00032 2.04979 R13 2.03959 -0.00012 0.00000 0.00071 0.00071 2.04031 R14 2.00961 0.00011 0.00000 -0.00185 -0.00185 2.00776 R15 2.58301 0.00585 0.00000 0.05679 0.05695 2.63996 R16 2.80170 0.00033 0.00000 -0.01352 -0.01365 2.78805 R17 2.00995 -0.00033 0.00000 -0.00010 -0.00010 2.00985 R18 2.80054 -0.00084 0.00000 0.00689 0.00711 2.80765 R19 2.02809 0.00008 0.00000 -0.00043 -0.00043 2.02766 R20 2.64028 0.00042 0.00000 -0.00417 -0.00333 2.63696 R21 2.02783 0.00003 0.00000 0.00069 0.00069 2.02852 R22 2.25067 -0.00015 0.00000 -0.00001 -0.00001 2.25066 R23 2.63476 0.00043 0.00000 0.00844 0.00822 2.64298 R24 2.25118 -0.00038 0.00000 -0.00081 -0.00081 2.25037 R25 2.64078 0.00074 0.00000 -0.00746 -0.00749 2.63329 A1 1.96449 0.00091 0.00000 0.00664 0.00428 1.96876 A2 1.84954 -0.00044 0.00000 0.00622 0.00679 1.85634 A3 1.94711 0.00007 0.00000 0.00157 0.00244 1.94956 A4 1.89470 -0.00015 0.00000 -0.00128 -0.00058 1.89411 A5 1.94395 -0.00051 0.00000 -0.00805 -0.00741 1.93655 A6 1.85754 0.00006 0.00000 -0.00513 -0.00551 1.85203 A7 1.73739 -0.00008 0.00000 -0.03489 -0.03442 1.70297 A8 2.02305 0.00009 0.00000 -0.00058 -0.00075 2.02230 A9 2.08489 0.00010 0.00000 0.01997 0.01815 2.10304 A10 1.71100 -0.00023 0.00000 0.00700 0.00675 1.71775 A11 1.64136 0.00046 0.00000 -0.02731 -0.02667 1.61469 A12 2.09483 -0.00026 0.00000 0.00414 0.00421 2.09904 A13 1.69899 0.00067 0.00000 0.05995 0.06031 1.75930 A14 2.02504 0.00017 0.00000 0.00451 0.00337 2.02841 A15 2.08892 -0.00051 0.00000 -0.02950 -0.03134 2.05759 A16 1.72971 -0.00050 0.00000 -0.00481 -0.00475 1.72496 A17 1.65037 -0.00027 0.00000 0.02005 0.02044 1.67081 A18 2.09305 0.00038 0.00000 -0.00614 -0.00646 2.08659 A19 1.96314 -0.00002 0.00000 0.00156 -0.00083 1.96231 A20 1.89836 -0.00029 0.00000 -0.00365 -0.00302 1.89533 A21 1.94957 0.00008 0.00000 -0.00300 -0.00233 1.94724 A22 1.85478 -0.00002 0.00000 -0.01323 -0.01251 1.84227 A23 1.93719 0.00020 0.00000 0.01151 0.01226 1.94945 A24 1.85455 0.00004 0.00000 0.00616 0.00584 1.86039 A25 1.60236 -0.00001 0.00000 -0.01393 -0.01448 1.58788 A26 1.88531 -0.00083 0.00000 -0.05780 -0.05781 1.82750 A27 1.65963 0.00086 0.00000 0.02212 0.02215 1.68178 A28 2.20830 0.00043 0.00000 0.00276 0.00074 2.20904 A29 2.07989 0.00034 0.00000 0.02240 0.02225 2.10214 A30 1.88767 -0.00072 0.00000 0.00236 0.00272 1.89039 A31 1.86490 -0.00010 0.00000 0.04624 0.04585 1.91075 A32 1.55167 0.00019 0.00000 0.03062 0.03127 1.58294 A33 1.71417 0.00006 0.00000 0.00942 0.00999 1.72416 A34 2.21703 0.00010 0.00000 -0.01622 -0.01871 2.19832 A35 1.88447 -0.00037 0.00000 -0.01668 -0.01724 1.86723 A36 2.08710 0.00022 0.00000 -0.00769 -0.00924 2.07786 A37 2.09566 0.00065 0.00000 0.00772 0.00798 2.10364 A38 2.08048 -0.00098 0.00000 -0.01492 -0.01551 2.06496 A39 2.08101 0.00036 0.00000 0.00820 0.00851 2.08952 A40 2.07431 0.00058 0.00000 0.00877 0.00847 2.08278 A41 2.09637 -0.00045 0.00000 -0.00918 -0.00912 2.08725 A42 2.08419 -0.00005 0.00000 0.00442 0.00455 2.08875 A43 2.28643 0.00004 0.00000 0.00674 0.00686 2.29330 A44 1.85944 -0.00011 0.00000 0.00088 0.00059 1.86003 A45 2.13713 0.00007 0.00000 -0.00743 -0.00731 2.12982 A46 2.29100 -0.00022 0.00000 -0.01049 -0.01065 2.28035 A47 1.86179 0.00011 0.00000 0.00718 0.00745 1.86924 A48 2.13037 0.00012 0.00000 0.00323 0.00307 2.13344 A49 1.91953 0.00119 0.00000 0.01036 0.01022 1.92974 D1 -1.18785 -0.00021 0.00000 -0.05411 -0.05383 -1.24168 D2 -3.00022 0.00007 0.00000 -0.04308 -0.04293 -3.04315 D3 0.56095 0.00031 0.00000 -0.10198 -0.10180 0.45915 D4 3.02691 -0.00026 0.00000 -0.06012 -0.05983 2.96708 D5 1.21453 0.00002 0.00000 -0.04909 -0.04892 1.16561 D6 -1.50748 0.00026 0.00000 -0.10799 -0.10780 -1.61527 D7 1.01227 -0.00012 0.00000 -0.05839 -0.05843 0.95384 D8 -0.80011 0.00016 0.00000 -0.04737 -0.04752 -0.84763 D9 2.76107 0.00039 0.00000 -0.10626 -0.10640 2.65467 D10 0.02188 0.00009 0.00000 0.13709 0.13724 0.15912 D11 -2.02788 0.00031 0.00000 0.15486 0.15507 -1.87281 D12 2.21384 0.00040 0.00000 0.15133 0.15115 2.36499 D13 2.06363 -0.00001 0.00000 0.14784 0.14779 2.21142 D14 0.01387 0.00022 0.00000 0.16562 0.16562 0.17949 D15 -2.02759 0.00031 0.00000 0.16209 0.16170 -1.86589 D16 -2.17994 -0.00031 0.00000 0.13620 0.13655 -2.04339 D17 2.05348 -0.00009 0.00000 0.15397 0.15438 2.20786 D18 0.01202 0.00000 0.00000 0.15044 0.15045 0.16248 D19 -2.99555 -0.00011 0.00000 -0.04031 -0.03986 -3.03541 D20 1.02692 -0.00032 0.00000 -0.01921 -0.01937 1.00755 D21 -0.90994 0.00031 0.00000 -0.01749 -0.01739 -0.92733 D22 -0.93405 -0.00009 0.00000 -0.04777 -0.04734 -0.98139 D23 3.08842 -0.00030 0.00000 -0.02667 -0.02686 3.06156 D24 1.15156 0.00033 0.00000 -0.02495 -0.02487 1.12669 D25 1.17958 -0.00031 0.00000 -0.04802 -0.04743 1.13216 D26 -1.08113 -0.00051 0.00000 -0.02693 -0.02694 -1.10807 D27 -3.01799 0.00012 0.00000 -0.02521 -0.02495 -3.04294 D28 -0.62262 0.00040 0.00000 0.04079 0.04113 -0.58149 D29 2.77379 0.00004 0.00000 0.02245 0.02259 2.79638 D30 1.18110 0.00060 0.00000 -0.01211 -0.01187 1.16924 D31 -1.70567 0.00024 0.00000 -0.03044 -0.03041 -1.73608 D32 2.95597 0.00055 0.00000 -0.01963 -0.01934 2.93662 D33 0.06919 0.00020 0.00000 -0.03797 -0.03789 0.03130 D34 1.14883 0.00030 0.00000 -0.05949 -0.06049 1.08834 D35 -3.05891 -0.00008 0.00000 -0.07145 -0.07245 -3.13136 D36 -1.04984 0.00006 0.00000 -0.06580 -0.06650 -1.11634 D37 2.96251 0.00013 0.00000 -0.03176 -0.03185 2.93066 D38 -1.24523 -0.00024 0.00000 -0.04372 -0.04381 -1.28904 D39 0.76384 -0.00011 0.00000 -0.03807 -0.03786 0.72598 D40 -0.58848 0.00033 0.00000 -0.11228 -0.11167 -0.70015 D41 1.48697 -0.00004 0.00000 -0.12424 -0.12363 1.36334 D42 -2.78715 0.00009 0.00000 -0.11859 -0.11768 -2.90483 D43 -1.17290 0.00055 0.00000 -0.00390 -0.00430 -1.17719 D44 2.86625 0.00040 0.00000 -0.00802 -0.00891 2.85734 D45 0.77634 0.00014 0.00000 -0.00556 -0.00567 0.77067 D46 3.05165 0.00033 0.00000 -0.02245 -0.02261 3.02904 D47 0.80761 0.00017 0.00000 -0.02658 -0.02723 0.78039 D48 -1.28230 -0.00009 0.00000 -0.02412 -0.02398 -1.30628 D49 0.93450 0.00009 0.00000 -0.01994 -0.01988 0.91462 D50 -1.30954 -0.00006 0.00000 -0.02406 -0.02449 -1.33403 D51 2.88373 -0.00032 0.00000 -0.02160 -0.02125 2.86248 D52 -2.78583 0.00015 0.00000 0.05258 0.05183 -2.73400 D53 0.60074 -0.00001 0.00000 0.04686 0.04613 0.64687 D54 1.73225 -0.00038 0.00000 -0.02366 -0.02331 1.70894 D55 -1.16436 -0.00053 0.00000 -0.02937 -0.02901 -1.19337 D56 -0.06966 0.00029 0.00000 -0.02890 -0.02869 -0.09835 D57 -2.96627 0.00014 0.00000 -0.03462 -0.03440 -3.00067 D58 0.08348 -0.00067 0.00000 0.01885 0.01887 0.10234 D59 1.85914 -0.00046 0.00000 0.09074 0.08994 1.94908 D60 -1.74538 -0.00054 0.00000 -0.00430 -0.00422 -1.74960 D61 -1.77346 -0.00018 0.00000 0.08646 0.08656 -1.68690 D62 0.00221 0.00003 0.00000 0.15835 0.15763 0.15984 D63 2.68088 -0.00005 0.00000 0.06331 0.06347 2.74435 D64 1.86059 -0.00032 0.00000 0.02140 0.02155 1.88214 D65 -2.64693 -0.00011 0.00000 0.09329 0.09262 -2.55431 D66 0.03174 -0.00019 0.00000 -0.00175 -0.00153 0.03020 D67 -1.29670 -0.00034 0.00000 -0.04718 -0.04723 -1.34393 D68 1.82420 -0.00019 0.00000 -0.03609 -0.03635 1.78785 D69 0.36020 0.00018 0.00000 -0.04760 -0.04779 0.31241 D70 -2.80208 0.00033 0.00000 -0.03651 -0.03692 -2.83900 D71 3.05164 0.00037 0.00000 0.00594 0.00587 3.05751 D72 -0.11064 0.00052 0.00000 0.01703 0.01674 -0.09390 D73 1.25768 -0.00010 0.00000 -0.07322 -0.07276 1.18492 D74 -1.87536 0.00001 0.00000 -0.06284 -0.06247 -1.93782 D75 -3.09207 -0.00029 0.00000 -0.02379 -0.02388 -3.11595 D76 0.05808 -0.00019 0.00000 -0.01341 -0.01358 0.04449 D77 -0.37288 -0.00039 0.00000 -0.11292 -0.11309 -0.48597 D78 2.77726 -0.00028 0.00000 -0.10253 -0.10279 2.67447 D79 0.02398 -0.00018 0.00000 -0.01253 -0.01278 0.01119 D80 2.91255 0.00011 0.00000 0.00365 0.00375 2.91631 D81 -2.87471 -0.00038 0.00000 -0.01816 -0.01840 -2.89311 D82 0.01387 -0.00008 0.00000 -0.00198 -0.00187 0.01200 D83 0.14934 -0.00049 0.00000 -0.02470 -0.02477 0.12457 D84 -3.01075 -0.00036 0.00000 -0.01459 -0.01495 -3.02570 D85 -0.13074 0.00039 0.00000 0.02374 0.02393 -0.10680 D86 3.01844 0.00048 0.00000 0.03304 0.03326 3.05170 Item Value Threshold Converged? Maximum Force 0.006654 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.211082 0.001800 NO RMS Displacement 0.052523 0.001200 NO Predicted change in Energy=-2.613457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915064 0.761539 1.512703 2 6 0 -1.418641 1.392996 0.222628 3 6 0 -1.450788 -1.337937 0.166554 4 6 0 -1.053980 -0.787254 1.519839 5 1 0 -1.528357 1.166254 2.310688 6 1 0 -1.860476 -1.059090 2.192332 7 6 0 0.291847 0.664674 -1.161968 8 1 0 -0.092560 1.238673 -1.969173 9 6 0 0.272602 -0.727482 -1.047250 10 1 0 -0.005985 -1.413210 -1.811017 11 1 0 -1.369621 -2.401696 0.044901 12 1 0 -1.259985 2.450468 0.125588 13 6 0 -2.404487 -0.627376 -0.576971 14 1 0 -2.989001 -1.122303 -1.328435 15 6 0 -2.375732 0.766951 -0.529855 16 6 0 1.400757 1.182393 -0.337948 17 6 0 1.358140 -1.100260 -0.103813 18 8 0 1.830443 2.284386 -0.198457 19 8 0 1.725265 -2.168418 0.273500 20 8 0 1.935675 0.085639 0.345489 21 1 0 -2.947608 1.334589 -1.239102 22 1 0 0.096193 1.058499 1.733055 23 1 0 -0.162502 -1.263976 1.898948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522045 0.000000 3 C 2.550865 2.731697 0.000000 4 C 1.555026 2.563050 1.513965 0.000000 5 H 1.084760 2.103199 3.297620 2.160247 0.000000 6 H 2.161108 3.176110 2.085516 1.084702 2.253101 7 C 2.935963 2.318044 2.968534 3.333382 3.952729 8 H 3.609381 2.566379 3.611790 4.147519 4.514861 9 C 3.190782 2.994882 2.194549 2.890214 4.255048 10 H 4.074686 3.742473 2.450287 3.547495 5.095067 11 H 3.516691 3.799168 1.073765 2.209411 4.229569 12 H 2.212587 1.073702 3.793428 3.531178 2.548704 13 C 2.917910 2.386033 1.402594 2.499209 3.510454 14 H 3.990255 3.346424 2.155827 3.459658 4.540285 15 C 2.511100 1.369009 2.402303 2.892028 2.991016 16 C 2.994170 2.882292 3.838996 3.654670 3.949081 17 C 3.353636 3.746118 2.831901 2.924473 4.393036 18 O 3.575604 3.395355 4.901115 4.550539 4.339075 19 O 4.134200 4.750832 3.284577 3.344425 5.084902 20 O 3.153719 3.602182 3.677869 3.328525 4.126652 21 H 3.468725 2.116083 3.370273 3.962298 3.826699 22 H 1.076746 2.165179 3.254224 2.185214 1.727552 23 H 2.195050 3.383406 2.160171 1.079685 2.817997 6 7 8 9 10 6 H 0.000000 7 C 4.342255 0.000000 8 H 5.071821 1.062461 0.000000 9 C 3.892926 1.397007 2.202056 0.000000 10 H 4.426211 2.197173 2.658006 1.063566 0.000000 11 H 2.579726 3.690479 4.351973 2.587022 2.506200 12 H 4.116919 2.693519 2.686885 3.718029 4.500107 13 C 2.855059 3.046609 3.281063 2.719924 2.809487 14 H 3.697751 3.739647 3.791323 3.297424 3.035770 15 C 3.318165 2.743356 2.739897 3.084591 3.465571 16 C 4.697042 1.475373 2.212252 2.328834 3.299396 17 C 3.953918 2.317685 3.324861 1.485742 2.207559 18 O 5.524273 2.432920 2.815473 3.495521 4.432272 19 O 4.215455 3.484490 4.465685 2.435346 2.812966 20 O 4.374014 2.304318 3.286470 2.316614 3.266054 21 H 4.322765 3.308898 2.948475 3.828668 4.065789 22 H 2.919533 2.928231 3.711412 3.309221 4.322063 23 H 1.735271 3.646277 4.607657 3.026091 3.716263 11 12 13 14 15 11 H 0.000000 12 H 4.854074 0.000000 13 C 2.146133 3.358064 0.000000 14 H 2.478970 4.227100 1.072990 0.000000 15 C 3.373859 2.123377 1.395418 2.140819 0.000000 16 C 4.546126 2.983694 4.220460 5.055954 3.804115 17 C 3.025976 4.417564 3.821631 4.516395 4.196402 18 O 5.679701 3.111806 5.153277 6.009112 4.483787 19 O 3.112073 5.501610 4.489206 5.087717 5.106853 20 O 4.147550 3.981585 4.494033 5.339811 4.451814 21 H 4.254238 2.440417 2.140725 2.458864 1.073447 22 H 4.119639 2.522053 3.798920 4.862822 3.363953 23 H 2.487776 4.259856 3.400284 4.292455 3.862918 16 17 18 19 20 16 C 0.000000 17 C 2.295025 0.000000 18 O 1.190998 3.418751 0.000000 19 O 3.421566 1.190844 4.478981 0.000000 20 O 1.398604 1.393476 2.267475 2.265000 0.000000 21 H 4.443369 5.075120 4.981449 6.032808 5.283679 22 H 2.450773 3.102714 2.870743 3.898354 2.501098 23 H 3.664998 2.519962 4.578408 2.650238 2.938886 21 22 23 21 H 0.000000 22 H 4.263176 0.000000 23 H 4.935253 2.342719 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 -0.866267 0.620823 1.519581 2 6 0 -1.268133 1.427607 0.293112 3 6 0 -1.480085 -1.270403 -0.078356 4 6 0 -1.108512 -0.905046 1.343100 5 1 0 -1.486349 0.976108 2.335654 6 1 0 -1.960732 -1.192376 1.949516 7 6 0 0.450294 0.739082 -1.101976 8 1 0 0.141704 1.426145 -1.851336 9 6 0 0.332967 -0.652188 -1.149196 10 1 0 0.043754 -1.226077 -1.996651 11 1 0 -1.464781 -2.316821 -0.318665 12 1 0 -1.034997 2.475223 0.324477 13 6 0 -2.349857 -0.414457 -0.769820 14 1 0 -2.931812 -0.778760 -1.594392 15 6 0 -2.230169 0.960100 -0.561353 16 6 0 1.553211 1.080338 -0.183366 17 6 0 1.347742 -1.205245 -0.215501 18 8 0 2.048856 2.126128 0.097942 19 8 0 1.625391 -2.332527 0.049558 20 8 0 1.982459 -0.121676 0.388476 21 1 0 -2.730442 1.643253 -1.221139 22 1 0 0.151658 0.818095 1.809915 23 1 0 -0.268786 -1.483843 1.697463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020195 0.8872959 0.6785521 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.4923357457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.92D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999725 -0.015812 0.003898 0.016876 Ang= -2.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.601760762 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0022 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 -0.000925889 0.001876063 -0.000127771 2 6 0.011642129 -0.002100440 0.000384124 3 6 -0.011900810 0.011535580 -0.016679755 4 6 -0.001442114 0.000374390 0.001487834 5 1 -0.000401392 0.000088868 -0.000078943 6 1 0.000383551 -0.000023660 0.000961589 7 6 -0.006651051 -0.013181256 0.006860729 8 1 0.001539239 -0.000075191 -0.001112052 9 6 -0.003000838 0.014587629 0.001365621 10 1 -0.000458022 -0.000173942 -0.000690993 11 1 0.000067025 -0.000000771 -0.000527975 12 1 -0.000602044 0.000108023 0.000037629 13 6 0.014191500 -0.005569999 0.012138963 14 1 0.000541853 -0.000521130 0.000476316 15 6 -0.004161349 -0.006226180 -0.002877889 16 6 -0.001697655 -0.001888370 -0.001505528 17 6 0.001003088 0.001577390 -0.000890539 18 8 0.000124213 0.001225814 0.000912966 19 8 0.000303318 -0.001040330 0.000787229 20 8 -0.000009349 -0.000811783 0.001114722 21 1 -0.000201629 -0.000742484 -0.000210853 22 1 0.001153548 0.001212794 -0.000583955 23 1 0.000502679 -0.000231015 -0.001241468 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679755 RMS 0.004914345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019983359 RMS 0.002289331 Search for a saddle point. Step number 24 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 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04652 -0.00198 0.00256 0.00961 0.01449 Eigenvalues --- 0.01580 0.01759 0.02315 0.02390 0.02761 Eigenvalues --- 0.03076 0.03456 0.03791 0.04151 0.04254 Eigenvalues --- 0.04544 0.04630 0.04758 0.04920 0.04925 Eigenvalues --- 0.05508 0.05732 0.06596 0.06705 0.07652 Eigenvalues --- 0.08105 0.08320 0.09348 0.09739 0.10878 Eigenvalues --- 0.12009 0.12501 0.12592 0.13570 0.15392 Eigenvalues --- 0.17550 0.17834 0.21371 0.22386 0.23868 Eigenvalues --- 0.24335 0.25242 0.25705 0.26248 0.30304 Eigenvalues --- 0.31949 0.33291 0.35542 0.36956 0.37550 Eigenvalues --- 0.37639 0.37972 0.38174 0.38211 0.38361 Eigenvalues --- 0.38479 0.38488 0.40229 0.40334 0.43008 Eigenvalues --- 0.63446 1.03411 1.04826 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D3 1 -0.58565 -0.41518 0.19174 -0.17010 0.14914 D78 D6 D77 D9 R11 1 -0.14576 0.13793 -0.13778 0.13569 0.13360 RFO step: Lambda0=1.223941355D-04 Lambda=-3.27179656D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.04144086 RMS(Int)= 0.00119362 Iteration 2 RMS(Cart)= 0.00100215 RMS(Int)= 0.00071144 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00071144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87625 -0.00386 0.00000 -0.01725 -0.01713 2.85912 R2 2.93857 -0.00056 0.00000 0.00181 0.00216 2.94073 R3 2.04990 0.00020 0.00000 0.00115 0.00115 2.05105 R4 2.03475 0.00130 0.00000 0.00416 0.00416 2.03891 R5 4.38047 -0.00691 0.00000 0.15210 0.15142 4.53189 R6 2.02900 0.00001 0.00000 0.00022 0.00022 2.02922 R7 2.58705 0.00390 0.00000 -0.01156 -0.01157 2.57549 R8 2.86098 0.00212 0.00000 0.02082 0.02101 2.88199 R9 4.14710 -0.00403 0.00000 -0.18681 -0.18631 3.96078 R10 2.02912 0.00007 0.00000 0.00220 0.00220 2.03132 R11 2.65052 -0.01998 0.00000 -0.06771 -0.06772 2.58280 R12 2.04979 0.00032 0.00000 -0.00035 -0.00035 2.04944 R13 2.04031 0.00008 0.00000 -0.00129 -0.00129 2.03902 R14 2.00776 0.00025 0.00000 -0.00226 -0.00226 2.00550 R15 2.63996 -0.01372 0.00000 -0.03972 -0.03939 2.60057 R16 2.78805 -0.00076 0.00000 -0.01732 -0.01690 2.77115 R17 2.00985 0.00073 0.00000 0.00419 0.00419 2.01404 R18 2.80765 0.00129 0.00000 0.02278 0.02274 2.83038 R19 2.02766 -0.00039 0.00000 -0.00028 -0.00028 2.02737 R20 2.63696 -0.00440 0.00000 -0.00403 -0.00406 2.63289 R21 2.02852 -0.00015 0.00000 -0.00097 -0.00097 2.02755 R22 2.25066 0.00129 0.00000 0.00120 0.00120 2.25186 R23 2.64298 -0.00044 0.00000 0.01130 0.01097 2.65395 R24 2.25037 0.00128 0.00000 -0.00015 -0.00015 2.25022 R25 2.63329 -0.00158 0.00000 -0.01433 -0.01497 2.61832 A1 1.96876 -0.00280 0.00000 -0.01225 -0.01200 1.95676 A2 1.85634 0.00143 0.00000 0.00780 0.00764 1.86398 A3 1.94956 -0.00060 0.00000 -0.01055 -0.01045 1.93910 A4 1.89411 0.00033 0.00000 0.00665 0.00671 1.90082 A5 1.93655 0.00207 0.00000 0.01215 0.01184 1.94838 A6 1.85203 -0.00029 0.00000 -0.00286 -0.00286 1.84917 A7 1.70297 0.00040 0.00000 -0.03590 -0.03530 1.66767 A8 2.02230 -0.00070 0.00000 0.00751 0.00736 2.02966 A9 2.10304 -0.00003 0.00000 0.02132 0.02019 2.12323 A10 1.71775 0.00071 0.00000 0.01631 0.01654 1.73429 A11 1.61469 -0.00119 0.00000 -0.03303 -0.03310 1.58159 A12 2.09904 0.00079 0.00000 -0.00945 -0.00983 2.08920 A13 1.75930 -0.00191 0.00000 0.01127 0.01090 1.77021 A14 2.02841 -0.00035 0.00000 -0.02463 -0.02522 2.00319 A15 2.05759 0.00160 0.00000 0.00369 0.00257 2.06015 A16 1.72496 0.00049 0.00000 0.03103 0.03131 1.75627 A17 1.67081 0.00130 0.00000 0.03302 0.03350 1.70431 A18 2.08659 -0.00121 0.00000 -0.01616 -0.01761 2.06898 A19 1.96231 -0.00020 0.00000 -0.00166 -0.00135 1.96096 A20 1.89533 0.00033 0.00000 0.00839 0.00822 1.90356 A21 1.94724 -0.00008 0.00000 -0.00330 -0.00331 1.94393 A22 1.84227 0.00034 0.00000 -0.00007 -0.00003 1.84224 A23 1.94945 -0.00035 0.00000 0.00056 0.00031 1.94976 A24 1.86039 0.00003 0.00000 -0.00349 -0.00344 1.85696 A25 1.58788 0.00101 0.00000 -0.05551 -0.05497 1.53291 A26 1.82750 0.00140 0.00000 -0.02834 -0.02926 1.79824 A27 1.68178 -0.00256 0.00000 -0.02928 -0.02828 1.65350 A28 2.20904 -0.00167 0.00000 0.00481 0.00140 2.21044 A29 2.10214 -0.00024 0.00000 0.02599 0.02299 2.12513 A30 1.89039 0.00183 0.00000 0.01937 0.01801 1.90840 A31 1.91075 0.00033 0.00000 0.03398 0.03396 1.94471 A32 1.58294 -0.00015 0.00000 0.07645 0.07757 1.66051 A33 1.72416 -0.00045 0.00000 -0.00073 -0.00019 1.72397 A34 2.19832 -0.00081 0.00000 -0.03013 -0.03421 2.16411 A35 1.86723 0.00105 0.00000 -0.00925 -0.01043 1.85680 A36 2.07786 -0.00013 0.00000 -0.02592 -0.02869 2.04917 A37 2.10364 -0.00229 0.00000 -0.00734 -0.00744 2.09620 A38 2.06496 0.00309 0.00000 0.00657 0.00673 2.07169 A39 2.08952 -0.00086 0.00000 -0.00248 -0.00262 2.08690 A40 2.08278 -0.00183 0.00000 -0.00277 -0.00263 2.08015 A41 2.08725 0.00170 0.00000 0.00737 0.00723 2.09448 A42 2.08875 -0.00004 0.00000 -0.00106 -0.00122 2.08752 A43 2.29330 0.00025 0.00000 0.01089 0.01073 2.30403 A44 1.86003 0.00004 0.00000 -0.00321 -0.00292 1.85710 A45 2.12982 -0.00029 0.00000 -0.00761 -0.00777 2.12205 A46 2.28035 0.00029 0.00000 -0.00914 -0.00902 2.27134 A47 1.86924 -0.00015 0.00000 0.00040 0.00003 1.86927 A48 2.13344 -0.00016 0.00000 0.00843 0.00853 2.14197 A49 1.92974 -0.00283 0.00000 -0.00847 -0.00929 1.92045 D1 -1.24168 0.00031 0.00000 0.03149 0.03201 -1.20967 D2 -3.04315 -0.00054 0.00000 0.03003 0.03019 -3.01296 D3 0.45915 -0.00085 0.00000 -0.02492 -0.02531 0.43384 D4 2.96708 0.00058 0.00000 0.02529 0.02577 2.99286 D5 1.16561 -0.00027 0.00000 0.02383 0.02395 1.18956 D6 -1.61527 -0.00059 0.00000 -0.03112 -0.03155 -1.64682 D7 0.95384 0.00040 0.00000 0.02960 0.03016 0.98400 D8 -0.84763 -0.00045 0.00000 0.02813 0.02834 -0.81929 D9 2.65467 -0.00077 0.00000 -0.02681 -0.02716 2.62751 D10 0.15912 -0.00066 0.00000 -0.00313 -0.00291 0.15621 D11 -1.87281 -0.00117 0.00000 -0.00735 -0.00728 -1.88009 D12 2.36499 -0.00135 0.00000 -0.00635 -0.00621 2.35878 D13 2.21142 -0.00035 0.00000 0.00352 0.00367 2.21509 D14 0.17949 -0.00086 0.00000 -0.00070 -0.00070 0.17879 D15 -1.86589 -0.00104 0.00000 0.00030 0.00037 -1.86552 D16 -2.04339 0.00066 0.00000 0.01083 0.01101 -2.03238 D17 2.20786 0.00016 0.00000 0.00661 0.00665 2.21450 D18 0.16248 -0.00003 0.00000 0.00761 0.00771 0.17019 D19 -3.03541 0.00078 0.00000 0.02327 0.02359 -3.01182 D20 1.00755 0.00187 0.00000 0.04401 0.04406 1.05161 D21 -0.92733 0.00046 0.00000 0.03923 0.03951 -0.88781 D22 -0.98139 0.00031 0.00000 0.02626 0.02633 -0.95506 D23 3.06156 0.00140 0.00000 0.04701 0.04681 3.10837 D24 1.12669 -0.00001 0.00000 0.04222 0.04226 1.16895 D25 1.13216 0.00097 0.00000 0.01233 0.01180 1.14396 D26 -1.10807 0.00207 0.00000 0.03307 0.03228 -1.07579 D27 -3.04294 0.00065 0.00000 0.02829 0.02773 -3.01522 D28 -0.58149 -0.00090 0.00000 0.04828 0.04827 -0.53322 D29 2.79638 -0.00004 0.00000 0.03157 0.03169 2.82807 D30 1.16924 -0.00115 0.00000 -0.01054 -0.01109 1.15815 D31 -1.73608 -0.00029 0.00000 -0.02724 -0.02766 -1.76375 D32 2.93662 -0.00091 0.00000 -0.01293 -0.01289 2.92373 D33 0.03130 -0.00005 0.00000 -0.02964 -0.02947 0.00183 D34 1.08834 -0.00012 0.00000 0.04705 0.04745 1.13579 D35 -3.13136 0.00037 0.00000 0.05625 0.05664 -3.07472 D36 -1.11634 0.00043 0.00000 0.05235 0.05271 -1.06363 D37 2.93066 -0.00075 0.00000 0.08127 0.08112 3.01178 D38 -1.28904 -0.00025 0.00000 0.09047 0.09031 -1.19873 D39 0.72598 -0.00020 0.00000 0.08657 0.08638 0.81236 D40 -0.70015 -0.00103 0.00000 0.00055 0.00056 -0.69959 D41 1.36334 -0.00053 0.00000 0.00975 0.00976 1.37309 D42 -2.90483 -0.00048 0.00000 0.00586 0.00583 -2.89900 D43 -1.17719 -0.00149 0.00000 0.01158 0.01262 -1.16458 D44 2.85734 -0.00063 0.00000 -0.00087 -0.00186 2.85548 D45 0.77067 -0.00043 0.00000 0.01145 0.01158 0.78225 D46 3.02904 -0.00073 0.00000 0.02497 0.02620 3.05524 D47 0.78039 0.00013 0.00000 0.01252 0.01172 0.79211 D48 -1.30628 0.00033 0.00000 0.02484 0.02516 -1.28112 D49 0.91462 0.00011 0.00000 0.02713 0.02796 0.94258 D50 -1.33403 0.00097 0.00000 0.01468 0.01349 -1.32055 D51 2.86248 0.00117 0.00000 0.02700 0.02693 2.88941 D52 -2.73400 -0.00007 0.00000 0.00945 0.00948 -2.72452 D53 0.64687 0.00034 0.00000 0.02498 0.02496 0.67183 D54 1.70894 0.00099 0.00000 -0.02357 -0.02365 1.68529 D55 -1.19337 0.00140 0.00000 -0.00805 -0.00817 -1.20154 D56 -0.09835 -0.00008 0.00000 -0.07619 -0.07602 -0.17437 D57 -3.00067 0.00033 0.00000 -0.06066 -0.06054 -3.06121 D58 0.10234 0.00159 0.00000 -0.02792 -0.02788 0.07447 D59 1.94908 0.00121 0.00000 0.08795 0.08673 2.03580 D60 -1.74960 0.00149 0.00000 -0.03713 -0.03703 -1.78662 D61 -1.68690 -0.00016 0.00000 0.06637 0.06651 -1.62039 D62 0.15984 -0.00054 0.00000 0.18223 0.18111 0.34095 D63 2.74435 -0.00027 0.00000 0.05715 0.05736 2.80171 D64 1.88214 -0.00007 0.00000 -0.06492 -0.06492 1.81722 D65 -2.55431 -0.00045 0.00000 0.05094 0.04969 -2.50463 D66 0.03020 -0.00017 0.00000 -0.07414 -0.07407 -0.04387 D67 -1.34393 0.00092 0.00000 -0.00127 -0.00159 -1.34551 D68 1.78785 0.00066 0.00000 0.00785 0.00713 1.79498 D69 0.31241 0.00053 0.00000 -0.07961 -0.08050 0.23190 D70 -2.83900 0.00027 0.00000 -0.07050 -0.07179 -2.91079 D71 3.05751 -0.00002 0.00000 0.03615 0.03712 3.09463 D72 -0.09390 -0.00028 0.00000 0.04526 0.04584 -0.04806 D73 1.18492 -0.00051 0.00000 0.02524 0.02546 1.21038 D74 -1.93782 0.00005 0.00000 0.04399 0.04393 -1.89389 D75 -3.11595 -0.00001 0.00000 0.05914 0.05915 -3.05681 D76 0.04449 0.00055 0.00000 0.07789 0.07761 0.12210 D77 -0.48597 -0.00005 0.00000 -0.05780 -0.05764 -0.54361 D78 2.67447 0.00051 0.00000 -0.03904 -0.03918 2.63530 D79 0.01119 -0.00002 0.00000 -0.05501 -0.05485 -0.04366 D80 2.91631 -0.00064 0.00000 -0.03714 -0.03718 2.87913 D81 -2.89311 0.00060 0.00000 -0.03891 -0.03877 -2.93188 D82 0.01200 -0.00003 0.00000 -0.02104 -0.02110 -0.00909 D83 0.12457 0.00031 0.00000 0.00412 0.00433 0.12890 D84 -3.02570 0.00009 0.00000 0.01232 0.01205 -3.01365 D85 -0.10680 -0.00048 0.00000 -0.04953 -0.04908 -0.15588 D86 3.05170 0.00003 0.00000 -0.03250 -0.03208 3.01962 Item Value Threshold Converged? Maximum Force 0.019983 0.000450 NO RMS Force 0.002289 0.000300 NO Maximum Displacement 0.154844 0.001800 NO RMS Displacement 0.041435 0.001200 NO Predicted change in Energy=-1.817777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922734 0.799858 1.513214 2 6 0 -1.464127 1.413027 0.240413 3 6 0 -1.411107 -1.298943 0.131416 4 6 0 -1.009172 -0.753831 1.497862 5 1 0 -1.532467 1.178029 2.327610 6 1 0 -1.790711 -1.071910 2.179182 7 6 0 0.313748 0.632903 -1.167352 8 1 0 -0.099332 1.222361 -1.947215 9 6 0 0.232593 -0.734989 -1.040437 10 1 0 0.007036 -1.395812 -1.845626 11 1 0 -1.361326 -2.368894 0.040870 12 1 0 -1.325749 2.471752 0.126216 13 6 0 -2.373395 -0.628232 -0.570135 14 1 0 -2.952893 -1.140667 -1.313491 15 6 0 -2.380464 0.764506 -0.532384 16 6 0 1.384226 1.138349 -0.301898 17 6 0 1.329887 -1.138335 -0.104173 18 8 0 1.822294 2.233432 -0.131961 19 8 0 1.689005 -2.221393 0.236321 20 8 0 1.892070 0.027264 0.390889 21 1 0 -2.958528 1.311348 -1.252097 22 1 0 0.081593 1.140438 1.711855 23 1 0 -0.094311 -1.202206 1.853158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512979 0.000000 3 C 2.559851 2.714677 0.000000 4 C 1.556168 2.546260 1.525081 0.000000 5 H 1.085370 2.101497 3.312611 2.166658 0.000000 6 H 2.168043 3.168658 2.094992 1.084515 2.269570 7 C 2.956721 2.398173 2.897231 3.282760 3.990042 8 H 3.582048 2.585485 3.521141 4.074519 4.508877 9 C 3.195571 3.022154 2.095956 2.825827 4.256621 10 H 4.119132 3.795452 2.434996 3.552989 5.139127 11 H 3.521526 3.788576 1.074929 2.203466 4.223640 12 H 2.209392 1.073819 3.771664 3.519378 2.561755 13 C 2.912765 2.377077 1.366758 2.480623 3.516627 14 H 3.984651 3.339520 2.118941 3.439680 4.544401 15 C 2.512110 1.362889 2.374469 2.882306 3.011589 16 C 2.954873 2.912501 3.733903 3.542293 3.927211 17 C 3.383317 3.799303 2.755783 2.861041 4.412730 18 O 3.506696 3.407681 4.796032 4.426880 4.291595 19 O 4.192804 4.811577 3.236142 3.320450 5.129079 20 O 3.127241 3.634149 3.568911 3.201985 4.099098 21 H 3.471747 2.114512 3.335002 3.953129 3.855610 22 H 1.078947 2.151441 3.267495 2.196319 1.727935 23 H 2.193196 3.364044 2.169725 1.079003 2.821156 6 7 8 9 10 6 H 0.000000 7 C 4.305162 0.000000 8 H 5.015137 1.061265 0.000000 9 C 3.817489 1.376162 2.182577 0.000000 10 H 4.419942 2.160974 2.622302 1.065782 0.000000 11 H 2.537502 3.643687 4.294441 2.525757 2.525504 12 H 4.121698 2.782559 2.713705 3.751360 4.541204 13 C 2.845192 3.027848 3.239198 2.650237 2.807581 14 H 3.681598 3.719926 3.758766 3.222803 3.018187 15 C 3.327585 2.771151 2.723038 3.055269 3.477317 16 C 4.595784 1.466428 2.216996 2.319718 3.271348 17 C 3.867332 2.302210 3.318487 1.497775 2.202018 18 O 5.414838 2.430935 2.830205 3.487693 4.404909 19 O 4.147825 3.465348 4.452576 2.441443 2.800911 20 O 4.238992 2.299134 3.295553 2.320256 3.252767 21 H 4.337902 3.342942 2.943826 3.796782 4.059011 22 H 2.935711 2.932802 3.664457 3.333938 4.369645 23 H 1.732352 3.557755 4.507926 2.949246 3.705234 11 12 13 14 15 11 H 0.000000 12 H 4.841529 0.000000 13 C 2.104166 3.345500 0.000000 14 H 2.424030 4.215439 1.072840 0.000000 15 C 3.344467 2.112076 1.393268 2.137168 0.000000 16 C 4.467247 3.050444 4.160826 5.002783 3.790220 17 C 2.962759 4.487562 3.767177 4.450243 4.191762 18 O 5.598814 3.167590 5.097541 5.965147 4.470040 19 O 3.060144 5.579111 4.437526 5.011697 5.105593 20 O 4.055696 4.049683 4.421248 5.267129 4.432889 21 H 4.215092 2.431512 2.137621 2.452790 1.072931 22 H 4.146036 2.503450 3.789808 4.854304 3.352560 23 H 2.500175 4.242256 3.375800 4.266492 3.845162 16 17 18 19 20 16 C 0.000000 17 C 2.285900 0.000000 18 O 1.191633 3.407646 0.000000 19 O 3.416202 1.190764 4.472010 0.000000 20 O 1.404410 1.385553 2.268351 2.263093 0.000000 21 H 4.448856 5.070422 4.996119 6.024552 5.279827 22 H 2.398345 3.170016 2.761220 4.007854 2.502386 23 H 3.508353 2.421480 4.406550 2.614024 2.756000 21 22 23 21 H 0.000000 22 H 4.249302 0.000000 23 H 4.915721 2.353485 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 -0.892518 0.677872 1.500288 2 6 0 -1.395974 1.383594 0.260290 3 6 0 -1.345765 -1.313637 -0.042857 4 6 0 -0.981865 -0.870277 1.370254 5 1 0 -1.524454 0.998858 2.322270 6 1 0 -1.783249 -1.233386 2.004375 7 6 0 0.419708 0.699582 -1.149200 8 1 0 0.030372 1.345535 -1.895823 9 6 0 0.331981 -0.673546 -1.123820 10 1 0 0.128092 -1.273570 -1.980728 11 1 0 -1.295747 -2.374464 -0.209039 12 1 0 -1.252083 2.447203 0.226870 13 6 0 -2.286146 -0.589971 -0.721103 14 1 0 -2.845276 -1.044959 -1.515675 15 6 0 -2.291258 0.796428 -0.583019 16 6 0 1.466111 1.136707 -0.219483 17 6 0 1.401185 -1.148059 -0.188421 18 8 0 1.901527 2.214804 0.041498 19 8 0 1.748066 -2.254379 0.082958 20 8 0 1.951526 -0.023623 0.405317 21 1 0 -2.847323 1.396232 -1.277430 22 1 0 0.106461 0.998969 1.751415 23 1 0 -0.078511 -1.346998 1.718012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2069431 0.9032763 0.6895258 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.8146678881 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 0.018193 -0.003403 -0.028694 Ang= 3.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600642511 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0018 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 -0.000103134 -0.000463192 0.001468348 2 6 0.009472352 0.002894345 -0.003633791 3 6 0.005378083 -0.009428735 0.009931131 4 6 -0.000456177 0.000973425 0.000761393 5 1 -0.000714010 -0.000240126 -0.000283052 6 1 0.000005783 0.000900463 0.000275787 7 6 -0.010851012 0.006939749 0.007673283 8 1 0.004067530 0.000885149 -0.002123753 9 6 0.009355908 -0.003905424 -0.003491957 10 1 -0.003694400 -0.001814723 0.001509743 11 1 0.003166275 0.000061943 -0.001305818 12 1 0.000090770 0.000167401 0.000674842 13 6 -0.008250372 0.007286763 -0.008162054 14 1 -0.000490328 0.000156471 -0.000190527 15 6 -0.006173759 -0.002919377 -0.000922420 16 6 0.001226261 0.000575129 -0.002601086 17 6 -0.002132453 -0.002023515 0.000326806 18 8 -0.000472027 0.000914753 0.001023770 19 8 0.000840317 -0.000546958 -0.000216420 20 8 0.000715778 0.000124346 -0.000811370 21 1 -0.000183936 0.000101579 0.000173692 22 1 -0.000621178 -0.000216319 0.000506937 23 1 -0.000176268 -0.000423149 -0.000583482 ------------------------------------------------------------------- Cartesian Forces: Max 0.010851012 RMS 0.003778358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013240778 RMS 0.001491970 Search for a saddle point. Step number 25 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 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04612 0.00171 0.00465 0.01001 0.01453 Eigenvalues --- 0.01583 0.01759 0.02315 0.02392 0.02743 Eigenvalues --- 0.03041 0.03451 0.03774 0.04143 0.04252 Eigenvalues --- 0.04534 0.04623 0.04777 0.04917 0.04934 Eigenvalues --- 0.05503 0.05723 0.06620 0.06652 0.07619 Eigenvalues --- 0.08101 0.08324 0.09357 0.09747 0.10919 Eigenvalues --- 0.12020 0.12468 0.12656 0.13543 0.15416 Eigenvalues --- 0.17593 0.17811 0.21327 0.22407 0.23967 Eigenvalues --- 0.24356 0.25252 0.25750 0.26356 0.30724 Eigenvalues --- 0.32778 0.33278 0.36787 0.36977 0.37556 Eigenvalues --- 0.37626 0.37975 0.38178 0.38214 0.38368 Eigenvalues --- 0.38484 0.38493 0.40235 0.40370 0.43231 Eigenvalues --- 0.63513 1.03410 1.04826 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D78 1 -0.54121 -0.46268 0.20310 -0.15978 -0.15503 D77 D3 D59 D6 D9 1 -0.15102 0.14460 0.13442 0.13195 0.13079 RFO step: Lambda0=3.325184871D-04 Lambda=-4.36148419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.02930328 RMS(Int)= 0.00095943 Iteration 2 RMS(Cart)= 0.00078115 RMS(Int)= 0.00065920 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00065920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85912 0.00183 0.00000 0.00841 0.00828 2.86740 R2 2.94073 0.00060 0.00000 0.00160 0.00176 2.94250 R3 2.05105 0.00011 0.00000 -0.00099 -0.00099 2.05006 R4 2.03891 -0.00055 0.00000 -0.00112 -0.00112 2.03779 R5 4.53189 -0.00271 0.00000 -0.17015 -0.17028 4.36162 R6 2.02922 0.00010 0.00000 0.00040 0.00040 2.02962 R7 2.57549 0.00622 0.00000 0.00980 0.00989 2.58538 R8 2.88199 0.00065 0.00000 -0.00829 -0.00803 2.87395 R9 3.96078 0.00122 0.00000 0.19627 0.19621 4.15699 R10 2.03132 0.00019 0.00000 -0.00139 -0.00139 2.02993 R11 2.58280 0.01324 0.00000 0.00018 0.00021 2.58301 R12 2.04944 -0.00010 0.00000 0.00057 0.00057 2.05001 R13 2.03902 -0.00017 0.00000 0.00065 0.00065 2.03967 R14 2.00550 0.00047 0.00000 0.00262 0.00262 2.00812 R15 2.60057 0.00702 0.00000 -0.00244 -0.00212 2.59845 R16 2.77115 -0.00023 0.00000 0.01636 0.01660 2.78775 R17 2.01404 0.00077 0.00000 -0.00271 -0.00271 2.01133 R18 2.83038 -0.00065 0.00000 -0.01777 -0.01765 2.81273 R19 2.02737 0.00032 0.00000 0.00035 0.00035 2.02772 R20 2.63289 -0.00071 0.00000 0.00476 0.00489 2.63778 R21 2.02755 0.00003 0.00000 0.00021 0.00021 2.02776 R22 2.25186 0.00081 0.00000 -0.00069 -0.00069 2.25117 R23 2.65395 0.00103 0.00000 -0.00981 -0.01023 2.64372 R24 2.25022 0.00069 0.00000 0.00061 0.00061 2.25083 R25 2.61832 0.00120 0.00000 0.01402 0.01348 2.63179 A1 1.95676 0.00139 0.00000 0.00421 0.00431 1.96107 A2 1.86398 -0.00054 0.00000 -0.00459 -0.00465 1.85933 A3 1.93910 -0.00020 0.00000 0.00470 0.00471 1.94381 A4 1.90082 -0.00012 0.00000 -0.00393 -0.00393 1.89690 A5 1.94838 -0.00088 0.00000 -0.00409 -0.00417 1.94422 A6 1.84917 0.00030 0.00000 0.00339 0.00340 1.85258 A7 1.66767 0.00036 0.00000 0.03206 0.03247 1.70013 A8 2.02966 0.00024 0.00000 -0.00515 -0.00533 2.02433 A9 2.12323 -0.00062 0.00000 -0.01454 -0.01572 2.10751 A10 1.73429 -0.00022 0.00000 -0.01032 -0.01038 1.72391 A11 1.58159 0.00093 0.00000 0.03006 0.03035 1.61195 A12 2.08920 0.00004 0.00000 0.00351 0.00316 2.09236 A13 1.77021 0.00051 0.00000 -0.02933 -0.02920 1.74101 A14 2.00319 0.00070 0.00000 0.01878 0.01736 2.02055 A15 2.06015 -0.00103 0.00000 0.01188 0.01048 2.07063 A16 1.75627 -0.00080 0.00000 -0.02603 -0.02560 1.73066 A17 1.70431 -0.00059 0.00000 -0.03170 -0.03143 1.67288 A18 2.06898 0.00083 0.00000 0.01899 0.01754 2.08652 A19 1.96096 0.00050 0.00000 0.00033 0.00084 1.96180 A20 1.90356 -0.00020 0.00000 -0.00494 -0.00506 1.89850 A21 1.94393 -0.00022 0.00000 0.00336 0.00318 1.94712 A22 1.84224 0.00024 0.00000 0.00424 0.00413 1.84638 A23 1.94976 -0.00052 0.00000 -0.00508 -0.00529 1.94448 A24 1.85696 0.00020 0.00000 0.00216 0.00224 1.85920 A25 1.53291 -0.00027 0.00000 0.04795 0.04795 1.58086 A26 1.79824 0.00103 0.00000 0.04054 0.03998 1.83822 A27 1.65350 0.00102 0.00000 0.00824 0.00880 1.66230 A28 2.21044 0.00140 0.00000 0.00180 -0.00163 2.20881 A29 2.12513 -0.00096 0.00000 -0.02123 -0.02299 2.10215 A30 1.90840 -0.00097 0.00000 -0.01098 -0.01167 1.89673 A31 1.94471 -0.00104 0.00000 -0.03869 -0.03872 1.90599 A32 1.66051 -0.00100 0.00000 -0.07166 -0.07041 1.59010 A33 1.72397 0.00042 0.00000 -0.00319 -0.00271 1.72126 A34 2.16411 0.00144 0.00000 0.03555 0.03113 2.19525 A35 1.85680 0.00011 0.00000 0.01605 0.01516 1.87197 A36 2.04917 -0.00047 0.00000 0.02954 0.02671 2.07588 A37 2.09620 0.00110 0.00000 0.00157 0.00144 2.09764 A38 2.07169 -0.00114 0.00000 0.00234 0.00260 2.07429 A39 2.08690 0.00007 0.00000 -0.00232 -0.00246 2.08444 A40 2.08015 0.00021 0.00000 -0.00225 -0.00198 2.07817 A41 2.09448 -0.00026 0.00000 0.00002 -0.00020 2.09428 A42 2.08752 -0.00001 0.00000 -0.00156 -0.00176 2.08576 A43 2.30403 0.00013 0.00000 -0.00968 -0.00982 2.29421 A44 1.85710 -0.00017 0.00000 0.00154 0.00178 1.85888 A45 2.12205 0.00004 0.00000 0.00813 0.00798 2.13004 A46 2.27134 0.00057 0.00000 0.01050 0.01045 2.28178 A47 1.86927 -0.00058 0.00000 -0.00303 -0.00298 1.86629 A48 2.14197 0.00003 0.00000 -0.00707 -0.00713 2.13485 A49 1.92045 0.00172 0.00000 0.00285 0.00225 1.92270 D1 -1.20967 0.00015 0.00000 -0.01999 -0.01988 -1.22954 D2 -3.01296 0.00015 0.00000 -0.02416 -0.02407 -3.03703 D3 0.43384 0.00139 0.00000 0.03356 0.03340 0.46724 D4 2.99286 -0.00016 0.00000 -0.01469 -0.01458 2.97827 D5 1.18956 -0.00015 0.00000 -0.01886 -0.01878 1.17079 D6 -1.64682 0.00108 0.00000 0.03886 0.03870 -1.60813 D7 0.98400 -0.00010 0.00000 -0.01853 -0.01839 0.96561 D8 -0.81929 -0.00010 0.00000 -0.02270 -0.02259 -0.84188 D9 2.62751 0.00114 0.00000 0.03502 0.03489 2.66240 D10 0.15621 0.00011 0.00000 -0.02629 -0.02621 0.13000 D11 -1.88009 -0.00036 0.00000 -0.02858 -0.02859 -1.90868 D12 2.35878 -0.00036 0.00000 -0.03015 -0.03008 2.32870 D13 2.21509 0.00020 0.00000 -0.03195 -0.03189 2.18320 D14 0.17879 -0.00027 0.00000 -0.03424 -0.03428 0.14452 D15 -1.86552 -0.00027 0.00000 -0.03581 -0.03577 -1.90129 D16 -2.03238 -0.00002 0.00000 -0.03260 -0.03255 -2.06493 D17 2.21450 -0.00049 0.00000 -0.03489 -0.03493 2.17957 D18 0.17019 -0.00049 0.00000 -0.03646 -0.03642 0.13377 D19 -3.01182 0.00011 0.00000 -0.00451 -0.00394 -3.01576 D20 1.05161 -0.00140 0.00000 -0.02411 -0.02416 1.02745 D21 -0.88781 -0.00086 0.00000 -0.02221 -0.02223 -0.91004 D22 -0.95506 0.00040 0.00000 -0.00423 -0.00385 -0.95891 D23 3.10837 -0.00112 0.00000 -0.02383 -0.02407 3.08430 D24 1.16895 -0.00057 0.00000 -0.02193 -0.02214 1.14681 D25 1.14396 0.00060 0.00000 0.00415 0.00417 1.14813 D26 -1.07579 -0.00091 0.00000 -0.01545 -0.01605 -1.09185 D27 -3.01522 -0.00037 0.00000 -0.01355 -0.01412 -3.02934 D28 -0.53322 -0.00101 0.00000 -0.04173 -0.04165 -0.57487 D29 2.82807 -0.00069 0.00000 -0.02203 -0.02198 2.80609 D30 1.15815 -0.00006 0.00000 0.01350 0.01339 1.17154 D31 -1.76375 0.00026 0.00000 0.03319 0.03306 -1.73069 D32 2.92373 0.00024 0.00000 0.01952 0.01966 2.94339 D33 0.00183 0.00056 0.00000 0.03922 0.03933 0.04116 D34 1.13579 -0.00085 0.00000 -0.02615 -0.02611 1.10967 D35 -3.07472 -0.00067 0.00000 -0.02931 -0.02921 -3.10392 D36 -1.06363 -0.00054 0.00000 -0.02685 -0.02683 -1.09045 D37 3.01178 -0.00125 0.00000 -0.06564 -0.06587 2.94591 D38 -1.19873 -0.00107 0.00000 -0.06880 -0.06896 -1.26769 D39 0.81236 -0.00094 0.00000 -0.06635 -0.06658 0.74578 D40 -0.69959 -0.00009 0.00000 0.02506 0.02517 -0.67441 D41 1.37309 0.00009 0.00000 0.02190 0.02208 1.39517 D42 -2.89900 0.00022 0.00000 0.02436 0.02446 -2.87454 D43 -1.16458 0.00118 0.00000 -0.01188 -0.01137 -1.17595 D44 2.85548 0.00054 0.00000 0.00580 0.00462 2.86009 D45 0.78225 0.00117 0.00000 -0.00784 -0.00783 0.77442 D46 3.05524 0.00053 0.00000 -0.01395 -0.01323 3.04201 D47 0.79211 -0.00011 0.00000 0.00373 0.00276 0.79487 D48 -1.28112 0.00052 0.00000 -0.00991 -0.00969 -1.29081 D49 0.94258 0.00004 0.00000 -0.01741 -0.01666 0.92593 D50 -1.32055 -0.00059 0.00000 0.00027 -0.00067 -1.32122 D51 2.88941 0.00004 0.00000 -0.01337 -0.01312 2.87629 D52 -2.72452 -0.00010 0.00000 -0.02623 -0.02640 -2.75092 D53 0.67183 -0.00024 0.00000 -0.03291 -0.03312 0.63871 D54 1.68529 -0.00003 0.00000 0.02356 0.02354 1.70883 D55 -1.20154 -0.00017 0.00000 0.01689 0.01682 -1.18472 D56 -0.17437 0.00103 0.00000 0.06774 0.06797 -0.10641 D57 -3.06121 0.00088 0.00000 0.06107 0.06125 -2.99996 D58 0.07447 -0.00024 0.00000 0.01931 0.01928 0.09375 D59 2.03580 -0.00155 0.00000 -0.09020 -0.09139 1.94441 D60 -1.78662 -0.00034 0.00000 0.03142 0.03159 -1.75503 D61 -1.62039 -0.00116 0.00000 -0.07462 -0.07452 -1.69491 D62 0.34095 -0.00247 0.00000 -0.18412 -0.18519 0.15575 D63 2.80171 -0.00126 0.00000 -0.06251 -0.06221 2.73950 D64 1.81722 0.00101 0.00000 0.04120 0.04115 1.85837 D65 -2.50463 -0.00030 0.00000 -0.06831 -0.06953 -2.57415 D66 -0.04387 0.00090 0.00000 0.05330 0.05346 0.00959 D67 -1.34551 0.00098 0.00000 0.02282 0.02273 -1.32278 D68 1.79498 0.00081 0.00000 0.01326 0.01294 1.80792 D69 0.23190 0.00122 0.00000 0.08262 0.08181 0.31372 D70 -2.91079 0.00105 0.00000 0.07306 0.07202 -2.83877 D71 3.09463 -0.00035 0.00000 -0.02196 -0.02139 3.07324 D72 -0.04806 -0.00051 0.00000 -0.03152 -0.03118 -0.07924 D73 1.21038 0.00039 0.00000 -0.00739 -0.00725 1.20314 D74 -1.89389 -0.00014 0.00000 -0.01957 -0.01962 -1.91351 D75 -3.05681 -0.00053 0.00000 -0.04575 -0.04585 -3.10266 D76 0.12210 -0.00106 0.00000 -0.05793 -0.05822 0.06388 D77 -0.54361 0.00143 0.00000 0.06964 0.06961 -0.47400 D78 2.63530 0.00090 0.00000 0.05746 0.05724 2.69254 D79 -0.04366 0.00081 0.00000 0.04499 0.04500 0.00134 D80 2.87913 0.00046 0.00000 0.02558 0.02562 2.90475 D81 -2.93188 0.00051 0.00000 0.03778 0.03776 -2.89412 D82 -0.00909 0.00016 0.00000 0.01836 0.01838 0.00929 D83 0.12890 -0.00003 0.00000 -0.00718 -0.00723 0.12167 D84 -3.01365 -0.00018 0.00000 -0.01553 -0.01590 -3.02956 D85 -0.15588 0.00056 0.00000 0.03950 0.03952 -0.11636 D86 3.01962 0.00006 0.00000 0.02798 0.02798 3.04760 Item Value Threshold Converged? Maximum Force 0.013241 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.118467 0.001800 NO RMS Displacement 0.029441 0.001200 NO Predicted change in Energy=-2.460459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909852 0.777566 1.506719 2 6 0 -1.414581 1.393003 0.214871 3 6 0 -1.464632 -1.326121 0.161637 4 6 0 -1.036396 -0.774374 1.512605 5 1 0 -1.528019 1.179676 2.302376 6 1 0 -1.818439 -1.058297 2.208756 7 6 0 0.289670 0.651731 -1.153784 8 1 0 -0.088175 1.234578 -1.957990 9 6 0 0.265460 -0.719471 -1.054018 10 1 0 -0.015018 -1.394803 -1.827387 11 1 0 -1.388989 -2.391505 0.047057 12 1 0 -1.263059 2.450792 0.106874 13 6 0 -2.393983 -0.634425 -0.563757 14 1 0 -2.975925 -1.135846 -1.312959 15 6 0 -2.368211 0.760902 -0.535326 16 6 0 1.379337 1.168004 -0.303874 17 6 0 1.348838 -1.112838 -0.112215 18 8 0 1.794585 2.272210 -0.138277 19 8 0 1.716579 -2.188275 0.244005 20 8 0 1.914668 0.064910 0.369773 21 1 0 -2.937079 1.314791 -1.257141 22 1 0 0.099000 1.090820 1.723370 23 1 0 -0.129643 -1.244971 1.860924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517361 0.000000 3 C 2.557836 2.720106 0.000000 4 C 1.557102 2.554341 1.520831 0.000000 5 H 1.084848 2.101440 3.296332 2.164196 0.000000 6 H 2.165359 3.185522 2.094661 1.084818 2.258679 7 C 2.921123 2.308067 2.952932 3.301796 3.940528 8 H 3.590017 2.550643 3.597865 4.120685 4.497431 9 C 3.190588 2.982477 2.199787 2.878437 4.253083 10 H 4.078747 3.728466 2.462176 3.547350 5.096279 11 H 3.521817 3.788313 1.074194 2.210716 4.226006 12 H 2.209979 1.074030 3.782685 3.525500 2.550720 13 C 2.912600 2.382426 1.366871 2.484735 3.500796 14 H 3.985020 3.341727 2.120058 3.446193 4.530863 15 C 2.509390 1.368122 2.378629 2.885277 2.988954 16 C 2.944669 2.850562 3.811236 3.592798 3.904536 17 C 3.360990 3.744691 2.834801 2.905846 4.400248 18 O 3.500564 3.346112 4.864199 4.474543 4.264987 19 O 4.157980 4.757159 3.296998 3.344747 5.109540 20 O 3.127049 3.587718 3.660322 3.274025 4.102408 21 H 3.469464 2.119183 3.339977 3.955843 3.830648 22 H 1.078354 2.158196 3.274990 2.193740 1.729258 23 H 2.196553 3.364441 2.162488 1.079347 2.833593 6 7 8 9 10 6 H 0.000000 7 C 4.321457 0.000000 8 H 5.060915 1.062650 0.000000 9 C 3.886275 1.375039 2.181864 0.000000 10 H 4.433510 2.175977 2.633638 1.064350 0.000000 11 H 2.575813 3.677118 4.342902 2.597165 2.528784 12 H 4.127961 2.690139 2.668931 3.706023 4.481916 13 C 2.863171 3.033863 3.279300 2.705592 2.799001 14 H 3.707865 3.726242 3.791315 3.278261 3.016399 15 C 3.337921 2.731070 2.728902 3.065415 3.442964 16 C 4.636324 1.475215 2.212267 2.316463 3.291398 17 C 3.927025 2.306601 3.313949 1.488435 2.209395 18 O 5.445621 2.433511 2.816527 3.482378 4.424336 19 O 4.199220 3.472105 4.452172 2.438851 2.814017 20 O 4.310399 2.303519 3.286029 2.315668 3.268328 21 H 4.346877 3.295791 2.934940 3.799439 4.025607 22 H 2.920766 2.916706 3.688918 3.319450 4.335805 23 H 1.734321 3.586330 4.553459 2.988167 3.693132 11 12 13 14 15 11 H 0.000000 12 H 4.844303 0.000000 13 C 2.114341 3.353699 0.000000 14 H 2.438173 4.220641 1.073025 0.000000 15 C 3.351971 2.118847 1.395854 2.138149 0.000000 16 C 4.522929 2.965892 4.189778 5.029343 3.776694 17 C 3.025897 4.423739 3.800195 4.488417 4.184062 18 O 5.649755 3.072650 5.116020 5.979339 4.446411 19 O 3.118436 5.515250 4.468070 5.054833 5.098088 20 O 4.129439 3.982398 4.463745 5.309548 4.432455 21 H 4.223048 2.439954 2.138966 2.451580 1.073043 22 H 4.141343 2.513521 3.797682 4.861327 3.361203 23 H 2.488093 4.244996 3.373290 4.264594 3.844051 16 17 18 19 20 16 C 0.000000 17 C 2.289084 0.000000 18 O 1.191270 3.414370 0.000000 19 O 3.417384 1.191087 4.477516 0.000000 20 O 1.398998 1.392684 2.268195 2.265370 0.000000 21 H 4.422862 5.057007 4.955517 6.015101 5.267684 22 H 2.398946 3.128511 2.781442 3.944305 2.486235 23 H 3.575727 2.469138 4.479958 2.629217 2.849303 21 22 23 21 H 0.000000 22 H 4.260444 0.000000 23 H 4.914917 2.350983 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 -0.854742 0.660872 1.502876 2 6 0 -1.286319 1.411722 0.256943 3 6 0 -1.460132 -1.286403 -0.041194 4 6 0 -1.052995 -0.877472 1.365910 5 1 0 -1.480338 1.021166 2.312637 6 1 0 -1.870518 -1.182912 2.010264 7 6 0 0.427363 0.711196 -1.121364 8 1 0 0.104391 1.380445 -1.880982 9 6 0 0.336440 -0.660620 -1.145632 10 1 0 0.051485 -1.250631 -1.984399 11 1 0 -1.429954 -2.339975 -0.248480 12 1 0 -1.082497 2.466203 0.248717 13 6 0 -2.331349 -0.488751 -0.728992 14 1 0 -2.910055 -0.893080 -1.537076 15 6 0 -2.242106 0.895697 -0.574891 16 6 0 1.510224 1.096527 -0.196598 17 6 0 1.367865 -1.188080 -0.211081 18 8 0 1.970189 2.160153 0.079548 19 8 0 1.673203 -2.307452 0.058112 20 8 0 1.970816 -0.086542 0.391108 21 1 0 -2.759923 1.538248 -1.260759 22 1 0 0.159565 0.903963 1.776618 23 1 0 -0.181313 -1.420829 1.697457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2054026 0.8988696 0.6857600 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4289755801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.008332 0.000481 0.018630 Ang= -2.34 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602930239 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0019 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 0.000083787 -0.000080607 0.000482494 2 6 0.003302461 0.000998079 -0.001865004 3 6 0.002398049 -0.004284068 0.004979722 4 6 0.000114073 0.000228932 -0.000027121 5 1 -0.000426146 -0.000049356 -0.000276662 6 1 0.000182333 0.000190612 0.000150772 7 6 -0.004355456 0.001086122 0.002560315 8 1 0.001618283 0.000336079 -0.000573876 9 6 0.003753897 -0.000101904 -0.001628004 10 1 -0.001340060 -0.000458243 0.000768347 11 1 0.001211508 0.000058564 -0.000349150 12 1 0.000203311 -0.000000469 0.000052824 13 6 -0.003800720 0.003348290 -0.004133372 14 1 -0.000230459 0.000090989 -0.000121279 15 6 -0.002290609 -0.000820065 0.000425348 16 6 0.000672173 0.000138965 -0.000712058 17 6 -0.000780399 -0.000577724 0.000262207 18 8 -0.000301301 0.000111354 0.000399312 19 8 0.000262497 -0.000066285 -0.000164891 20 8 0.000010479 -0.000060528 -0.000321478 21 1 0.000036633 0.000075251 0.000027227 22 1 -0.000405451 0.000044329 0.000509130 23 1 0.000081116 -0.000208317 -0.000444803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004979722 RMS 0.001559255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006212031 RMS 0.000603030 Search for a saddle point. Step number 26 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 19 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04455 -0.00424 0.00688 0.01015 0.01448 Eigenvalues --- 0.01579 0.01759 0.02305 0.02387 0.02736 Eigenvalues --- 0.02954 0.03452 0.03783 0.04159 0.04241 Eigenvalues --- 0.04553 0.04630 0.04751 0.04895 0.04926 Eigenvalues --- 0.05516 0.05699 0.06596 0.06704 0.07663 Eigenvalues --- 0.08103 0.08323 0.09342 0.09797 0.10899 Eigenvalues --- 0.12010 0.12496 0.12605 0.13571 0.15456 Eigenvalues --- 0.17533 0.17825 0.21376 0.22418 0.24016 Eigenvalues --- 0.24416 0.25281 0.25770 0.26488 0.30946 Eigenvalues --- 0.33225 0.33317 0.36952 0.37513 0.37613 Eigenvalues --- 0.37956 0.38093 0.38202 0.38316 0.38468 Eigenvalues --- 0.38490 0.38638 0.40239 0.40476 0.43664 Eigenvalues --- 0.63558 1.03411 1.04831 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D78 1 0.55994 0.44784 -0.20427 0.15955 0.15708 D77 D3 D59 D6 D40 1 0.15344 -0.14170 -0.13438 -0.13005 0.12911 RFO step: Lambda0=4.017980759D-05 Lambda=-4.51988964D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06847732 RMS(Int)= 0.00242199 Iteration 2 RMS(Cart)= 0.00296286 RMS(Int)= 0.00063001 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00063000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86740 0.00078 0.00000 0.00617 0.00579 2.87319 R2 2.94250 0.00043 0.00000 0.00730 0.00663 2.94913 R3 2.05006 0.00002 0.00000 -0.00018 -0.00018 2.04989 R4 2.03779 -0.00026 0.00000 0.00088 0.00088 2.03867 R5 4.36162 -0.00112 0.00000 -0.09558 -0.09549 4.26613 R6 2.02962 0.00002 0.00000 -0.00002 -0.00002 2.02960 R7 2.58538 0.00194 0.00000 0.00958 0.00997 2.59534 R8 2.87395 -0.00012 0.00000 -0.00462 -0.00475 2.86921 R9 4.15699 0.00052 0.00000 0.08535 0.08517 4.24216 R10 2.02993 0.00006 0.00000 0.00071 0.00071 2.03064 R11 2.58301 0.00621 0.00000 0.04216 0.04256 2.62557 R12 2.05001 -0.00008 0.00000 -0.00079 -0.00079 2.04922 R13 2.03967 0.00002 0.00000 -0.00076 -0.00076 2.03891 R14 2.00812 0.00004 0.00000 -0.00047 -0.00047 2.00764 R15 2.59845 0.00138 0.00000 -0.01661 -0.01671 2.58174 R16 2.78775 0.00007 0.00000 0.01078 0.01075 2.79851 R17 2.01133 0.00009 0.00000 -0.00126 -0.00126 2.01007 R18 2.81273 -0.00034 0.00000 -0.00930 -0.00924 2.80349 R19 2.02772 0.00017 0.00000 0.00039 0.00039 2.02812 R20 2.63778 -0.00026 0.00000 0.00319 0.00400 2.64178 R21 2.02776 0.00000 0.00000 0.00016 0.00016 2.02791 R22 2.25117 0.00005 0.00000 -0.00081 -0.00081 2.25037 R23 2.64372 0.00012 0.00000 -0.00546 -0.00550 2.63822 R24 2.25083 0.00009 0.00000 -0.00052 -0.00052 2.25031 R25 2.63179 0.00004 0.00000 0.00192 0.00190 2.63369 A1 1.96107 0.00057 0.00000 0.00989 0.00609 1.96716 A2 1.85933 -0.00029 0.00000 -0.01565 -0.01440 1.84492 A3 1.94381 -0.00004 0.00000 0.00179 0.00286 1.94667 A4 1.89690 0.00008 0.00000 0.00025 0.00137 1.89826 A5 1.94422 -0.00041 0.00000 0.00010 0.00121 1.94543 A6 1.85258 0.00007 0.00000 0.00237 0.00178 1.85436 A7 1.70013 -0.00019 0.00000 0.02328 0.02315 1.72328 A8 2.02433 0.00008 0.00000 0.00306 0.00348 2.02781 A9 2.10751 -0.00013 0.00000 -0.02019 -0.02165 2.08585 A10 1.72391 -0.00001 0.00000 -0.01332 -0.01320 1.71071 A11 1.61195 0.00055 0.00000 0.02627 0.02658 1.63853 A12 2.09236 -0.00009 0.00000 0.00352 0.00379 2.09615 A13 1.74101 -0.00008 0.00000 -0.03995 -0.04008 1.70093 A14 2.02055 0.00020 0.00000 -0.00702 -0.00675 2.01380 A15 2.07063 -0.00031 0.00000 0.02075 0.01908 2.08972 A16 1.73066 -0.00017 0.00000 0.01494 0.01507 1.74573 A17 1.67288 -0.00020 0.00000 -0.01724 -0.01686 1.65602 A18 2.08652 0.00033 0.00000 0.00672 0.00705 2.09357 A19 1.96180 0.00014 0.00000 0.00790 0.00441 1.96621 A20 1.89850 -0.00002 0.00000 -0.00277 -0.00152 1.89698 A21 1.94712 0.00000 0.00000 0.00505 0.00582 1.95294 A22 1.84638 0.00004 0.00000 0.00330 0.00409 1.85046 A23 1.94448 -0.00023 0.00000 -0.00690 -0.00555 1.93892 A24 1.85920 0.00007 0.00000 -0.00752 -0.00805 1.85115 A25 1.58086 -0.00013 0.00000 -0.02093 -0.02116 1.55970 A26 1.83822 0.00051 0.00000 0.04197 0.04091 1.87913 A27 1.66230 0.00021 0.00000 -0.01141 -0.01081 1.65149 A28 2.20881 0.00048 0.00000 0.01707 0.01712 2.22593 A29 2.10215 -0.00031 0.00000 -0.01592 -0.01613 2.08602 A30 1.89673 -0.00041 0.00000 -0.00563 -0.00548 1.89125 A31 1.90599 -0.00017 0.00000 -0.02620 -0.02715 1.87884 A32 1.59010 -0.00026 0.00000 0.00966 0.01034 1.60045 A33 1.72126 -0.00020 0.00000 -0.02546 -0.02511 1.69615 A34 2.19525 0.00033 0.00000 0.01138 0.01122 2.20647 A35 1.87197 0.00019 0.00000 0.00988 0.00951 1.88148 A36 2.07588 -0.00019 0.00000 0.00006 -0.00026 2.07562 A37 2.09764 0.00062 0.00000 0.00082 0.00124 2.09888 A38 2.07429 -0.00075 0.00000 -0.00299 -0.00383 2.07046 A39 2.08444 0.00012 0.00000 0.00133 0.00180 2.08624 A40 2.07817 0.00024 0.00000 0.00232 0.00140 2.07957 A41 2.09428 -0.00024 0.00000 -0.00482 -0.00448 2.08980 A42 2.08576 -0.00005 0.00000 -0.00129 -0.00084 2.08492 A43 2.29421 0.00003 0.00000 -0.00351 -0.00340 2.29081 A44 1.85888 -0.00002 0.00000 -0.00132 -0.00154 1.85735 A45 2.13004 -0.00001 0.00000 0.00476 0.00486 2.13490 A46 2.28178 0.00015 0.00000 0.00438 0.00441 2.28619 A47 1.86629 -0.00016 0.00000 -0.00477 -0.00487 1.86142 A48 2.13485 0.00002 0.00000 0.00065 0.00066 2.13551 A49 1.92270 0.00040 0.00000 -0.00137 -0.00149 1.92121 D1 -1.22954 0.00018 0.00000 0.08826 0.08887 -1.14068 D2 -3.03703 0.00027 0.00000 0.09027 0.09060 -2.94643 D3 0.46724 0.00069 0.00000 0.12948 0.12931 0.59656 D4 2.97827 -0.00005 0.00000 0.09227 0.09291 3.07119 D5 1.17079 0.00004 0.00000 0.09429 0.09465 1.26543 D6 -1.60813 0.00045 0.00000 0.13349 0.13336 -1.47477 D7 0.96561 0.00005 0.00000 0.09751 0.09757 1.06318 D8 -0.84188 0.00014 0.00000 0.09952 0.09931 -0.74257 D9 2.66240 0.00056 0.00000 0.13873 0.13801 2.80041 D10 0.13000 -0.00008 0.00000 -0.15880 -0.15913 -0.02913 D11 -1.90868 -0.00020 0.00000 -0.16577 -0.16582 -2.07450 D12 2.32870 -0.00027 0.00000 -0.15780 -0.15842 2.17028 D13 2.18320 -0.00005 0.00000 -0.17207 -0.17242 2.01078 D14 0.14452 -0.00017 0.00000 -0.17904 -0.17911 -0.03459 D15 -1.90129 -0.00024 0.00000 -0.17107 -0.17171 -2.07300 D16 -2.06493 -0.00015 0.00000 -0.16897 -0.16872 -2.23365 D17 2.17957 -0.00027 0.00000 -0.17594 -0.17540 2.00417 D18 0.13377 -0.00034 0.00000 -0.16797 -0.16800 -0.03424 D19 -3.01576 0.00014 0.00000 0.05940 0.05896 -2.95680 D20 1.02745 -0.00044 0.00000 0.03912 0.03893 1.06638 D21 -0.91004 -0.00018 0.00000 0.04027 0.04011 -0.86993 D22 -0.95891 0.00018 0.00000 0.06519 0.06504 -0.89387 D23 3.08430 -0.00040 0.00000 0.04491 0.04501 3.12930 D24 1.14681 -0.00014 0.00000 0.04606 0.04619 1.19300 D25 1.14813 0.00020 0.00000 0.07228 0.07235 1.22048 D26 -1.09185 -0.00038 0.00000 0.05200 0.05232 -1.03953 D27 -3.02934 -0.00012 0.00000 0.05315 0.05350 -2.97584 D28 -0.57487 -0.00041 0.00000 -0.03757 -0.03675 -0.61161 D29 2.80609 -0.00015 0.00000 -0.01951 -0.01888 2.78721 D30 1.17154 -0.00032 0.00000 0.00283 0.00264 1.17418 D31 -1.73069 -0.00006 0.00000 0.02088 0.02050 -1.71019 D32 2.94339 -0.00002 0.00000 0.00351 0.00384 2.94723 D33 0.04116 0.00024 0.00000 0.02157 0.02171 0.06287 D34 1.10967 -0.00026 0.00000 0.08680 0.08575 1.19543 D35 -3.10392 -0.00018 0.00000 0.08982 0.08892 -3.01501 D36 -1.09045 -0.00019 0.00000 0.07934 0.07894 -1.01151 D37 2.94591 -0.00044 0.00000 0.07999 0.07960 3.02550 D38 -1.26769 -0.00036 0.00000 0.08301 0.08276 -1.18494 D39 0.74578 -0.00037 0.00000 0.07253 0.07278 0.81856 D40 -0.67441 0.00011 0.00000 0.12479 0.12455 -0.54986 D41 1.39517 0.00019 0.00000 0.12781 0.12771 1.52289 D42 -2.87454 0.00018 0.00000 0.11734 0.11774 -2.75680 D43 -1.17595 0.00037 0.00000 0.04427 0.04410 -1.13185 D44 2.86009 0.00017 0.00000 0.03524 0.03534 2.89543 D45 0.77442 0.00044 0.00000 0.03614 0.03649 0.81090 D46 3.04201 0.00023 0.00000 0.05845 0.05811 3.10013 D47 0.79487 0.00003 0.00000 0.04943 0.04935 0.84422 D48 -1.29081 0.00030 0.00000 0.05033 0.05050 -1.24030 D49 0.92593 -0.00003 0.00000 0.05256 0.05190 0.97783 D50 -1.32122 -0.00022 0.00000 0.04353 0.04314 -1.27808 D51 2.87629 0.00005 0.00000 0.04443 0.04429 2.92058 D52 -2.75092 -0.00016 0.00000 -0.03657 -0.03711 -2.78803 D53 0.63871 -0.00014 0.00000 -0.03298 -0.03380 0.60491 D54 1.70883 0.00013 0.00000 0.01506 0.01542 1.72425 D55 -1.18472 0.00015 0.00000 0.01866 0.01872 -1.16600 D56 -0.10641 0.00037 0.00000 0.00635 0.00631 -0.10010 D57 -2.99996 0.00039 0.00000 0.00995 0.00962 -2.99035 D58 0.09375 -0.00019 0.00000 -0.06273 -0.06291 0.03083 D59 1.94441 -0.00050 0.00000 -0.06541 -0.06584 1.87857 D60 -1.75503 0.00002 0.00000 -0.02709 -0.02726 -1.78229 D61 -1.69491 -0.00064 0.00000 -0.07707 -0.07716 -1.77207 D62 0.15575 -0.00095 0.00000 -0.07975 -0.08008 0.07567 D63 2.73950 -0.00043 0.00000 -0.04143 -0.04150 2.69800 D64 1.85837 0.00010 0.00000 -0.06064 -0.06064 1.79772 D65 -2.57415 -0.00021 0.00000 -0.06332 -0.06357 -2.63772 D66 0.00959 0.00031 0.00000 -0.02500 -0.02499 -0.01539 D67 -1.32278 0.00047 0.00000 0.05136 0.05072 -1.27207 D68 1.80792 0.00033 0.00000 0.04518 0.04431 1.85222 D69 0.31372 0.00040 0.00000 0.01805 0.01802 0.33174 D70 -2.83877 0.00026 0.00000 0.01187 0.01161 -2.82716 D71 3.07324 -0.00007 0.00000 0.01178 0.01204 3.08528 D72 -0.07924 -0.00021 0.00000 0.00560 0.00563 -0.07362 D73 1.20314 0.00008 0.00000 0.08372 0.08449 1.28763 D74 -1.91351 -0.00010 0.00000 0.07139 0.07222 -1.84129 D75 -3.10266 -0.00013 0.00000 0.04787 0.04768 -3.05498 D76 0.06388 -0.00031 0.00000 0.03553 0.03541 0.09929 D77 -0.47400 0.00054 0.00000 0.08706 0.08688 -0.38713 D78 2.69254 0.00036 0.00000 0.07472 0.07460 2.76714 D79 0.00134 0.00034 0.00000 -0.00743 -0.00728 -0.00594 D80 2.90475 0.00006 0.00000 -0.02589 -0.02560 2.87915 D81 -2.89412 0.00028 0.00000 -0.00379 -0.00393 -2.89805 D82 0.00929 0.00000 0.00000 -0.02226 -0.02225 -0.01296 D83 0.12167 0.00006 0.00000 0.01764 0.01739 0.13906 D84 -3.02956 -0.00007 0.00000 0.01211 0.01163 -3.01793 D85 -0.11636 0.00014 0.00000 -0.03253 -0.03216 -0.14852 D86 3.04760 -0.00002 0.00000 -0.04366 -0.04320 3.00440 Item Value Threshold Converged? Maximum Force 0.006212 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.296230 0.001800 NO RMS Displacement 0.068281 0.001200 NO Predicted change in Energy=-2.324313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946371 0.817026 1.496631 2 6 0 -1.396651 1.402854 0.167817 3 6 0 -1.473800 -1.328622 0.198849 4 6 0 -0.968782 -0.743398 1.505662 5 1 0 -1.655163 1.180415 2.233008 6 1 0 -1.661681 -1.076540 2.270402 7 6 0 0.288336 0.645155 -1.129561 8 1 0 -0.051470 1.272491 -1.916756 9 6 0 0.264929 -0.720084 -1.084069 10 1 0 -0.042561 -1.372827 -1.865606 11 1 0 -1.402998 -2.397576 0.115020 12 1 0 -1.228493 2.454948 0.032393 13 6 0 -2.419269 -0.635425 -0.546789 14 1 0 -3.017580 -1.149983 -1.274169 15 6 0 -2.369418 0.761598 -0.559324 16 6 0 1.359386 1.123723 -0.225733 17 6 0 1.339607 -1.161621 -0.161565 18 8 0 1.761830 2.220911 0.003012 19 8 0 1.730956 -2.251218 0.117114 20 8 0 1.876839 -0.008111 0.406918 21 1 0 -2.920891 1.302682 -1.304108 22 1 0 0.018203 1.199700 1.791603 23 1 0 -0.008822 -1.158041 1.771491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520425 0.000000 3 C 2.562465 2.732742 0.000000 4 C 1.560612 2.565015 1.518318 0.000000 5 H 1.084752 2.093160 3.235114 2.168227 0.000000 6 H 2.167022 3.261671 2.095275 1.084398 2.257274 7 C 2.907047 2.257538 2.960675 3.233083 3.920530 8 H 3.558020 2.484342 3.642060 4.076545 4.449814 9 C 3.238822 2.972362 2.244856 2.868675 4.278042 10 H 4.113024 3.697672 2.512444 3.552396 5.090988 11 H 3.528601 3.800802 1.074571 2.204253 4.165511 12 H 2.215033 1.074020 3.795166 3.530919 2.578602 13 C 2.907680 2.389767 1.389392 2.515576 3.407110 14 H 3.979493 3.350180 2.141250 3.477117 4.425745 15 C 2.501017 1.373397 2.397077 2.913926 2.912505 16 C 2.894325 2.797952 3.771102 3.450252 3.890517 17 C 3.448239 3.764590 2.841311 2.878058 4.493079 18 O 3.396489 3.266861 4.806957 4.301317 4.210861 19 O 4.299450 4.810066 3.335915 3.389716 5.264875 20 O 3.136692 3.572636 3.607468 3.137745 4.149967 21 H 3.461030 2.121298 3.358082 3.986475 3.758751 22 H 1.078819 2.163276 3.339963 2.198075 1.730712 23 H 2.203506 3.325060 2.156029 1.078942 2.896863 6 7 8 9 10 6 H 0.000000 7 C 4.280952 0.000000 8 H 5.063893 1.062400 0.000000 9 C 3.884760 1.366197 2.182620 0.000000 10 H 4.451505 2.173363 2.645828 1.063684 0.000000 11 H 2.541205 3.696999 4.407282 2.652126 2.612236 12 H 4.203301 2.631778 2.565690 3.682068 4.434038 13 C 2.950438 3.051332 3.335180 2.738751 2.816342 14 H 3.795766 3.764639 3.883183 3.315994 3.041414 15 C 3.447752 2.720732 2.734322 3.067657 3.417076 16 C 4.494296 1.480906 2.207307 2.309589 3.299606 17 C 3.863863 2.303612 3.307671 1.483543 2.204258 18 O 5.266371 2.436578 2.805898 3.474465 4.434243 19 O 4.186467 3.467611 4.441868 2.436482 2.801448 20 O 4.139473 2.304532 3.279905 2.308290 3.272753 21 H 4.474755 3.280540 2.934250 3.780138 3.969686 22 H 2.869238 2.985581 3.709728 3.466400 4.471774 23 H 1.728438 3.428691 4.417292 2.901890 3.643589 11 12 13 14 15 11 H 0.000000 12 H 4.856363 0.000000 13 C 2.139152 3.362112 0.000000 14 H 2.468443 4.231248 1.073232 0.000000 15 C 3.371808 2.125858 1.397968 2.141321 0.000000 16 C 4.488477 2.921627 4.180420 5.042498 3.761169 17 C 3.020922 4.439856 3.815027 4.497011 4.196886 18 O 5.599920 2.999611 5.093380 5.986391 4.417355 19 O 3.137371 5.559992 4.502879 5.069219 5.133001 20 O 4.068424 3.981207 4.445179 5.299553 4.422304 21 H 4.243799 2.445028 2.140424 2.454752 1.073125 22 H 4.215582 2.494939 3.844090 4.912834 3.379279 23 H 2.494808 4.191151 3.384937 4.281207 3.832770 16 17 18 19 20 16 C 0.000000 17 C 2.286330 0.000000 18 O 1.190842 3.412752 0.000000 19 O 3.412599 1.190814 4.473690 0.000000 20 O 1.396086 1.393691 2.268239 2.266450 0.000000 21 H 4.417656 5.052726 4.947684 6.024098 5.259658 22 H 2.423673 3.337186 2.698549 4.200746 2.613558 23 H 3.326762 2.356901 4.204764 2.637959 2.596173 21 22 23 21 H 0.000000 22 H 4.269930 0.000000 23 H 4.898429 2.357981 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 -0.924679 0.740954 1.456690 2 6 0 -1.366808 1.348930 0.135108 3 6 0 -1.361170 -1.383465 0.091939 4 6 0 -0.899643 -0.819109 1.423775 5 1 0 -1.658354 1.062778 2.188017 6 1 0 -1.596734 -1.193541 2.165249 7 6 0 0.365319 0.677636 -1.147694 8 1 0 0.021839 1.315673 -1.924627 9 6 0 0.382700 -0.688423 -1.139000 10 1 0 0.110459 -1.328602 -1.943661 11 1 0 -1.256178 -2.447141 -0.018837 12 1 0 -1.228236 2.408885 0.031126 13 6 0 -2.312732 -0.698907 -0.653929 14 1 0 -2.880868 -1.211204 -1.406658 15 6 0 -2.305294 0.698807 -0.628307 16 6 0 1.403567 1.163348 -0.210034 17 6 0 1.452284 -1.122461 -0.207065 18 8 0 1.767843 2.265482 0.055877 19 8 0 1.871224 -2.207011 0.050384 20 8 0 1.942963 0.030753 0.402612 21 1 0 -2.858492 1.243164 -1.369417 22 1 0 0.021877 1.144211 1.781136 23 1 0 0.067193 -1.211862 1.697800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041351 0.9060409 0.6892836 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3138757746 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 0.023095 -0.003873 -0.035537 Ang= 4.88 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602780296 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0020 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 -0.000754346 -0.000302598 -0.000134262 2 6 0.000597620 -0.003499298 -0.000955962 3 6 -0.009243508 0.008263932 -0.008700602 4 6 -0.001769092 0.000766893 0.000604850 5 1 -0.000058520 -0.000640803 0.000411182 6 1 -0.000460029 0.000661787 0.000462859 7 6 -0.001801512 0.012116872 0.003661035 8 1 0.001369299 -0.001170927 -0.002074145 9 6 -0.000046522 -0.009701268 -0.000922782 10 1 -0.001380038 -0.000022536 0.000125067 11 1 0.000638014 0.000565056 -0.001940778 12 1 -0.000292949 -0.000044288 0.000407371 13 6 0.010910819 -0.004232465 0.009318274 14 1 0.000165818 -0.000382285 0.000842600 15 6 0.001900005 -0.002241477 -0.000203809 16 6 0.000162051 -0.001098098 -0.001328907 17 6 -0.000179629 -0.000440150 -0.001561439 18 8 -0.000009436 0.000567917 0.000499859 19 8 -0.000095526 -0.000315921 0.000707306 20 8 0.001893597 0.000592595 -0.000035426 21 1 -0.000744934 -0.000234751 0.000155152 22 1 -0.000010819 0.000131060 -0.000187631 23 1 -0.000790361 0.000660754 0.000850188 ------------------------------------------------------------------- Cartesian Forces: Max 0.012116872 RMS 0.003337129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014947932 RMS 0.001596890 Search for a saddle point. Step number 27 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 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04242 -0.00199 0.00418 0.00991 0.01506 Eigenvalues --- 0.01590 0.01776 0.02300 0.02357 0.02740 Eigenvalues --- 0.02978 0.03483 0.03800 0.04165 0.04255 Eigenvalues --- 0.04570 0.04661 0.04752 0.04890 0.04935 Eigenvalues --- 0.05517 0.05696 0.06601 0.06719 0.07674 Eigenvalues --- 0.08115 0.08330 0.09355 0.09802 0.10887 Eigenvalues --- 0.11997 0.12465 0.12562 0.13533 0.15444 Eigenvalues --- 0.17481 0.17821 0.21405 0.22404 0.24041 Eigenvalues --- 0.24528 0.25256 0.25769 0.26577 0.31148 Eigenvalues --- 0.33307 0.33360 0.36953 0.37513 0.37606 Eigenvalues --- 0.37966 0.38143 0.38206 0.38338 0.38479 Eigenvalues --- 0.38499 0.39243 0.40240 0.40638 0.43723 Eigenvalues --- 0.63621 1.03410 1.04837 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D78 1 0.56614 0.44111 -0.20500 0.15961 0.15818 D77 D3 D6 D9 D40 1 0.15662 -0.14476 -0.13367 -0.13057 0.13045 RFO step: Lambda0=1.970354174D-06 Lambda=-2.06069461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09886749 RMS(Int)= 0.00370774 Iteration 2 RMS(Cart)= 0.00456422 RMS(Int)= 0.00123020 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00123018 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87319 -0.00129 0.00000 -0.00542 -0.00498 2.86821 R2 2.94913 -0.00229 0.00000 -0.00992 -0.00837 2.94076 R3 2.04989 0.00010 0.00000 0.00156 0.00156 2.05145 R4 2.03867 -0.00001 0.00000 0.00342 0.00342 2.04210 R5 4.26613 -0.00026 0.00000 0.15088 0.15046 4.41659 R6 2.02960 -0.00014 0.00000 -0.00111 -0.00111 2.02850 R7 2.59534 -0.00212 0.00000 -0.02597 -0.02636 2.56898 R8 2.86921 0.00116 0.00000 0.01192 0.01265 2.88186 R9 4.24216 -0.00054 0.00000 -0.16391 -0.16374 4.07843 R10 2.03064 -0.00037 0.00000 0.00061 0.00061 2.03126 R11 2.62557 -0.01495 0.00000 -0.05788 -0.05854 2.56703 R12 2.04922 0.00042 0.00000 0.00076 0.00076 2.04997 R13 2.03891 -0.00075 0.00000 -0.00429 -0.00429 2.03461 R14 2.00764 0.00041 0.00000 0.00009 0.00009 2.00773 R15 2.58174 0.00704 0.00000 0.03489 0.03466 2.61640 R16 2.79851 -0.00044 0.00000 -0.01686 -0.01685 2.78165 R17 2.01007 0.00032 0.00000 0.00431 0.00431 2.01438 R18 2.80349 -0.00008 0.00000 0.00244 0.00262 2.80611 R19 2.02812 -0.00048 0.00000 -0.00107 -0.00107 2.02704 R20 2.64178 -0.00222 0.00000 -0.00566 -0.00675 2.63502 R21 2.02791 0.00016 0.00000 0.00043 0.00043 2.02834 R22 2.25037 0.00062 0.00000 0.00217 0.00217 2.25254 R23 2.63822 0.00102 0.00000 0.00962 0.00940 2.64762 R24 2.25031 0.00042 0.00000 0.00055 0.00055 2.25087 R25 2.63369 0.00181 0.00000 -0.00192 -0.00214 2.63155 A1 1.96716 -0.00087 0.00000 -0.00675 -0.00866 1.95850 A2 1.84492 0.00069 0.00000 0.00059 0.00095 1.84587 A3 1.94667 0.00010 0.00000 0.00073 0.00150 1.94817 A4 1.89826 -0.00065 0.00000 -0.00719 -0.00655 1.89171 A5 1.94543 0.00080 0.00000 0.01066 0.01112 1.95655 A6 1.85436 -0.00006 0.00000 0.00154 0.00127 1.85563 A7 1.72328 0.00344 0.00000 -0.00444 -0.00681 1.71647 A8 2.02781 -0.00019 0.00000 0.01085 0.01184 2.03965 A9 2.08585 -0.00146 0.00000 -0.00439 -0.00474 2.08112 A10 1.71071 -0.00100 0.00000 -0.00790 -0.00632 1.70438 A11 1.63853 -0.00148 0.00000 -0.01345 -0.01311 1.62541 A12 2.09615 0.00129 0.00000 0.00393 0.00307 2.09922 A13 1.70093 0.00268 0.00000 0.04417 0.04248 1.74341 A14 2.01380 0.00053 0.00000 -0.00106 -0.00100 2.01280 A15 2.08972 -0.00049 0.00000 -0.00131 -0.00194 2.08778 A16 1.74573 -0.00160 0.00000 0.00599 0.00726 1.75299 A17 1.65602 -0.00044 0.00000 0.00385 0.00350 1.65952 A18 2.09357 -0.00031 0.00000 -0.02092 -0.02168 2.07189 A19 1.96621 -0.00020 0.00000 -0.00347 -0.00495 1.96126 A20 1.89698 -0.00026 0.00000 -0.00047 0.00004 1.89702 A21 1.95294 -0.00050 0.00000 -0.00742 -0.00713 1.94581 A22 1.85046 0.00029 0.00000 -0.00300 -0.00249 1.84798 A23 1.93892 0.00077 0.00000 0.02346 0.02389 1.96281 A24 1.85115 -0.00008 0.00000 -0.00991 -0.01016 1.84098 A25 1.55970 0.00108 0.00000 -0.05889 -0.05915 1.50055 A26 1.87913 -0.00185 0.00000 -0.04665 -0.05114 1.82799 A27 1.65149 0.00197 0.00000 0.06123 0.06304 1.71453 A28 2.22593 -0.00070 0.00000 -0.01342 -0.01574 2.21019 A29 2.08602 0.00057 0.00000 0.03676 0.03726 2.12327 A30 1.89125 -0.00028 0.00000 0.00274 0.00264 1.89389 A31 1.87884 -0.00111 0.00000 0.03469 0.03027 1.90911 A32 1.60045 -0.00061 0.00000 0.08167 0.08299 1.68343 A33 1.69615 0.00198 0.00000 -0.04207 -0.03942 1.65673 A34 2.20647 0.00061 0.00000 -0.01478 -0.01701 2.18945 A35 1.88148 -0.00088 0.00000 -0.00970 -0.01080 1.87067 A36 2.07562 0.00029 0.00000 -0.02033 -0.02109 2.05453 A37 2.09888 -0.00203 0.00000 -0.00437 -0.00410 2.09478 A38 2.07046 0.00296 0.00000 0.00851 0.00781 2.07827 A39 2.08624 -0.00080 0.00000 -0.00277 -0.00262 2.08363 A40 2.07957 -0.00065 0.00000 -0.00206 -0.00256 2.07701 A41 2.08980 0.00082 0.00000 0.01083 0.01053 2.10033 A42 2.08492 -0.00003 0.00000 0.00375 0.00302 2.08794 A43 2.29081 0.00005 0.00000 0.00757 0.00772 2.29853 A44 1.85735 0.00014 0.00000 -0.00111 -0.00144 1.85591 A45 2.13490 -0.00019 0.00000 -0.00632 -0.00618 2.12871 A46 2.28619 0.00021 0.00000 -0.00352 -0.00350 2.28269 A47 1.86142 0.00015 0.00000 -0.00205 -0.00232 1.85910 A48 2.13551 -0.00036 0.00000 0.00529 0.00525 2.14076 A49 1.92121 0.00097 0.00000 0.00458 0.00433 1.92554 D1 -1.14068 -0.00041 0.00000 0.07867 0.07947 -1.06120 D2 -2.94643 -0.00107 0.00000 0.08715 0.08727 -2.85916 D3 0.59656 -0.00045 0.00000 0.05909 0.05892 0.65547 D4 3.07119 0.00042 0.00000 0.09074 0.09152 -3.12048 D5 1.26543 -0.00025 0.00000 0.09922 0.09931 1.36475 D6 -1.47477 0.00038 0.00000 0.07117 0.07096 -1.40381 D7 1.06318 0.00005 0.00000 0.08822 0.08873 1.15190 D8 -0.74257 -0.00061 0.00000 0.09670 0.09652 -0.64605 D9 2.80041 0.00001 0.00000 0.06864 0.06817 2.86858 D10 -0.02913 -0.00001 0.00000 -0.09077 -0.09052 -0.11965 D11 -2.07450 -0.00008 0.00000 -0.08468 -0.08455 -2.15905 D12 2.17028 0.00046 0.00000 -0.06794 -0.06808 2.10220 D13 2.01078 -0.00008 0.00000 -0.09865 -0.09855 1.91223 D14 -0.03459 -0.00016 0.00000 -0.09257 -0.09258 -0.12717 D15 -2.07300 0.00039 0.00000 -0.07582 -0.07611 -2.14911 D16 -2.23365 -0.00009 0.00000 -0.09500 -0.09460 -2.32825 D17 2.00417 -0.00017 0.00000 -0.08892 -0.08863 1.91554 D18 -0.03424 0.00038 0.00000 -0.07217 -0.07216 -0.10640 D19 -2.95680 -0.00067 0.00000 0.07172 0.07202 -2.88478 D20 1.06638 0.00011 0.00000 0.12153 0.11770 1.18408 D21 -0.86993 0.00006 0.00000 0.10555 0.10443 -0.76550 D22 -0.89387 -0.00029 0.00000 0.07996 0.08115 -0.81273 D23 3.12930 0.00049 0.00000 0.12977 0.12682 -3.02706 D24 1.19300 0.00044 0.00000 0.11379 0.11356 1.30655 D25 1.22048 0.00057 0.00000 0.07991 0.08071 1.30119 D26 -1.03953 0.00134 0.00000 0.12973 0.12639 -0.91314 D27 -2.97584 0.00129 0.00000 0.11374 0.11312 -2.86272 D28 -0.61161 -0.00071 0.00000 0.02704 0.02660 -0.58501 D29 2.78721 -0.00133 0.00000 -0.02815 -0.02774 2.75947 D30 1.17418 0.00213 0.00000 0.01304 0.01012 1.18430 D31 -1.71019 0.00152 0.00000 -0.04215 -0.04422 -1.75441 D32 2.94723 0.00031 0.00000 -0.00362 -0.00467 2.94256 D33 0.06287 -0.00031 0.00000 -0.05881 -0.05901 0.00386 D34 1.19543 0.00016 0.00000 0.08060 0.07952 1.27495 D35 -3.01501 -0.00008 0.00000 0.07619 0.07527 -2.93974 D36 -1.01151 0.00037 0.00000 0.07442 0.07370 -0.93781 D37 3.02550 -0.00011 0.00000 0.11035 0.11028 3.13578 D38 -1.18494 -0.00035 0.00000 0.10593 0.10602 -1.07891 D39 0.81856 0.00010 0.00000 0.10417 0.10446 0.92302 D40 -0.54986 -0.00083 0.00000 0.04975 0.05000 -0.49986 D41 1.52289 -0.00107 0.00000 0.04534 0.04575 1.56864 D42 -2.75680 -0.00062 0.00000 0.04357 0.04418 -2.71262 D43 -1.13185 0.00060 0.00000 0.12328 0.12661 -1.00524 D44 2.89543 0.00054 0.00000 0.09352 0.09288 2.98831 D45 0.81090 0.00013 0.00000 0.10536 0.10649 0.91739 D46 3.10013 -0.00028 0.00000 0.11114 0.11360 -3.06946 D47 0.84422 -0.00034 0.00000 0.08137 0.07987 0.92410 D48 -1.24030 -0.00075 0.00000 0.09321 0.09348 -1.14682 D49 0.97783 0.00049 0.00000 0.13057 0.13365 1.11148 D50 -1.27808 0.00043 0.00000 0.10081 0.09992 -1.17816 D51 2.92058 0.00002 0.00000 0.11265 0.11353 3.03411 D52 -2.78803 0.00143 0.00000 0.04736 0.04633 -2.74170 D53 0.60491 0.00092 0.00000 0.04159 0.04175 0.64666 D54 1.72425 -0.00134 0.00000 -0.00634 -0.00515 1.71910 D55 -1.16600 -0.00185 0.00000 -0.01210 -0.00973 -1.17573 D56 -0.10010 0.00089 0.00000 -0.01080 -0.01062 -0.11071 D57 -2.99035 0.00038 0.00000 -0.01656 -0.01519 -3.00554 D58 0.03083 0.00021 0.00000 -0.14554 -0.14476 -0.11393 D59 1.87857 -0.00124 0.00000 -0.01310 -0.01375 1.86482 D60 -1.78229 -0.00120 0.00000 -0.10841 -0.10791 -1.89019 D61 -1.77207 0.00070 0.00000 -0.01829 -0.01799 -1.79006 D62 0.07567 -0.00076 0.00000 0.11415 0.11302 0.18869 D63 2.69800 -0.00071 0.00000 0.01884 0.01886 2.71686 D64 1.79772 0.00158 0.00000 -0.09439 -0.09410 1.70363 D65 -2.63772 0.00012 0.00000 0.03805 0.03691 -2.60081 D66 -0.01539 0.00016 0.00000 -0.05726 -0.05725 -0.07264 D67 -1.27207 -0.00112 0.00000 -0.00410 -0.00665 -1.27872 D68 1.85222 -0.00107 0.00000 0.00525 0.00206 1.85429 D69 0.33174 0.00131 0.00000 -0.03351 -0.03374 0.29800 D70 -2.82716 0.00135 0.00000 -0.02416 -0.02502 -2.85218 D71 3.08528 0.00017 0.00000 0.02192 0.02320 3.10847 D72 -0.07362 0.00021 0.00000 0.03128 0.03191 -0.04171 D73 1.28763 0.00017 0.00000 0.01953 0.02192 1.30955 D74 -1.84129 0.00013 0.00000 0.04512 0.04771 -1.79358 D75 -3.05498 -0.00048 0.00000 0.03801 0.03688 -3.01809 D76 0.09929 -0.00052 0.00000 0.06359 0.06267 0.16197 D77 -0.38713 -0.00029 0.00000 -0.04731 -0.04768 -0.43481 D78 2.76714 -0.00034 0.00000 -0.02173 -0.02189 2.74525 D79 -0.00594 -0.00013 0.00000 -0.08056 -0.08101 -0.08695 D80 2.87915 0.00061 0.00000 -0.02447 -0.02594 2.85322 D81 -2.89805 -0.00045 0.00000 -0.08603 -0.08533 -2.98338 D82 -0.01296 0.00029 0.00000 -0.02994 -0.03025 -0.04321 D83 0.13906 -0.00045 0.00000 0.01087 0.00982 0.14888 D84 -3.01793 -0.00041 0.00000 0.01936 0.01765 -3.00027 D85 -0.14852 0.00052 0.00000 -0.04487 -0.04420 -0.19273 D86 3.00440 0.00048 0.00000 -0.02194 -0.02094 2.98345 Item Value Threshold Converged? Maximum Force 0.014948 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.350087 0.001800 NO RMS Displacement 0.098664 0.001200 NO Predicted change in Energy=-1.444617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035709 0.887320 1.509775 2 6 0 -1.467816 1.428890 0.159342 3 6 0 -1.393716 -1.285401 0.204007 4 6 0 -0.901323 -0.663045 1.506268 5 1 0 -1.824641 1.161080 2.203406 6 1 0 -1.535305 -1.068715 2.287478 7 6 0 0.344179 0.669322 -1.106377 8 1 0 0.006063 1.341743 -1.856256 9 6 0 0.215340 -0.709191 -1.113866 10 1 0 -0.096152 -1.296452 -1.947159 11 1 0 -1.317132 -2.356116 0.148312 12 1 0 -1.329015 2.479962 -0.008712 13 6 0 -2.365170 -0.662499 -0.512623 14 1 0 -2.971291 -1.224195 -1.196526 15 6 0 -2.371405 0.730348 -0.577995 16 6 0 1.421535 1.032953 -0.171591 17 6 0 1.291040 -1.255005 -0.247856 18 8 0 1.890766 2.087539 0.125926 19 8 0 1.634832 -2.377834 -0.048361 20 8 0 1.870029 -0.165788 0.398360 21 1 0 -2.950002 1.223445 -1.335730 22 1 0 -0.137633 1.372481 1.864516 23 1 0 0.098660 -0.972783 1.757897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517790 0.000000 3 C 2.560062 2.715669 0.000000 4 C 1.556183 2.551729 1.525012 0.000000 5 H 1.085579 2.092187 3.188818 2.160081 0.000000 6 H 2.163444 3.282004 2.099489 1.084800 2.250060 7 C 2.965783 2.337160 2.925462 3.186282 3.987515 8 H 3.552739 2.498509 3.620213 4.018593 4.457013 9 C 3.316243 3.004241 2.158210 2.848538 4.320155 10 H 4.195476 3.707600 2.512231 3.602175 5.123898 11 H 3.528832 3.788020 1.074894 2.209848 4.105075 12 H 2.219986 1.073434 3.771921 3.515193 2.622701 13 C 2.873935 2.372907 1.358413 2.493746 3.315784 14 H 3.940690 3.337315 2.110446 3.450327 4.308582 15 C 2.483447 1.359448 2.372898 2.906345 2.867172 16 C 2.980981 2.935069 3.666261 3.329758 4.024262 17 C 3.618368 3.870451 2.722686 2.869464 4.642588 18 O 3.452509 3.422720 4.708571 4.155336 4.356432 19 O 4.496755 4.915355 3.229428 3.433577 5.437124 20 O 3.284447 3.706932 3.455914 3.025742 4.320805 21 H 3.445925 2.115259 3.329733 3.979056 3.714271 22 H 1.080630 2.163375 3.376296 2.203391 1.733647 23 H 2.192793 3.282874 2.177038 1.076671 2.907050 6 7 8 9 10 6 H 0.000000 7 C 4.251057 0.000000 8 H 5.035539 1.062445 0.000000 9 C 3.842286 1.384541 2.191180 0.000000 10 H 4.478300 2.182905 2.641739 1.065964 0.000000 11 H 2.506198 3.672530 4.409455 2.579521 2.646635 12 H 4.231802 2.698678 2.547821 3.711751 4.420275 13 C 2.948602 3.076827 3.383058 2.650039 2.758302 14 H 3.771540 3.819146 3.985463 3.229037 2.972389 15 C 3.485201 2.767185 2.767690 3.008435 3.340555 16 C 4.382571 1.471987 2.221937 2.319020 3.298809 17 C 3.801427 2.310117 3.313792 1.484930 2.194003 18 O 5.135388 2.433483 2.835024 3.487956 4.438122 19 O 4.149663 3.474240 4.444842 2.436109 2.787674 20 O 3.997542 2.299970 3.290944 2.306537 3.262780 21 H 4.514754 3.348326 3.003875 3.715333 3.855929 22 H 2.844613 3.090758 3.723672 3.650851 4.653364 23 H 1.720320 3.310719 4.292750 2.886195 3.724265 11 12 13 14 15 11 H 0.000000 12 H 4.838641 0.000000 13 C 2.098464 3.347030 0.000000 14 H 2.413726 4.222411 1.072664 0.000000 15 C 3.341447 2.114666 1.394394 2.136043 0.000000 16 C 4.369029 3.112216 4.162930 5.044019 3.826634 17 C 2.858663 4.568573 3.713359 4.366737 4.179010 18 O 5.480619 3.246400 5.107196 6.029599 4.528088 19 O 2.958588 5.690706 4.376977 4.885237 5.098161 20 O 3.875314 4.171281 4.360450 5.205984 4.443658 21 H 4.204985 2.442829 2.139233 2.451687 1.073350 22 H 4.270715 2.480904 3.841075 4.913484 3.371637 23 H 2.551243 4.132870 3.364817 4.268071 3.802403 16 17 18 19 20 16 C 0.000000 17 C 2.292945 0.000000 18 O 1.191993 3.416429 0.000000 19 O 3.419671 1.191107 4.476096 0.000000 20 O 1.401061 1.392558 2.269831 2.268926 0.000000 21 H 4.527896 5.031165 5.129925 5.970530 5.307517 22 H 2.586894 3.661545 2.765575 4.567888 2.923456 23 H 3.081542 2.350418 3.903914 2.756186 2.374306 21 22 23 21 H 0.000000 22 H 4.263004 0.000000 23 H 4.867062 2.359548 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116924 0.869686 1.385692 2 6 0 -1.561494 1.278587 -0.006731 3 6 0 -1.173752 -1.400937 0.204609 4 6 0 -0.803054 -0.651593 1.480042 5 1 0 -1.956172 1.087334 2.038971 6 1 0 -1.412532 -1.084198 2.266286 7 6 0 0.369807 0.667671 -1.172567 8 1 0 -0.017743 1.251605 -1.971076 9 6 0 0.402549 -0.714581 -1.100021 10 1 0 0.190890 -1.381043 -1.904576 11 1 0 -0.971226 -2.456517 0.216159 12 1 0 -1.540102 2.327407 -0.234279 13 6 0 -2.185352 -0.939059 -0.575533 14 1 0 -2.697667 -1.606492 -1.240871 15 6 0 -2.351281 0.437287 -0.725446 16 6 0 1.364112 1.208739 -0.231637 17 6 0 1.503418 -1.079209 -0.172578 18 8 0 1.696757 2.326616 0.014424 19 8 0 1.968290 -2.140333 0.104267 20 8 0 1.928756 0.105832 0.422386 21 1 0 -2.956393 0.814576 -1.527676 22 1 0 -0.294376 1.477007 1.735460 23 1 0 0.216732 -0.826127 1.778025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2057600 0.9027134 0.6882212 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.4291891767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.75D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998951 0.033464 0.005915 -0.030681 Ang= 5.25 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.600949837 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0018 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 -0.000170211 0.000615900 0.000008714 2 6 0.009604221 0.003878821 0.002172930 3 6 0.010312774 -0.010097709 0.011325039 4 6 -0.001304235 -0.001522307 0.002579613 5 1 0.000255943 0.000605433 -0.000045788 6 1 -0.001183637 0.000965182 -0.000632179 7 6 -0.011686640 -0.005621282 0.003198372 8 1 0.003991514 -0.000025829 -0.001311247 9 6 0.008824408 0.004443212 -0.003652302 10 1 -0.003783000 0.000503046 0.001747982 11 1 0.003188954 0.000195281 -0.000412917 12 1 -0.000896118 0.000348564 0.001212361 13 6 -0.013828602 0.009386254 -0.010735925 14 1 0.000467455 -0.000098767 -0.001122330 15 6 -0.009181185 -0.001944990 -0.002717371 16 6 -0.001350789 -0.000256157 0.000450487 17 6 0.000567219 0.000406888 0.001832649 18 8 -0.000842681 -0.000693023 0.000816476 19 8 0.000354281 0.000698170 -0.000032607 20 8 0.005073975 -0.000717481 -0.001140293 21 1 0.000505019 -0.000458446 -0.000493295 22 1 0.001096044 -0.000965970 -0.001982061 23 1 -0.000014707 0.000355210 -0.001066308 ------------------------------------------------------------------- Cartesian Forces: Max 0.013828602 RMS 0.004399897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018831581 RMS 0.001962790 Search for a saddle point. Step number 28 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 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04241 -0.00047 0.00639 0.00992 0.01529 Eigenvalues --- 0.01589 0.01790 0.02355 0.02378 0.02746 Eigenvalues --- 0.02983 0.03480 0.03802 0.04168 0.04274 Eigenvalues --- 0.04599 0.04661 0.04812 0.04898 0.04943 Eigenvalues --- 0.05513 0.05700 0.06634 0.06682 0.07659 Eigenvalues --- 0.08123 0.08340 0.09360 0.09802 0.10908 Eigenvalues --- 0.12019 0.12516 0.12743 0.13530 0.15484 Eigenvalues --- 0.17564 0.17806 0.21386 0.22410 0.24002 Eigenvalues --- 0.24512 0.25244 0.25745 0.26605 0.31158 Eigenvalues --- 0.33311 0.33578 0.36953 0.37521 0.37589 Eigenvalues --- 0.37967 0.38152 0.38207 0.38346 0.38482 Eigenvalues --- 0.38498 0.39693 0.40243 0.40930 0.43803 Eigenvalues --- 0.63583 1.03408 1.04840 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 -0.55330 -0.45509 0.20418 -0.15936 -0.15921 D28 D3 D6 D9 D53 1 -0.15738 0.14935 0.13995 0.13608 0.12978 RFO step: Lambda0=7.368768257D-05 Lambda=-3.85636289D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12732581 RMS(Int)= 0.00630154 Iteration 2 RMS(Cart)= 0.00816382 RMS(Int)= 0.00170639 Iteration 3 RMS(Cart)= 0.00002778 RMS(Int)= 0.00170620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00170620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86821 -0.00050 0.00000 0.00347 0.00407 2.87228 R2 2.94076 0.00093 0.00000 0.00155 0.00313 2.94389 R3 2.05145 -0.00006 0.00000 -0.00120 -0.00120 2.05025 R4 2.04210 -0.00017 0.00000 -0.00409 -0.00409 2.03801 R5 4.41659 -0.00097 0.00000 -0.09761 -0.09795 4.31864 R6 2.02850 0.00004 0.00000 0.00100 0.00100 2.02949 R7 2.56898 0.00895 0.00000 0.01235 0.01220 2.58119 R8 2.88186 -0.00035 0.00000 -0.00973 -0.00910 2.87275 R9 4.07843 0.00176 0.00000 0.12769 0.12724 4.20566 R10 2.03126 0.00005 0.00000 -0.00147 -0.00147 2.02978 R11 2.56703 0.01883 0.00000 0.01267 0.01255 2.57958 R12 2.04997 -0.00012 0.00000 0.00043 0.00043 2.05041 R13 2.03461 -0.00037 0.00000 0.00420 0.00420 2.03881 R14 2.00773 -0.00036 0.00000 0.00088 0.00088 2.00861 R15 2.61640 -0.00359 0.00000 -0.01152 -0.01251 2.60390 R16 2.78165 0.00139 0.00000 0.00977 0.00990 2.79156 R17 2.01438 -0.00054 0.00000 -0.00295 -0.00295 2.01143 R18 2.80611 0.00297 0.00000 -0.00349 -0.00342 2.80269 R19 2.02704 0.00050 0.00000 0.00066 0.00066 2.02770 R20 2.63502 -0.00117 0.00000 0.00260 0.00233 2.63735 R21 2.02834 -0.00013 0.00000 -0.00020 -0.00020 2.02814 R22 2.25254 -0.00074 0.00000 -0.00108 -0.00108 2.25146 R23 2.64762 -0.00038 0.00000 -0.00680 -0.00703 2.64059 R24 2.25087 -0.00056 0.00000 0.00040 0.00040 2.25127 R25 2.63155 -0.00112 0.00000 0.00309 0.00276 2.63431 A1 1.95850 0.00153 0.00000 0.01182 0.00680 1.96530 A2 1.84587 -0.00088 0.00000 0.00394 0.00518 1.85105 A3 1.94817 -0.00056 0.00000 -0.00202 -0.00017 1.94800 A4 1.89171 0.00044 0.00000 0.00084 0.00263 1.89434 A5 1.95655 -0.00124 0.00000 -0.01100 -0.00990 1.94665 A6 1.85563 0.00072 0.00000 -0.00342 -0.00420 1.85144 A7 1.71647 -0.00184 0.00000 0.00777 0.00492 1.72139 A8 2.03965 -0.00003 0.00000 -0.01455 -0.01290 2.02675 A9 2.08112 0.00123 0.00000 0.01366 0.01231 2.09343 A10 1.70438 0.00093 0.00000 0.00857 0.01051 1.71489 A11 1.62541 0.00117 0.00000 -0.00382 -0.00358 1.62183 A12 2.09922 -0.00131 0.00000 -0.00357 -0.00370 2.09552 A13 1.74341 -0.00085 0.00000 -0.01187 -0.01438 1.72904 A14 2.01280 0.00017 0.00000 0.01165 0.01287 2.02567 A15 2.08778 -0.00049 0.00000 -0.00865 -0.00972 2.07806 A16 1.75299 -0.00028 0.00000 -0.02586 -0.02383 1.72916 A17 1.65952 0.00015 0.00000 0.00080 0.00045 1.65997 A18 2.07189 0.00080 0.00000 0.01487 0.01444 2.08633 A19 1.96126 0.00043 0.00000 0.00636 0.00127 1.96253 A20 1.89702 0.00019 0.00000 -0.00369 -0.00202 1.89500 A21 1.94581 -0.00073 0.00000 0.00495 0.00629 1.95210 A22 1.84798 0.00049 0.00000 -0.00279 -0.00128 1.84670 A23 1.96281 -0.00099 0.00000 -0.01688 -0.01522 1.94760 A24 1.84098 0.00074 0.00000 0.01239 0.01158 1.85256 A25 1.50055 -0.00118 0.00000 0.07686 0.07907 1.57962 A26 1.82799 0.00282 0.00000 0.02626 0.01941 1.84740 A27 1.71453 0.00001 0.00000 -0.05139 -0.04846 1.66607 A28 2.21019 0.00152 0.00000 0.00093 -0.00033 2.20986 A29 2.12327 -0.00097 0.00000 -0.02067 -0.02065 2.10262 A30 1.89389 -0.00109 0.00000 -0.00274 -0.00335 1.89054 A31 1.90911 -0.00065 0.00000 -0.00371 -0.01045 1.89866 A32 1.68343 -0.00096 0.00000 -0.09997 -0.09729 1.58614 A33 1.65673 0.00101 0.00000 0.04190 0.04511 1.70184 A34 2.18945 0.00035 0.00000 0.02035 0.01955 2.20901 A35 1.87067 0.00003 0.00000 0.00787 0.00648 1.87716 A36 2.05453 0.00012 0.00000 0.01836 0.01762 2.07215 A37 2.09478 0.00118 0.00000 0.00294 0.00361 2.09839 A38 2.07827 -0.00215 0.00000 0.00062 -0.00077 2.07750 A39 2.08363 0.00087 0.00000 -0.00241 -0.00194 2.08169 A40 2.07701 -0.00081 0.00000 0.00409 0.00260 2.07961 A41 2.10033 0.00056 0.00000 -0.00686 -0.00627 2.09406 A42 2.08794 0.00001 0.00000 -0.00254 -0.00220 2.08573 A43 2.29853 -0.00090 0.00000 -0.00609 -0.00586 2.29267 A44 1.85591 0.00249 0.00000 0.00254 0.00209 1.85800 A45 2.12871 -0.00158 0.00000 0.00347 0.00363 2.13234 A46 2.28269 -0.00013 0.00000 0.00248 0.00272 2.28541 A47 1.85910 0.00135 0.00000 0.00457 0.00401 1.86310 A48 2.14076 -0.00120 0.00000 -0.00651 -0.00632 2.13444 A49 1.92554 -0.00255 0.00000 -0.00139 -0.00187 1.92367 D1 -1.06120 0.00034 0.00000 -0.13165 -0.12985 -1.19105 D2 -2.85916 0.00030 0.00000 -0.14194 -0.14113 -3.00029 D3 0.65547 0.00092 0.00000 -0.12840 -0.12823 0.52724 D4 -3.12048 -0.00047 0.00000 -0.14142 -0.13997 3.02274 D5 1.36475 -0.00051 0.00000 -0.15170 -0.15125 1.21350 D6 -1.40381 0.00010 0.00000 -0.13817 -0.13835 -1.54215 D7 1.15190 -0.00054 0.00000 -0.13861 -0.13787 1.01404 D8 -0.64605 -0.00059 0.00000 -0.14889 -0.14915 -0.79520 D9 2.86858 0.00003 0.00000 -0.13536 -0.13625 2.73233 D10 -0.11965 0.00118 0.00000 0.17404 0.17416 0.05451 D11 -2.15905 0.00020 0.00000 0.17607 0.17627 -1.98278 D12 2.10220 -0.00040 0.00000 0.16043 0.15978 2.26198 D13 1.91223 0.00126 0.00000 0.18617 0.18614 2.09837 D14 -0.12717 0.00028 0.00000 0.18820 0.18825 0.06108 D15 -2.14911 -0.00033 0.00000 0.17255 0.17176 -1.97734 D16 -2.32825 0.00169 0.00000 0.17611 0.17694 -2.15131 D17 1.91554 0.00071 0.00000 0.17814 0.17904 2.09458 D18 -0.10640 0.00011 0.00000 0.16250 0.16256 0.05616 D19 -2.88478 0.00038 0.00000 -0.10961 -0.11005 -2.99483 D20 1.18408 -0.00118 0.00000 -0.13466 -0.13850 1.04558 D21 -0.76550 -0.00075 0.00000 -0.12108 -0.12302 -0.88852 D22 -0.81273 0.00014 0.00000 -0.12083 -0.11970 -0.93243 D23 -3.02706 -0.00142 0.00000 -0.14588 -0.14815 3.10798 D24 1.30655 -0.00099 0.00000 -0.13229 -0.13267 1.17389 D25 1.30119 -0.00084 0.00000 -0.12395 -0.12264 1.17855 D26 -0.91314 -0.00240 0.00000 -0.14900 -0.15109 -1.06423 D27 -2.86272 -0.00197 0.00000 -0.13542 -0.13561 -2.99832 D28 -0.58501 -0.00056 0.00000 -0.00459 -0.00420 -0.58921 D29 2.75947 0.00076 0.00000 0.02540 0.02656 2.78603 D30 1.18430 -0.00180 0.00000 0.00448 0.00150 1.18580 D31 -1.75441 -0.00048 0.00000 0.03448 0.03226 -1.72214 D32 2.94256 -0.00022 0.00000 0.01160 0.01101 2.95357 D33 0.00386 0.00110 0.00000 0.04160 0.04177 0.04563 D34 1.27495 -0.00137 0.00000 -0.12834 -0.13007 1.14487 D35 -2.93974 -0.00059 0.00000 -0.13107 -0.13262 -3.07237 D36 -0.93781 0.00008 0.00000 -0.12642 -0.12720 -1.06502 D37 3.13578 -0.00210 0.00000 -0.16087 -0.16142 2.97436 D38 -1.07891 -0.00132 0.00000 -0.16359 -0.16397 -1.24288 D39 0.92302 -0.00065 0.00000 -0.15894 -0.15855 0.76447 D40 -0.49986 -0.00087 0.00000 -0.11942 -0.11912 -0.61898 D41 1.56864 -0.00010 0.00000 -0.12214 -0.12167 1.44697 D42 -2.71262 0.00058 0.00000 -0.11749 -0.11625 -2.82887 D43 -1.00524 0.00016 0.00000 -0.15067 -0.14674 -1.15198 D44 2.98831 0.00060 0.00000 -0.11584 -0.11536 2.87295 D45 0.91739 0.00046 0.00000 -0.12593 -0.12371 0.79368 D46 -3.06946 0.00032 0.00000 -0.15173 -0.14946 3.06427 D47 0.92410 0.00076 0.00000 -0.11691 -0.11808 0.80602 D48 -1.14682 0.00062 0.00000 -0.12700 -0.12643 -1.27325 D49 1.11148 -0.00049 0.00000 -0.16193 -0.15961 0.95186 D50 -1.17816 -0.00005 0.00000 -0.12710 -0.12823 -1.30639 D51 3.03411 -0.00019 0.00000 -0.13719 -0.13659 2.89753 D52 -2.74170 -0.00091 0.00000 -0.01009 -0.01143 -2.75313 D53 0.64666 -0.00056 0.00000 -0.01497 -0.01530 0.63135 D54 1.71910 0.00011 0.00000 0.00543 0.00737 1.72647 D55 -1.17573 0.00047 0.00000 0.00055 0.00349 -1.17224 D56 -0.11071 0.00016 0.00000 0.03154 0.03159 -0.07912 D57 -3.00554 0.00052 0.00000 0.02667 0.02771 -2.97783 D58 -0.11393 0.00028 0.00000 0.17572 0.17600 0.06207 D59 1.86482 -0.00144 0.00000 0.04553 0.04402 1.90884 D60 -1.89019 -0.00063 0.00000 0.12651 0.12635 -1.76384 D61 -1.79006 -0.00091 0.00000 0.05569 0.05708 -1.73298 D62 0.18869 -0.00262 0.00000 -0.07451 -0.07490 0.11379 D63 2.71686 -0.00181 0.00000 0.00648 0.00743 2.72429 D64 1.70363 0.00106 0.00000 0.12837 0.12872 1.83235 D65 -2.60081 -0.00066 0.00000 -0.00183 -0.00326 -2.60407 D66 -0.07264 0.00016 0.00000 0.07916 0.07908 0.00644 D67 -1.27872 0.00205 0.00000 -0.03368 -0.03784 -1.31655 D68 1.85429 0.00332 0.00000 -0.04489 -0.04990 1.80439 D69 0.29800 0.00052 0.00000 0.02254 0.02281 0.32081 D70 -2.85218 0.00178 0.00000 0.01133 0.01075 -2.84143 D71 3.10847 -0.00073 0.00000 -0.04085 -0.03902 3.06945 D72 -0.04171 0.00054 0.00000 -0.05206 -0.05108 -0.09279 D73 1.30955 0.00034 0.00000 -0.07550 -0.07156 1.23799 D74 -1.79358 -0.00024 0.00000 -0.09154 -0.08705 -1.88063 D75 -3.01809 0.00003 0.00000 -0.06231 -0.06396 -3.08205 D76 0.16197 -0.00056 0.00000 -0.07834 -0.07945 0.08251 D77 -0.43481 0.00087 0.00000 0.01256 0.01200 -0.42281 D78 2.74525 0.00028 0.00000 -0.00347 -0.00349 2.74175 D79 -0.08695 0.00109 0.00000 0.07827 0.07809 -0.00886 D80 2.85322 -0.00015 0.00000 0.04797 0.04700 2.90021 D81 -2.98338 0.00140 0.00000 0.07266 0.07346 -2.90992 D82 -0.04321 0.00015 0.00000 0.04237 0.04236 -0.00085 D83 0.14888 -0.00112 0.00000 0.00046 -0.00106 0.14782 D84 -3.00027 -0.00001 0.00000 -0.00947 -0.01181 -3.01208 D85 -0.19273 0.00133 0.00000 0.04704 0.04838 -0.14435 D86 2.98345 0.00078 0.00000 0.03240 0.03432 3.01777 Item Value Threshold Converged? Maximum Force 0.018832 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.445657 0.001800 NO RMS Displacement 0.127122 0.001200 NO Predicted change in Energy=-2.900559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932767 0.793941 1.506465 2 6 0 -1.403705 1.395498 0.192474 3 6 0 -1.468215 -1.327209 0.179738 4 6 0 -1.010597 -0.761932 1.514670 5 1 0 -1.602810 1.176852 2.269045 6 1 0 -1.760367 -1.066694 2.237340 7 6 0 0.294570 0.661232 -1.148954 8 1 0 -0.066344 1.259972 -1.949600 9 6 0 0.265750 -0.714325 -1.073568 10 1 0 -0.032814 -1.385503 -1.843849 11 1 0 -1.390651 -2.392556 0.066865 12 1 0 -1.248721 2.451523 0.073383 13 6 0 -2.394516 -0.638893 -0.549347 14 1 0 -2.990678 -1.146771 -1.282840 15 6 0 -2.357859 0.756251 -0.546884 16 6 0 1.382979 1.151248 -0.278636 17 6 0 1.338260 -1.133641 -0.138933 18 8 0 1.806269 2.248790 -0.089663 19 8 0 1.712102 -2.217510 0.184661 20 8 0 1.891437 0.032817 0.387053 21 1 0 -2.924539 1.301166 -1.277497 22 1 0 0.052615 1.142416 1.772321 23 1 0 -0.083264 -1.208614 1.837994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519943 0.000000 3 C 2.558551 2.723501 0.000000 4 C 1.557840 2.560711 1.520195 0.000000 5 H 1.084946 2.097521 3.263992 2.163027 0.000000 6 H 2.163577 3.220416 2.094504 1.085029 2.249296 7 C 2.928348 2.285326 2.970981 3.289947 3.943175 8 H 3.593364 2.528910 3.632193 4.120786 4.490501 9 C 3.219920 2.973432 2.225542 2.886227 4.270964 10 H 4.096889 3.709437 2.481669 3.553104 5.093766 11 H 3.526452 3.790158 1.074114 2.213484 4.199438 12 H 2.213850 1.073961 3.786595 3.529916 2.563415 13 C 2.901049 2.381334 1.365056 2.488079 3.444860 14 H 3.972604 3.340384 2.118864 3.448896 4.465567 15 C 2.499710 1.365905 2.379128 2.893095 2.945583 16 C 2.945664 2.836760 3.805543 3.550410 3.925082 17 C 3.403009 3.744963 2.831134 2.896498 4.448217 18 O 3.488055 3.333413 4.856190 4.424146 4.281866 19 O 4.220348 4.770969 3.302586 3.361654 5.182180 20 O 3.131856 3.571096 3.630414 3.213245 4.130433 21 H 3.460474 2.117226 3.339576 3.964309 3.786869 22 H 1.078467 2.163524 3.308820 2.196212 1.728685 23 H 2.200408 3.351523 2.163785 1.078893 2.860992 6 7 8 9 10 6 H 0.000000 7 C 4.321514 0.000000 8 H 5.080705 1.062912 0.000000 9 C 3.897619 1.377922 2.185307 0.000000 10 H 4.443218 2.186134 2.647800 1.064403 0.000000 11 H 2.570128 3.693752 4.377314 2.619296 2.551217 12 H 4.162013 2.661014 2.628739 3.692115 4.458360 13 C 2.889773 3.046479 3.314631 2.712473 2.794781 14 H 3.729845 3.752286 3.845609 3.291675 3.020047 15 C 3.381128 2.721562 2.733568 3.053410 3.416879 16 C 4.596741 1.477228 2.214605 2.315271 3.299919 17 C 3.905464 2.308896 3.313731 1.483121 2.202275 18 O 5.397062 2.434681 2.818475 3.481568 4.434803 19 O 4.194748 3.474922 4.450935 2.436112 2.802110 20 O 4.238887 2.303087 3.286147 2.309652 3.269754 21 H 4.395013 3.284615 2.936443 3.779118 3.987608 22 H 2.895396 2.970510 3.725677 3.404703 4.412976 23 H 1.729825 3.544142 4.521070 2.973773 3.686435 11 12 13 14 15 11 H 0.000000 12 H 4.846162 0.000000 13 C 2.112533 3.354297 0.000000 14 H 2.435933 4.221549 1.073015 0.000000 15 C 3.350695 2.118695 1.395627 2.136254 0.000000 16 C 4.513417 2.956429 4.188956 5.041645 3.771187 17 C 3.012337 4.426167 3.787721 4.477544 4.171260 18 O 5.637986 3.066047 5.118263 5.997016 4.447099 19 O 3.109918 5.529803 4.460393 5.041446 5.093426 20 O 4.093538 3.976069 4.438179 5.292921 4.410455 21 H 4.219443 2.440607 2.138915 2.448836 1.073245 22 H 4.181820 2.508710 3.814663 4.882214 3.367227 23 H 2.499574 4.227144 3.371330 4.265733 3.836941 16 17 18 19 20 16 C 0.000000 17 C 2.289593 0.000000 18 O 1.191421 3.415011 0.000000 19 O 3.416357 1.191320 4.475707 0.000000 20 O 1.397341 1.394019 2.268270 2.266516 0.000000 21 H 4.424353 5.039451 4.968851 6.001452 5.251005 22 H 2.444662 3.238242 2.786817 4.069848 2.555669 23 H 3.492699 2.436102 4.386325 2.640969 2.746967 21 22 23 21 H 0.000000 22 H 4.264978 0.000000 23 H 4.906946 2.355870 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 -0.890270 0.703672 1.487292 2 6 0 -1.299925 1.403742 0.201869 3 6 0 -1.440332 -1.309122 0.006658 4 6 0 -1.011949 -0.846352 1.389888 5 1 0 -1.574442 1.055998 2.252067 6 1 0 -1.793731 -1.174900 2.066765 7 6 0 0.421006 0.707744 -1.131059 8 1 0 0.104018 1.368142 -1.901238 9 6 0 0.351101 -0.668300 -1.147965 10 1 0 0.059760 -1.278393 -1.970072 11 1 0 -1.388954 -2.366673 -0.174082 12 1 0 -1.111478 2.460129 0.157986 13 6 0 -2.322049 -0.546984 -0.704045 14 1 0 -2.907354 -0.987618 -1.488022 15 6 0 -2.246370 0.843273 -0.607954 16 6 0 1.493009 1.106759 -0.196287 17 6 0 1.379558 -1.179982 -0.209826 18 8 0 1.940365 2.176325 0.078275 19 8 0 1.711810 -2.293471 0.052839 20 8 0 1.947336 -0.067620 0.409504 21 1 0 -2.772780 1.451623 -1.318346 22 1 0 0.095055 1.004118 1.806601 23 1 0 -0.108849 -1.341003 1.711973 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028019 0.9016391 0.6875623 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6720368853 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.74D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997083 -0.048676 -0.001106 0.058772 Ang= -8.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603169416 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0019 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 0.000189457 0.000809198 0.000108657 2 6 0.004181307 0.000947128 0.001013623 3 6 0.003618072 -0.003602254 0.004294775 4 6 -0.000706277 -0.000250824 0.000317435 5 1 -0.000242100 -0.000012894 -0.000269555 6 1 -0.000014227 0.000188795 -0.000093265 7 6 -0.003955835 -0.003289270 0.001987862 8 1 0.001673406 0.000056494 -0.000562400 9 6 0.002795047 0.001325052 -0.002068553 10 1 -0.001484518 0.000865895 0.000177104 11 1 0.001152130 -0.000005448 0.000260592 12 1 0.000089576 -0.000003339 0.000270993 13 6 -0.004976854 0.003364466 -0.004465193 14 1 0.000292746 -0.000133478 -0.000413466 15 6 -0.004466767 -0.000305588 -0.000846102 16 6 -0.000772630 0.000216645 0.001069727 17 6 0.000105836 0.000097919 0.000794576 18 8 -0.000311937 -0.000321034 0.000110385 19 8 -0.000055505 0.000228016 0.000066671 20 8 0.001915151 0.000015518 -0.000470963 21 1 0.000119970 -0.000240794 -0.000208852 22 1 0.000427026 -0.000047168 -0.000441276 23 1 0.000426926 0.000096966 -0.000632776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004976854 RMS 0.001711261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007011340 RMS 0.000780818 Search for a saddle point. Step number 29 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 19 22 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04121 0.00100 0.00410 0.01000 0.01337 Eigenvalues --- 0.01586 0.01816 0.02189 0.02350 0.02754 Eigenvalues --- 0.02961 0.03482 0.03813 0.04163 0.04294 Eigenvalues --- 0.04569 0.04685 0.04816 0.04882 0.04929 Eigenvalues --- 0.05515 0.05697 0.06561 0.06705 0.07694 Eigenvalues --- 0.08117 0.08335 0.09307 0.09776 0.10870 Eigenvalues --- 0.12024 0.12531 0.12644 0.13555 0.15401 Eigenvalues --- 0.17528 0.17825 0.21407 0.22430 0.24092 Eigenvalues --- 0.24514 0.25282 0.25782 0.26710 0.31549 Eigenvalues --- 0.33344 0.33795 0.36953 0.37517 0.37618 Eigenvalues --- 0.37968 0.38155 0.38210 0.38345 0.38482 Eigenvalues --- 0.38502 0.39869 0.40244 0.41252 0.44066 Eigenvalues --- 0.63613 1.03411 1.04845 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55263 0.45427 -0.21056 0.16409 0.16126 D28 D3 D6 D53 D9 1 0.15483 -0.14329 -0.13409 -0.13245 -0.13105 RFO step: Lambda0=2.164139538D-05 Lambda=-8.59164035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02791447 RMS(Int)= 0.00053205 Iteration 2 RMS(Cart)= 0.00057186 RMS(Int)= 0.00020617 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00020617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87228 -0.00053 0.00000 0.00114 0.00096 2.87323 R2 2.94389 0.00046 0.00000 0.00007 -0.00025 2.94364 R3 2.05025 -0.00004 0.00000 -0.00079 -0.00079 2.04946 R4 2.03801 0.00027 0.00000 0.00085 0.00085 2.03886 R5 4.31864 -0.00071 0.00000 -0.10588 -0.10587 4.21277 R6 2.02949 -0.00002 0.00000 0.00027 0.00027 2.02977 R7 2.58119 0.00408 0.00000 0.01018 0.01037 2.59155 R8 2.87275 -0.00026 0.00000 -0.00444 -0.00450 2.86825 R9 4.20566 0.00031 0.00000 0.09551 0.09552 4.30118 R10 2.02978 0.00006 0.00000 -0.00037 -0.00037 2.02941 R11 2.57958 0.00701 0.00000 0.01016 0.01027 2.58986 R12 2.05041 -0.00011 0.00000 -0.00031 -0.00031 2.05010 R13 2.03881 0.00014 0.00000 -0.00043 -0.00043 2.03838 R14 2.00861 -0.00011 0.00000 0.00104 0.00104 2.00965 R15 2.60390 -0.00205 0.00000 0.00163 0.00180 2.60570 R16 2.79156 0.00062 0.00000 0.00997 0.01010 2.80166 R17 2.01143 -0.00026 0.00000 -0.00174 -0.00174 2.00969 R18 2.80269 0.00115 0.00000 -0.00507 -0.00510 2.79759 R19 2.02770 0.00018 0.00000 0.00010 0.00010 2.02780 R20 2.63735 -0.00019 0.00000 0.00388 0.00418 2.64154 R21 2.02814 -0.00004 0.00000 -0.00010 -0.00010 2.02804 R22 2.25146 -0.00039 0.00000 -0.00071 -0.00071 2.25075 R23 2.64059 -0.00020 0.00000 -0.00547 -0.00555 2.63504 R24 2.25127 -0.00021 0.00000 -0.00026 -0.00026 2.25101 R25 2.63431 -0.00010 0.00000 0.00778 0.00760 2.64191 A1 1.96530 0.00039 0.00000 0.00216 0.00160 1.96690 A2 1.85105 -0.00028 0.00000 -0.00340 -0.00323 1.84783 A3 1.94800 -0.00023 0.00000 -0.00073 -0.00055 1.94745 A4 1.89434 0.00015 0.00000 -0.00121 -0.00100 1.89334 A5 1.94665 -0.00030 0.00000 -0.00333 -0.00320 1.94344 A6 1.85144 0.00028 0.00000 0.00681 0.00672 1.85816 A7 1.72139 -0.00120 0.00000 0.01824 0.01840 1.73979 A8 2.02675 -0.00018 0.00000 -0.00261 -0.00278 2.02397 A9 2.09343 0.00070 0.00000 -0.01085 -0.01144 2.08199 A10 1.71489 0.00041 0.00000 -0.00571 -0.00565 1.70924 A11 1.62183 0.00079 0.00000 0.02421 0.02425 1.64608 A12 2.09552 -0.00053 0.00000 -0.00099 -0.00106 2.09446 A13 1.72904 -0.00088 0.00000 -0.02283 -0.02262 1.70641 A14 2.02567 0.00000 0.00000 0.00054 0.00014 2.02581 A15 2.07806 0.00005 0.00000 0.01159 0.01106 2.08912 A16 1.72916 -0.00005 0.00000 -0.00315 -0.00310 1.72605 A17 1.65997 0.00047 0.00000 -0.01522 -0.01522 1.64475 A18 2.08633 0.00014 0.00000 0.00665 0.00658 2.09291 A19 1.96253 0.00024 0.00000 0.00173 0.00128 1.96381 A20 1.89500 0.00005 0.00000 0.00145 0.00162 1.89662 A21 1.95210 -0.00023 0.00000 -0.00594 -0.00590 1.94620 A22 1.84670 0.00016 0.00000 0.00773 0.00782 1.85452 A23 1.94760 -0.00043 0.00000 -0.00629 -0.00614 1.94146 A24 1.85256 0.00026 0.00000 0.00245 0.00241 1.85497 A25 1.57962 -0.00026 0.00000 0.01091 0.01103 1.59065 A26 1.84740 0.00119 0.00000 0.03203 0.03188 1.87928 A27 1.66607 -0.00054 0.00000 0.01395 0.01411 1.68018 A28 2.20986 0.00023 0.00000 -0.00290 -0.00397 2.20589 A29 2.10262 -0.00035 0.00000 -0.01608 -0.01659 2.08603 A30 1.89054 -0.00008 0.00000 -0.00568 -0.00603 1.88450 A31 1.89866 -0.00021 0.00000 -0.02977 -0.02989 1.86876 A32 1.58614 0.00002 0.00000 -0.01945 -0.01937 1.56677 A33 1.70184 -0.00011 0.00000 0.00181 0.00187 1.70372 A34 2.20901 -0.00016 0.00000 0.00423 0.00302 2.21203 A35 1.87716 -0.00002 0.00000 0.00602 0.00605 1.88321 A36 2.07215 0.00036 0.00000 0.01667 0.01635 2.08850 A37 2.09839 0.00035 0.00000 -0.00287 -0.00281 2.09558 A38 2.07750 -0.00093 0.00000 0.00025 0.00011 2.07761 A39 2.08169 0.00053 0.00000 0.00092 0.00098 2.08267 A40 2.07961 -0.00055 0.00000 -0.00444 -0.00456 2.07505 A41 2.09406 0.00043 0.00000 0.00179 0.00177 2.09582 A42 2.08573 -0.00001 0.00000 -0.00116 -0.00115 2.08458 A43 2.29267 -0.00039 0.00000 -0.00695 -0.00700 2.28567 A44 1.85800 0.00074 0.00000 0.00338 0.00348 1.86148 A45 2.13234 -0.00034 0.00000 0.00361 0.00356 2.13589 A46 2.28541 -0.00011 0.00000 0.00450 0.00456 2.28997 A47 1.86310 0.00045 0.00000 -0.00005 -0.00021 1.86290 A48 2.13444 -0.00034 0.00000 -0.00428 -0.00422 2.13023 A49 1.92367 -0.00101 0.00000 0.00155 0.00130 1.92497 D1 -1.19105 0.00009 0.00000 0.02272 0.02294 -1.16812 D2 -3.00029 0.00032 0.00000 0.02010 0.02024 -2.98005 D3 0.52724 0.00046 0.00000 0.05970 0.05967 0.58692 D4 3.02274 -0.00014 0.00000 0.02514 0.02531 3.04804 D5 1.21350 0.00010 0.00000 0.02253 0.02261 1.23611 D6 -1.54215 0.00024 0.00000 0.06212 0.06205 -1.48011 D7 1.01404 -0.00019 0.00000 0.01937 0.01945 1.03349 D8 -0.79520 0.00004 0.00000 0.01676 0.01676 -0.77844 D9 2.73233 0.00018 0.00000 0.05635 0.05619 2.78853 D10 0.05451 0.00028 0.00000 -0.06628 -0.06633 -0.01182 D11 -1.98278 -0.00008 0.00000 -0.07772 -0.07776 -2.06054 D12 2.26198 -0.00030 0.00000 -0.07818 -0.07828 2.18369 D13 2.09837 0.00026 0.00000 -0.06998 -0.07001 2.02836 D14 0.06108 -0.00010 0.00000 -0.08142 -0.08144 -0.02036 D15 -1.97734 -0.00031 0.00000 -0.08188 -0.08196 -2.05931 D16 -2.15131 0.00052 0.00000 -0.06433 -0.06427 -2.21558 D17 2.09458 0.00016 0.00000 -0.07577 -0.07570 2.01889 D18 0.05616 -0.00005 0.00000 -0.07623 -0.07622 -0.02007 D19 -2.99483 0.00042 0.00000 0.02377 0.02402 -2.97080 D20 1.04558 -0.00002 0.00000 0.01524 0.01563 1.06120 D21 -0.88852 0.00000 0.00000 0.00979 0.00978 -0.87874 D22 -0.93243 0.00004 0.00000 0.02411 0.02422 -0.90821 D23 3.10798 -0.00040 0.00000 0.01558 0.01582 3.12380 D24 1.17389 -0.00038 0.00000 0.01013 0.00997 1.18386 D25 1.17855 -0.00029 0.00000 0.02711 0.02718 1.20573 D26 -1.06423 -0.00072 0.00000 0.01857 0.01879 -1.04544 D27 -2.99832 -0.00071 0.00000 0.01312 0.01294 -2.98538 D28 -0.58921 -0.00031 0.00000 -0.02984 -0.02967 -0.61888 D29 2.78603 0.00034 0.00000 -0.01127 -0.01115 2.77489 D30 1.18580 -0.00111 0.00000 0.00409 0.00407 1.18987 D31 -1.72214 -0.00047 0.00000 0.02265 0.02259 -1.69956 D32 2.95357 -0.00025 0.00000 0.01180 0.01188 2.96546 D33 0.04563 0.00039 0.00000 0.03037 0.03041 0.07604 D34 1.14487 -0.00016 0.00000 0.02401 0.02374 1.16861 D35 -3.07237 0.00013 0.00000 0.03153 0.03133 -3.04104 D36 -1.06502 0.00031 0.00000 0.03571 0.03555 -1.02947 D37 2.97436 -0.00069 0.00000 0.00803 0.00793 2.98230 D38 -1.24288 -0.00040 0.00000 0.01554 0.01552 -1.22735 D39 0.76447 -0.00023 0.00000 0.01972 0.01975 0.78422 D40 -0.61898 -0.00020 0.00000 0.05241 0.05238 -0.56660 D41 1.44697 0.00008 0.00000 0.05992 0.05997 1.50694 D42 -2.82887 0.00026 0.00000 0.06410 0.06420 -2.76467 D43 -1.15198 0.00016 0.00000 0.01825 0.01805 -1.13394 D44 2.87295 0.00039 0.00000 0.03132 0.03098 2.90394 D45 0.79368 0.00003 0.00000 0.01738 0.01730 0.81098 D46 3.06427 0.00040 0.00000 0.02465 0.02454 3.08881 D47 0.80602 0.00063 0.00000 0.03772 0.03748 0.84350 D48 -1.27325 0.00027 0.00000 0.02377 0.02380 -1.24946 D49 0.95186 0.00014 0.00000 0.02207 0.02192 0.97378 D50 -1.30639 0.00038 0.00000 0.03514 0.03486 -1.27153 D51 2.89753 0.00002 0.00000 0.02119 0.02117 2.91870 D52 -2.75313 -0.00053 0.00000 -0.03176 -0.03185 -2.78498 D53 0.63135 -0.00034 0.00000 -0.02397 -0.02413 0.60722 D54 1.72647 0.00020 0.00000 0.00128 0.00129 1.72775 D55 -1.17224 0.00039 0.00000 0.00908 0.00901 -1.16322 D56 -0.07912 -0.00006 0.00000 0.01265 0.01271 -0.06642 D57 -2.97783 0.00012 0.00000 0.02045 0.02043 -2.95740 D58 0.06207 -0.00003 0.00000 -0.02350 -0.02361 0.03846 D59 1.90884 -0.00027 0.00000 -0.07352 -0.07368 1.83516 D60 -1.76384 0.00019 0.00000 -0.01579 -0.01589 -1.77973 D61 -1.73298 -0.00077 0.00000 -0.06315 -0.06312 -1.79609 D62 0.11379 -0.00101 0.00000 -0.11317 -0.11319 0.00060 D63 2.72429 -0.00055 0.00000 -0.05544 -0.05540 2.66889 D64 1.83235 -0.00018 0.00000 0.00264 0.00265 1.83500 D65 -2.60407 -0.00043 0.00000 -0.04738 -0.04742 -2.65149 D66 0.00644 0.00004 0.00000 0.01035 0.01036 0.01680 D67 -1.31655 0.00072 0.00000 0.04600 0.04600 -1.27056 D68 1.80439 0.00125 0.00000 0.04853 0.04849 1.85288 D69 0.32081 0.00004 0.00000 0.06490 0.06468 0.38548 D70 -2.84143 0.00057 0.00000 0.06742 0.06717 -2.77427 D71 3.06945 -0.00034 0.00000 0.00746 0.00761 3.07706 D72 -0.09279 0.00019 0.00000 0.00999 0.01010 -0.08269 D73 1.23799 0.00017 0.00000 0.01069 0.01075 1.24874 D74 -1.88063 0.00001 0.00000 0.00223 0.00232 -1.87831 D75 -3.08205 -0.00011 0.00000 -0.01922 -0.01928 -3.10133 D76 0.08251 -0.00027 0.00000 -0.02768 -0.02770 0.05481 D77 -0.42281 0.00013 0.00000 0.02910 0.02923 -0.39359 D78 2.74175 -0.00002 0.00000 0.02064 0.02080 2.76255 D79 -0.00886 0.00036 0.00000 0.01408 0.01408 0.00522 D80 2.90021 -0.00022 0.00000 -0.00399 -0.00392 2.89630 D81 -2.90992 0.00057 0.00000 0.02233 0.02228 -2.88764 D82 -0.00085 -0.00001 0.00000 0.00426 0.00428 0.00344 D83 0.14782 -0.00046 0.00000 -0.02819 -0.02827 0.11955 D84 -3.01208 0.00000 0.00000 -0.02611 -0.02620 -3.03828 D85 -0.14435 0.00051 0.00000 0.03463 0.03469 -0.10965 D86 3.01777 0.00037 0.00000 0.02693 0.02708 3.04485 Item Value Threshold Converged? Maximum Force 0.007011 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.114783 0.001800 NO RMS Displacement 0.027892 0.001200 NO Predicted change in Energy=-4.906015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948947 0.803692 1.501069 2 6 0 -1.384783 1.389596 0.167454 3 6 0 -1.492940 -1.333650 0.206085 4 6 0 -1.001944 -0.753001 1.519677 5 1 0 -1.653079 1.180429 2.234872 6 1 0 -1.713866 -1.067211 2.275570 7 6 0 0.283563 0.667116 -1.122671 8 1 0 -0.046120 1.278555 -1.927904 9 6 0 0.274894 -0.711230 -1.085397 10 1 0 -0.060775 -1.366277 -1.853015 11 1 0 -1.408938 -2.399034 0.100285 12 1 0 -1.223377 2.444047 0.041816 13 6 0 -2.411740 -0.643018 -0.540295 14 1 0 -3.004042 -1.156248 -1.273264 15 6 0 -2.359246 0.753721 -0.558354 16 6 0 1.382123 1.141555 -0.247398 17 6 0 1.351529 -1.148393 -0.168122 18 8 0 1.787326 2.240042 -0.028922 19 8 0 1.729125 -2.236246 0.136688 20 8 0 1.920035 0.011307 0.367054 21 1 0 -2.913989 1.292817 -1.302246 22 1 0 0.023309 1.167182 1.795452 23 1 0 -0.051983 -1.177693 1.803801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520450 0.000000 3 C 2.557565 2.725667 0.000000 4 C 1.557706 2.562381 1.517812 0.000000 5 H 1.084528 2.095221 3.234534 2.161859 0.000000 6 H 2.164539 3.253975 2.098229 1.084866 2.248830 7 C 2.902025 2.229299 2.987411 3.263627 3.909881 8 H 3.577492 2.488950 3.670260 4.114199 4.463255 9 C 3.237682 2.955949 2.276086 2.901460 4.280145 10 H 4.092370 3.664714 2.508396 3.554849 5.072668 11 H 3.525797 3.789303 1.073915 2.211276 4.174761 12 H 2.212577 1.074105 3.790863 3.529054 2.567268 13 C 2.898258 2.384758 1.370493 2.498621 3.406182 14 H 3.970101 3.343500 2.122116 3.459988 4.426305 15 C 2.496531 1.371391 2.385786 2.903565 2.912535 16 C 2.933458 2.808806 3.820769 3.520749 3.921177 17 C 3.448046 3.747185 2.874953 2.922984 4.497273 18 O 3.448357 3.289999 4.856608 4.374528 4.252521 19 O 4.274906 4.779550 3.346819 3.401678 5.245508 20 O 3.185110 3.586271 3.671950 3.232750 4.197945 21 H 3.458209 2.123171 3.345560 3.975492 3.756824 22 H 1.078920 2.163925 3.328552 2.194151 1.733073 23 H 2.195923 3.323396 2.157168 1.078664 2.882720 6 7 8 9 10 6 H 0.000000 7 C 4.306467 0.000000 8 H 5.094427 1.063461 0.000000 9 C 3.921478 1.378878 2.184516 0.000000 10 H 4.457282 2.187844 2.645933 1.063483 0.000000 11 H 2.568774 3.709644 4.415369 2.662671 2.588341 12 H 4.190366 2.604685 2.573733 3.670313 4.411417 13 C 2.931905 3.052912 3.348739 2.742223 2.788077 14 H 3.777129 3.762404 3.886659 3.314325 3.007165 15 C 3.429786 2.703774 2.738918 3.059828 3.384303 16 C 4.563897 1.482575 2.209694 2.315386 3.308955 17 C 3.921080 2.312528 3.307617 1.480421 2.209285 18 O 5.339190 2.435505 2.809291 3.480459 4.443909 19 O 4.218488 3.479245 4.446106 2.435971 2.814161 20 O 4.243922 2.308118 3.276968 2.310447 3.278727 21 H 4.450932 3.263141 2.935357 3.772559 3.938903 22 H 2.870679 2.972077 3.725669 3.448336 4.442611 23 H 1.731077 3.475652 4.467529 2.944810 3.661686 11 12 13 14 15 11 H 0.000000 12 H 4.846987 0.000000 13 C 2.121214 3.358724 0.000000 14 H 2.444485 4.226385 1.073066 0.000000 15 C 3.358088 2.123112 1.397842 2.138888 0.000000 16 C 4.521800 2.927245 4.202843 5.056752 3.774249 17 C 3.042421 4.424911 3.815247 4.493595 4.188098 18 O 5.635053 3.018436 5.119149 6.003364 4.436610 19 O 3.142494 5.534565 4.488145 5.055416 5.112511 20 O 4.118613 3.988113 4.473891 5.319808 4.440699 21 H 4.226350 2.447448 2.140158 2.450892 1.073191 22 H 4.200336 2.501969 3.829100 4.896958 3.374600 23 H 2.496992 4.194491 3.368846 4.264205 3.825389 16 17 18 19 20 16 C 0.000000 17 C 2.291524 0.000000 18 O 1.191047 3.419179 0.000000 19 O 3.417232 1.191181 4.479728 0.000000 20 O 1.394404 1.398040 2.267525 2.267379 0.000000 21 H 4.426303 5.043846 4.961950 6.006939 5.272250 22 H 2.453624 3.313861 2.755200 4.152665 2.640822 23 H 3.412183 2.420576 4.292184 2.659351 2.714189 21 22 23 21 H 0.000000 22 H 4.270742 0.000000 23 H 4.893059 2.346098 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 -0.919118 0.734404 1.466653 2 6 0 -1.307336 1.382514 0.147181 3 6 0 -1.441627 -1.338531 0.062708 4 6 0 -0.986949 -0.820972 1.415169 5 1 0 -1.642531 1.086160 2.194074 6 1 0 -1.725180 -1.160348 2.134039 7 6 0 0.394125 0.699478 -1.120995 8 1 0 0.095592 1.348918 -1.908430 9 6 0 0.371645 -0.679013 -1.144624 10 1 0 0.054329 -1.296361 -1.950347 11 1 0 -1.364109 -2.399110 -0.087154 12 1 0 -1.132390 2.439683 0.073084 13 6 0 -2.330088 -0.606336 -0.680783 14 1 0 -2.903689 -1.080817 -1.453648 15 6 0 -2.264244 0.789229 -0.635797 16 6 0 1.468873 1.123659 -0.192008 17 6 0 1.414797 -1.167117 -0.214442 18 8 0 1.877050 2.207231 0.087019 19 8 0 1.772611 -2.271156 0.053846 20 8 0 1.976775 -0.037937 0.388590 21 1 0 -2.790311 1.366094 -1.372152 22 1 0 0.046675 1.074430 1.806791 23 1 0 -0.050345 -1.267651 1.709730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029768 0.8973579 0.6838885 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.6699761053 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.007655 -0.000629 -0.009219 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603498495 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0020 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 -0.000158248 0.000302457 -0.000248160 2 6 0.001364569 0.000121033 0.000300779 3 6 0.001753843 0.000721557 -0.000535874 4 6 0.000230168 -0.000279752 -0.000031129 5 1 0.000229595 0.000281590 0.000138867 6 1 -0.000111154 0.000093202 -0.000093785 7 6 -0.001271935 -0.003145754 0.000602744 8 1 0.000566780 -0.000134699 -0.000377499 9 6 -0.001216356 0.002399639 0.000966338 10 1 -0.000016491 0.000383248 -0.000111013 11 1 0.000376825 0.000039456 -0.000086014 12 1 -0.000034672 -0.000014919 0.000162932 13 6 -0.000225804 0.002178266 -0.000728299 14 1 -0.000228609 -0.000060360 0.000158915 15 6 -0.001006034 -0.002489333 -0.000446263 16 6 0.000034376 -0.000986295 -0.000049363 17 6 0.000485605 0.000955486 -0.000698629 18 8 -0.000069315 0.000108457 0.000297570 19 8 -0.000143601 -0.000019235 0.000267190 20 8 -0.000556762 -0.000151367 0.000377620 21 1 -0.000124499 -0.000081595 0.000087809 22 1 0.000129422 0.000374960 -0.000213781 23 1 -0.000007704 -0.000596040 0.000259045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003145754 RMS 0.000798261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003174052 RMS 0.000419586 Search for a saddle point. Step number 30 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 20 22 23 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04345 0.00057 0.00587 0.00897 0.01162 Eigenvalues --- 0.01590 0.01799 0.02124 0.02342 0.02766 Eigenvalues --- 0.02972 0.03419 0.03792 0.04204 0.04293 Eigenvalues --- 0.04563 0.04709 0.04771 0.04899 0.04915 Eigenvalues --- 0.05519 0.05725 0.06432 0.06666 0.07704 Eigenvalues --- 0.08125 0.08339 0.09291 0.09771 0.10847 Eigenvalues --- 0.12018 0.12491 0.12590 0.13550 0.15368 Eigenvalues --- 0.17515 0.17840 0.21412 0.22438 0.24101 Eigenvalues --- 0.24528 0.25294 0.25757 0.26699 0.31488 Eigenvalues --- 0.33301 0.33751 0.36954 0.37522 0.37636 Eigenvalues --- 0.37969 0.38154 0.38211 0.38347 0.38484 Eigenvalues --- 0.38503 0.39951 0.40243 0.41477 0.44129 Eigenvalues --- 0.63579 1.03412 1.04847 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.57568 0.43226 -0.19807 0.16956 0.16138 D28 D3 D6 D53 D52 1 0.15720 -0.14608 -0.13758 -0.13491 -0.13454 RFO step: Lambda0=2.855418967D-05 Lambda=-1.99919469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01390730 RMS(Int)= 0.00015480 Iteration 2 RMS(Cart)= 0.00018167 RMS(Int)= 0.00004354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87323 -0.00048 0.00000 -0.00187 -0.00188 2.87135 R2 2.94364 0.00030 0.00000 0.00172 0.00170 2.94534 R3 2.04946 0.00004 0.00000 0.00012 0.00012 2.04958 R4 2.03886 0.00018 0.00000 -0.00004 -0.00004 2.03882 R5 4.21277 -0.00076 0.00000 0.04154 0.04150 4.25427 R6 2.02977 -0.00004 0.00000 0.00004 0.00004 2.02980 R7 2.59155 0.00115 0.00000 0.00081 0.00081 2.59236 R8 2.86825 -0.00004 0.00000 0.00104 0.00104 2.86929 R9 4.30118 -0.00165 0.00000 -0.02172 -0.02170 4.27948 R10 2.02941 0.00000 0.00000 0.00033 0.00033 2.02973 R11 2.58986 0.00070 0.00000 0.00111 0.00113 2.59099 R12 2.05010 -0.00002 0.00000 -0.00004 -0.00004 2.05006 R13 2.03838 0.00030 0.00000 0.00110 0.00110 2.03948 R14 2.00965 0.00003 0.00000 0.00010 0.00010 2.00975 R15 2.60570 -0.00317 0.00000 -0.01016 -0.01016 2.59554 R16 2.80166 0.00001 0.00000 -0.00165 -0.00164 2.80002 R17 2.00969 -0.00015 0.00000 -0.00087 -0.00087 2.00882 R18 2.79759 -0.00016 0.00000 0.00311 0.00311 2.80070 R19 2.02780 0.00005 0.00000 0.00016 0.00016 2.02796 R20 2.64154 -0.00209 0.00000 0.00047 0.00050 2.64204 R21 2.02804 -0.00004 0.00000 -0.00025 -0.00025 2.02779 R22 2.25075 0.00013 0.00000 0.00006 0.00006 2.25082 R23 2.63504 -0.00060 0.00000 -0.00015 -0.00016 2.63488 R24 2.25101 0.00004 0.00000 -0.00006 -0.00006 2.25095 R25 2.64191 -0.00078 0.00000 -0.00258 -0.00259 2.63932 A1 1.96690 -0.00026 0.00000 -0.00209 -0.00234 1.96456 A2 1.84783 0.00003 0.00000 0.00310 0.00318 1.85100 A3 1.94745 -0.00015 0.00000 -0.00184 -0.00177 1.94568 A4 1.89334 0.00024 0.00000 0.00033 0.00040 1.89374 A5 1.94344 0.00027 0.00000 0.00266 0.00273 1.94617 A6 1.85816 -0.00013 0.00000 -0.00208 -0.00212 1.85604 A7 1.73979 -0.00049 0.00000 -0.01766 -0.01767 1.72213 A8 2.02397 -0.00033 0.00000 -0.00281 -0.00279 2.02117 A9 2.08199 0.00036 0.00000 0.00964 0.00949 2.09148 A10 1.70924 0.00038 0.00000 0.00559 0.00557 1.71481 A11 1.64608 0.00004 0.00000 -0.00429 -0.00420 1.64188 A12 2.09446 0.00000 0.00000 0.00020 0.00018 2.09464 A13 1.70641 -0.00030 0.00000 0.01021 0.01019 1.71661 A14 2.02581 -0.00020 0.00000 -0.00332 -0.00325 2.02256 A15 2.08912 0.00032 0.00000 -0.00211 -0.00223 2.08689 A16 1.72605 0.00002 0.00000 -0.00656 -0.00657 1.71949 A17 1.64475 0.00024 0.00000 0.00429 0.00434 1.64910 A18 2.09291 -0.00010 0.00000 0.00219 0.00220 2.09511 A19 1.96381 -0.00033 0.00000 0.00092 0.00068 1.96449 A20 1.89662 0.00006 0.00000 -0.00267 -0.00260 1.89402 A21 1.94620 0.00038 0.00000 0.00486 0.00492 1.95112 A22 1.85452 0.00015 0.00000 -0.00499 -0.00494 1.84958 A23 1.94146 -0.00013 0.00000 0.00038 0.00046 1.94192 A24 1.85497 -0.00012 0.00000 0.00087 0.00084 1.85581 A25 1.59065 0.00026 0.00000 -0.00011 -0.00009 1.59057 A26 1.87928 0.00036 0.00000 -0.00384 -0.00389 1.87538 A27 1.68018 -0.00067 0.00000 -0.00725 -0.00723 1.67295 A28 2.20589 -0.00029 0.00000 0.00093 0.00094 2.20682 A29 2.08603 0.00014 0.00000 0.00026 0.00023 2.08626 A30 1.88450 0.00014 0.00000 0.00391 0.00388 1.88839 A31 1.86876 0.00025 0.00000 0.00442 0.00440 1.87316 A32 1.56677 0.00024 0.00000 0.00515 0.00519 1.57195 A33 1.70372 -0.00055 0.00000 -0.00232 -0.00231 1.70140 A34 2.21203 -0.00036 0.00000 -0.00718 -0.00719 2.20484 A35 1.88321 0.00024 0.00000 -0.00187 -0.00187 1.88134 A36 2.08850 0.00012 0.00000 0.00570 0.00567 2.09417 A37 2.09558 0.00000 0.00000 0.00137 0.00136 2.09694 A38 2.07761 0.00001 0.00000 -0.00232 -0.00235 2.07526 A39 2.08267 -0.00001 0.00000 0.00342 0.00341 2.08608 A40 2.07505 -0.00012 0.00000 0.00063 0.00059 2.07563 A41 2.09582 0.00019 0.00000 0.00048 0.00049 2.09631 A42 2.08458 -0.00010 0.00000 0.00031 0.00032 2.08490 A43 2.28567 0.00005 0.00000 0.00130 0.00129 2.28696 A44 1.86148 0.00012 0.00000 -0.00095 -0.00094 1.86054 A45 2.13589 -0.00017 0.00000 -0.00031 -0.00032 2.13557 A46 2.28997 -0.00003 0.00000 -0.00166 -0.00168 2.28829 A47 1.86290 0.00018 0.00000 0.00081 0.00081 1.86370 A48 2.13023 -0.00015 0.00000 0.00071 0.00069 2.13092 A49 1.92497 -0.00072 0.00000 -0.00147 -0.00147 1.92350 D1 -1.16812 0.00013 0.00000 -0.02215 -0.02207 -1.19019 D2 -2.98005 0.00006 0.00000 -0.01816 -0.01815 -2.99820 D3 0.58692 -0.00001 0.00000 -0.03517 -0.03520 0.55172 D4 3.04804 -0.00004 0.00000 -0.02335 -0.02327 3.02477 D5 1.23611 -0.00011 0.00000 -0.01936 -0.01935 1.21676 D6 -1.48011 -0.00018 0.00000 -0.03637 -0.03640 -1.51651 D7 1.03349 0.00018 0.00000 -0.02172 -0.02168 1.01181 D8 -0.77844 0.00010 0.00000 -0.01773 -0.01776 -0.79620 D9 2.78853 0.00003 0.00000 -0.03475 -0.03481 2.75372 D10 -0.01182 0.00008 0.00000 0.04202 0.04199 0.03017 D11 -2.06054 0.00005 0.00000 0.04935 0.04935 -2.01119 D12 2.18369 -0.00005 0.00000 0.04712 0.04708 2.23078 D13 2.02836 0.00012 0.00000 0.04482 0.04479 2.07316 D14 -0.02036 0.00009 0.00000 0.05215 0.05215 0.03179 D15 -2.05931 -0.00001 0.00000 0.04992 0.04988 -2.00943 D16 -2.21558 0.00026 0.00000 0.04400 0.04402 -2.17156 D17 2.01889 0.00024 0.00000 0.05134 0.05138 2.07026 D18 -0.02007 0.00013 0.00000 0.04910 0.04911 0.02904 D19 -2.97080 0.00031 0.00000 0.00586 0.00585 -2.96495 D20 1.06120 0.00042 0.00000 0.00598 0.00597 1.06717 D21 -0.87874 0.00044 0.00000 0.00548 0.00546 -0.87327 D22 -0.90821 -0.00005 0.00000 0.00002 0.00002 -0.90819 D23 3.12380 0.00006 0.00000 0.00014 0.00013 3.12393 D24 1.18386 0.00008 0.00000 -0.00036 -0.00037 1.18348 D25 1.20573 0.00003 0.00000 0.00029 0.00027 1.20601 D26 -1.04544 0.00013 0.00000 0.00041 0.00039 -1.04505 D27 -2.98538 0.00015 0.00000 -0.00008 -0.00012 -2.98550 D28 -0.61888 -0.00015 0.00000 0.00914 0.00922 -0.60965 D29 2.77489 0.00002 0.00000 0.00280 0.00287 2.77775 D30 1.18987 -0.00062 0.00000 -0.01196 -0.01197 1.17790 D31 -1.69956 -0.00045 0.00000 -0.01830 -0.01832 -1.71788 D32 2.96546 -0.00015 0.00000 -0.00797 -0.00795 2.95751 D33 0.07604 0.00002 0.00000 -0.01431 -0.01431 0.06173 D34 1.16861 0.00006 0.00000 -0.01828 -0.01829 1.15032 D35 -3.04104 0.00004 0.00000 -0.02419 -0.02420 -3.06523 D36 -1.02947 -0.00009 0.00000 -0.02579 -0.02577 -1.05523 D37 2.98230 -0.00013 0.00000 -0.02116 -0.02119 2.96110 D38 -1.22735 -0.00015 0.00000 -0.02707 -0.02710 -1.25445 D39 0.78422 -0.00028 0.00000 -0.02867 -0.02867 0.75555 D40 -0.56660 -0.00012 0.00000 -0.02896 -0.02899 -0.59559 D41 1.50694 -0.00014 0.00000 -0.03487 -0.03490 1.47204 D42 -2.76467 -0.00027 0.00000 -0.03647 -0.03646 -2.80114 D43 -1.13394 -0.00036 0.00000 0.00133 0.00138 -1.13256 D44 2.90394 -0.00013 0.00000 0.00597 0.00598 2.90991 D45 0.81098 -0.00025 0.00000 -0.00041 -0.00037 0.81061 D46 3.08881 -0.00008 0.00000 0.00379 0.00381 3.09263 D47 0.84350 0.00015 0.00000 0.00843 0.00842 0.85192 D48 -1.24946 0.00003 0.00000 0.00205 0.00206 -1.24739 D49 0.97378 -0.00004 0.00000 0.00176 0.00177 0.97555 D50 -1.27153 0.00020 0.00000 0.00639 0.00637 -1.26516 D51 2.91870 0.00007 0.00000 0.00002 0.00002 2.91872 D52 -2.78498 0.00009 0.00000 0.01391 0.01390 -2.77109 D53 0.60722 0.00009 0.00000 0.00230 0.00226 0.60948 D54 1.72775 0.00024 0.00000 -0.00017 -0.00016 1.72760 D55 -1.16322 0.00024 0.00000 -0.01178 -0.01180 -1.17502 D56 -0.06642 0.00009 0.00000 0.00447 0.00444 -0.06197 D57 -2.95740 0.00008 0.00000 -0.00714 -0.00719 -2.96459 D58 0.03846 0.00001 0.00000 0.00067 0.00066 0.03913 D59 1.83516 0.00035 0.00000 0.00776 0.00774 1.84289 D60 -1.77973 0.00043 0.00000 0.00221 0.00221 -1.77752 D61 -1.79609 -0.00049 0.00000 0.00358 0.00359 -1.79250 D62 0.00060 -0.00015 0.00000 0.01068 0.01066 0.01126 D63 2.66889 -0.00007 0.00000 0.00512 0.00514 2.67403 D64 1.83500 -0.00055 0.00000 -0.00749 -0.00750 1.82750 D65 -2.65149 -0.00020 0.00000 -0.00039 -0.00043 -2.65192 D66 0.01680 -0.00013 0.00000 -0.00595 -0.00595 0.01085 D67 -1.27056 0.00025 0.00000 -0.00159 -0.00163 -1.27219 D68 1.85288 0.00006 0.00000 0.00032 0.00027 1.85315 D69 0.38548 0.00019 0.00000 -0.00587 -0.00587 0.37961 D70 -2.77427 -0.00001 0.00000 -0.00396 -0.00397 -2.77824 D71 3.07706 0.00009 0.00000 0.00442 0.00446 3.08152 D72 -0.08269 -0.00010 0.00000 0.00634 0.00636 -0.07633 D73 1.24874 -0.00020 0.00000 -0.01054 -0.01052 1.23822 D74 -1.87831 0.00019 0.00000 0.00019 0.00020 -1.87810 D75 -3.10133 -0.00009 0.00000 -0.00717 -0.00716 -3.10849 D76 0.05481 0.00031 0.00000 0.00356 0.00356 0.05837 D77 -0.39359 -0.00018 0.00000 -0.01619 -0.01621 -0.40979 D78 2.76255 0.00022 0.00000 -0.00546 -0.00548 2.75707 D79 0.00522 0.00003 0.00000 0.00587 0.00590 0.01112 D80 2.89630 -0.00009 0.00000 0.01219 0.01223 2.90853 D81 -2.88764 0.00003 0.00000 -0.00536 -0.00537 -2.89301 D82 0.00344 -0.00010 0.00000 0.00097 0.00096 0.00440 D83 0.11955 0.00024 0.00000 -0.00436 -0.00436 0.11519 D84 -3.03828 0.00006 0.00000 -0.00263 -0.00264 -3.04092 D85 -0.10965 -0.00032 0.00000 0.00067 0.00067 -0.10898 D86 3.04485 0.00003 0.00000 0.01022 0.01023 3.05508 Item Value Threshold Converged? Maximum Force 0.003174 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.074212 0.001800 NO RMS Displacement 0.013915 0.001200 NO Predicted change in Energy=-8.962969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935206 0.804237 1.497555 2 6 0 -1.396964 1.391422 0.174402 3 6 0 -1.483230 -1.331452 0.198020 4 6 0 -1.007546 -0.752548 1.518634 5 1 0 -1.613808 1.190568 2.250270 6 1 0 -1.741933 -1.053387 2.258271 7 6 0 0.288426 0.661470 -1.127447 8 1 0 -0.041519 1.272040 -1.933304 9 6 0 0.276193 -0.711346 -1.085853 10 1 0 -0.056428 -1.361834 -1.858025 11 1 0 -1.390045 -2.396236 0.092104 12 1 0 -1.240740 2.446981 0.051375 13 6 0 -2.407121 -0.645737 -0.547714 14 1 0 -2.999309 -1.161457 -1.279150 15 6 0 -2.367211 0.751784 -0.554550 16 6 0 1.378721 1.141389 -0.246316 17 6 0 1.351288 -1.146083 -0.162977 18 8 0 1.779883 2.241190 -0.026818 19 8 0 1.721335 -2.233810 0.151281 20 8 0 1.916822 0.013480 0.372062 21 1 0 -2.932800 1.292249 -1.289030 22 1 0 0.048248 1.158173 1.765080 23 1 0 -0.070920 -1.193035 1.824366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519454 0.000000 3 C 2.559353 2.724343 0.000000 4 C 1.558608 2.560315 1.518363 0.000000 5 H 1.084589 2.096805 3.254130 2.162995 0.000000 6 H 2.163391 3.230882 2.094965 1.084846 2.247623 7 C 2.899706 2.251262 2.977812 3.268139 3.912469 8 H 3.576075 2.508767 3.660498 4.116800 4.470014 9 C 3.230864 2.968052 2.264604 2.903969 4.280082 10 H 4.089503 3.675353 2.502800 3.560573 5.081169 11 H 3.524940 3.788559 1.074089 2.209752 4.192006 12 H 2.209841 1.074126 3.789045 3.527636 2.559862 13 C 2.907247 2.385767 1.371094 2.498002 3.439487 14 H 3.979267 3.346269 2.123541 3.458601 4.461887 15 C 2.502903 1.371819 2.384880 2.899965 2.937203 16 C 2.917021 2.818501 3.808298 3.520840 3.897511 17 C 3.433536 3.755749 2.863420 2.923488 4.480569 18 O 3.429323 3.294686 4.843783 4.372717 4.219726 19 O 4.254338 4.781906 3.329515 3.392724 5.220660 20 O 3.166401 3.594298 3.660531 3.233165 4.168759 21 H 3.463177 2.123738 3.346099 3.971244 3.778456 22 H 1.078899 2.161781 3.316525 2.196883 1.731731 23 H 2.200657 3.340687 2.158421 1.079244 2.871143 6 7 8 9 10 6 H 0.000000 7 C 4.304204 0.000000 8 H 5.086091 1.063516 0.000000 9 C 3.920840 1.373501 2.180123 0.000000 10 H 4.458694 2.178630 2.634992 1.063023 0.000000 11 H 2.572809 3.695151 4.401937 2.646278 2.579055 12 H 4.168232 2.629832 2.599533 3.683667 4.422157 13 C 2.912422 3.051369 3.345714 2.737530 2.784864 14 H 3.755798 3.762351 3.885659 3.311930 3.005961 15 C 3.400231 2.718230 2.753266 3.067673 3.392071 16 C 4.563822 1.481707 2.209091 2.313659 3.305054 17 C 3.929256 2.308057 3.304737 1.482068 2.213910 18 O 5.336577 2.435435 2.809172 3.478521 4.439272 19 O 4.222207 3.474337 4.443437 2.436561 2.821008 20 O 4.252350 2.306533 3.276246 2.311397 3.280014 21 H 4.416279 3.286379 2.962263 3.788576 3.954925 22 H 2.887730 2.944674 3.701225 3.416853 4.414553 23 H 1.732069 3.504499 4.494167 2.970166 3.686285 11 12 13 14 15 11 H 0.000000 12 H 4.845689 0.000000 13 C 2.123219 3.359204 0.000000 14 H 2.448418 4.228910 1.073151 0.000000 15 C 3.359024 2.123623 1.398107 2.141281 0.000000 16 C 4.505040 2.941899 4.197291 5.053414 3.778731 17 C 3.023717 4.435613 3.811038 4.491523 4.193145 18 O 5.618569 3.028635 5.112405 5.998918 4.437930 19 O 3.116179 5.540187 4.478249 5.047827 5.111572 20 O 4.101278 3.999371 4.469568 5.317455 4.444845 21 H 4.229959 2.448092 2.140486 2.454627 1.073059 22 H 4.183463 2.501859 3.825172 4.892405 3.373467 23 H 2.487673 4.214462 3.374038 4.267115 3.835950 16 17 18 19 20 16 C 0.000000 17 C 2.289153 0.000000 18 O 1.191081 3.416994 0.000000 19 O 3.415762 1.191152 4.478925 0.000000 20 O 1.394318 1.396668 2.267278 2.266555 0.000000 21 H 4.438381 5.056369 4.970216 6.014030 5.283305 22 H 2.411669 3.274891 2.717054 4.112069 2.596611 23 H 3.440743 2.444261 4.318130 2.663569 2.741529 21 22 23 21 H 0.000000 22 H 4.269920 0.000000 23 H 4.905123 2.354972 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 -0.900265 0.734185 1.465099 2 6 0 -1.319277 1.382839 0.156505 3 6 0 -1.429179 -1.337521 0.058481 4 6 0 -0.986323 -0.821269 1.415975 5 1 0 -1.596686 1.093943 2.214702 6 1 0 -1.743938 -1.146888 2.120875 7 6 0 0.396184 0.693953 -1.128334 8 1 0 0.094431 1.342180 -1.915616 9 6 0 0.371177 -0.679190 -1.147234 10 1 0 0.055140 -1.292207 -1.956153 11 1 0 -1.342022 -2.397539 -0.091292 12 1 0 -1.150710 2.441190 0.084226 13 6 0 -2.325689 -0.611091 -0.682104 14 1 0 -2.901198 -1.088734 -1.451713 15 6 0 -2.273796 0.784951 -0.626637 16 6 0 1.465027 1.124494 -0.196848 17 6 0 1.415915 -1.164064 -0.214524 18 8 0 1.869070 2.209767 0.081732 19 8 0 1.767683 -2.267967 0.062059 20 8 0 1.975799 -0.034413 0.386391 21 1 0 -2.813709 1.362318 -1.352307 22 1 0 0.078149 1.066608 1.775300 23 1 0 -0.062514 -1.283689 1.728245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033311 0.8988784 0.6851247 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9824788423 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000447 -0.000932 -0.000683 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603541956 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0019 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 -0.000043989 -0.000388585 -0.000117634 2 6 0.000312176 -0.000098758 -0.000833274 3 6 0.000356674 0.000034644 -0.000630980 4 6 -0.000234670 0.000127056 -0.000125544 5 1 0.000047215 0.000112497 0.000025325 6 1 0.000064606 -0.000093500 0.000067645 7 6 -0.000593983 0.001474415 -0.000073756 8 1 0.000031443 -0.000004113 0.000058782 9 6 0.000003397 0.000536478 0.000387912 10 1 0.000058888 -0.000613341 0.000156665 11 1 0.000003198 0.000107905 -0.000267232 12 1 -0.000079256 -0.000026863 -0.000114528 13 6 0.000260747 0.000828475 0.001000157 14 1 0.000184375 0.000164409 -0.000138203 15 6 0.000273172 -0.001308912 0.000792014 16 6 0.000159676 -0.000353832 -0.001106163 17 6 -0.000793996 -0.000428007 0.000773964 18 8 0.000019041 0.000097826 0.000319510 19 8 0.000302546 -0.000038630 -0.000273522 20 8 -0.000257586 -0.000409937 0.000138712 21 1 0.000207703 0.000048417 -0.000135815 22 1 -0.000344729 0.000173051 0.000181667 23 1 0.000063354 0.000059306 -0.000085703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474415 RMS 0.000432856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000986941 RMS 0.000211008 Search for a saddle point. Step number 31 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 19 20 22 23 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04235 0.00054 0.00302 0.00920 0.01157 Eigenvalues --- 0.01644 0.01797 0.02104 0.02338 0.02816 Eigenvalues --- 0.02990 0.03415 0.03800 0.04201 0.04326 Eigenvalues --- 0.04569 0.04706 0.04780 0.04908 0.04939 Eigenvalues --- 0.05521 0.05718 0.06443 0.06652 0.07739 Eigenvalues --- 0.08118 0.08342 0.09311 0.09799 0.10849 Eigenvalues --- 0.12035 0.12537 0.12612 0.13545 0.15355 Eigenvalues --- 0.17526 0.17861 0.21403 0.22465 0.24125 Eigenvalues --- 0.24513 0.25302 0.25730 0.26710 0.31547 Eigenvalues --- 0.33328 0.33850 0.36955 0.37529 0.37648 Eigenvalues --- 0.37969 0.38155 0.38212 0.38348 0.38486 Eigenvalues --- 0.38505 0.39994 0.40243 0.41624 0.44260 Eigenvalues --- 0.63552 1.03413 1.04849 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55999 0.44584 -0.19617 0.19057 0.17280 D28 D52 D40 D3 D53 1 0.15299 -0.14273 0.14021 -0.13994 -0.13788 RFO step: Lambda0=5.905956957D-06 Lambda=-1.42763743D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04728702 RMS(Int)= 0.00076578 Iteration 2 RMS(Cart)= 0.00099927 RMS(Int)= 0.00023291 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87135 -0.00001 0.00000 -0.00084 -0.00081 2.87055 R2 2.94534 -0.00008 0.00000 -0.00037 -0.00022 2.94512 R3 2.04958 0.00003 0.00000 0.00046 0.00046 2.05004 R4 2.03882 -0.00021 0.00000 0.00034 0.00034 2.03916 R5 4.25427 -0.00042 0.00000 0.01180 0.01174 4.26601 R6 2.02980 -0.00002 0.00000 -0.00032 -0.00032 2.02949 R7 2.59236 -0.00064 0.00000 -0.00404 -0.00401 2.58835 R8 2.86929 -0.00016 0.00000 0.00243 0.00251 2.87180 R9 4.27948 -0.00080 0.00000 -0.02625 -0.02629 4.25320 R10 2.02973 -0.00008 0.00000 -0.00006 -0.00006 2.02968 R11 2.59099 -0.00068 0.00000 -0.00517 -0.00518 2.58581 R12 2.05006 0.00003 0.00000 -0.00013 -0.00013 2.04994 R13 2.03948 0.00001 0.00000 -0.00090 -0.00090 2.03857 R14 2.00975 -0.00006 0.00000 -0.00026 -0.00026 2.00949 R15 2.59554 0.00047 0.00000 -0.00106 -0.00126 2.59428 R16 2.80002 -0.00033 0.00000 -0.00036 -0.00037 2.79965 R17 2.00882 0.00024 0.00000 0.00104 0.00104 2.00986 R18 2.80070 -0.00020 0.00000 -0.00132 -0.00133 2.79937 R19 2.02796 -0.00009 0.00000 -0.00019 -0.00019 2.02777 R20 2.64204 -0.00099 0.00000 -0.00112 -0.00110 2.64094 R21 2.02779 0.00001 0.00000 0.00004 0.00004 2.02783 R22 2.25082 0.00016 0.00000 0.00044 0.00044 2.25125 R23 2.63488 0.00044 0.00000 0.00206 0.00208 2.63696 R24 2.25095 0.00006 0.00000 0.00002 0.00002 2.25097 R25 2.63932 -0.00025 0.00000 -0.00265 -0.00263 2.63669 A1 1.96456 -0.00004 0.00000 -0.00040 -0.00086 1.96370 A2 1.85100 0.00002 0.00000 -0.00185 -0.00171 1.84929 A3 1.94568 -0.00004 0.00000 -0.00149 -0.00134 1.94434 A4 1.89374 0.00007 0.00000 0.00114 0.00135 1.89509 A5 1.94617 0.00011 0.00000 0.00485 0.00491 1.95109 A6 1.85604 -0.00013 0.00000 -0.00268 -0.00276 1.85327 A7 1.72213 0.00029 0.00000 -0.00170 -0.00203 1.72010 A8 2.02117 0.00006 0.00000 0.00493 0.00506 2.02623 A9 2.09148 -0.00031 0.00000 -0.00627 -0.00632 2.08517 A10 1.71481 -0.00008 0.00000 -0.00073 -0.00039 1.71442 A11 1.64188 -0.00010 0.00000 0.00533 0.00520 1.64709 A12 2.09464 0.00021 0.00000 0.00002 -0.00002 2.09463 A13 1.71661 0.00025 0.00000 0.00786 0.00753 1.72414 A14 2.02256 0.00014 0.00000 -0.00062 -0.00052 2.02204 A15 2.08689 -0.00022 0.00000 0.00150 0.00146 2.08835 A16 1.71949 -0.00014 0.00000 -0.00129 -0.00097 1.71852 A17 1.64910 -0.00011 0.00000 -0.00890 -0.00901 1.64009 A18 2.09511 0.00008 0.00000 0.00023 0.00020 2.09530 A19 1.96449 -0.00008 0.00000 0.00157 0.00118 1.96566 A20 1.89402 0.00007 0.00000 -0.00108 -0.00085 1.89317 A21 1.95112 -0.00002 0.00000 -0.00155 -0.00154 1.94958 A22 1.84958 -0.00002 0.00000 -0.00147 -0.00138 1.84820 A23 1.94192 0.00006 0.00000 0.00381 0.00396 1.94588 A24 1.85581 -0.00002 0.00000 -0.00163 -0.00169 1.85412 A25 1.59057 0.00015 0.00000 -0.02045 -0.02010 1.57046 A26 1.87538 -0.00027 0.00000 -0.00230 -0.00329 1.87209 A27 1.67295 0.00024 0.00000 0.01975 0.02028 1.69323 A28 2.20682 0.00005 0.00000 0.00291 0.00303 2.20985 A29 2.08626 0.00020 0.00000 0.00444 0.00447 2.09073 A30 1.88839 -0.00029 0.00000 -0.00398 -0.00409 1.88430 A31 1.87316 0.00014 0.00000 0.00612 0.00514 1.87830 A32 1.57195 -0.00009 0.00000 0.02008 0.02037 1.59232 A33 1.70140 -0.00033 0.00000 -0.02435 -0.02391 1.67749 A34 2.20484 0.00006 0.00000 0.00284 0.00285 2.20769 A35 1.88134 0.00036 0.00000 0.00501 0.00498 1.88633 A36 2.09417 -0.00031 0.00000 -0.01125 -0.01120 2.08297 A37 2.09694 -0.00003 0.00000 -0.00040 -0.00034 2.09660 A38 2.07526 0.00026 0.00000 0.00084 0.00067 2.07593 A39 2.08608 -0.00026 0.00000 -0.00265 -0.00262 2.08346 A40 2.07563 0.00026 0.00000 0.00229 0.00218 2.07781 A41 2.09631 -0.00024 0.00000 -0.00178 -0.00171 2.09459 A42 2.08490 -0.00004 0.00000 -0.00067 -0.00066 2.08425 A43 2.28696 0.00021 0.00000 0.00124 0.00129 2.28825 A44 1.86054 -0.00003 0.00000 0.00178 0.00168 1.86222 A45 2.13557 -0.00019 0.00000 -0.00310 -0.00307 2.13251 A46 2.28829 0.00017 0.00000 0.00025 0.00031 2.28861 A47 1.86370 -0.00028 0.00000 -0.00300 -0.00312 1.86059 A48 2.13092 0.00011 0.00000 0.00273 0.00278 2.13370 A49 1.92350 0.00023 0.00000 0.00079 0.00077 1.92428 D1 -1.19019 0.00008 0.00000 0.03200 0.03236 -1.15783 D2 -2.99820 0.00000 0.00000 0.03240 0.03252 -2.96568 D3 0.55172 0.00006 0.00000 0.03566 0.03566 0.58738 D4 3.02477 0.00000 0.00000 0.03200 0.03227 3.05704 D5 1.21676 -0.00008 0.00000 0.03240 0.03242 1.24919 D6 -1.51651 -0.00002 0.00000 0.03566 0.03557 -1.48093 D7 1.01181 0.00016 0.00000 0.03700 0.03719 1.04900 D8 -0.79620 0.00008 0.00000 0.03739 0.03735 -0.75885 D9 2.75372 0.00014 0.00000 0.04065 0.04050 2.79421 D10 0.03017 -0.00008 0.00000 -0.04906 -0.04908 -0.01891 D11 -2.01119 -0.00006 0.00000 -0.04749 -0.04753 -2.05873 D12 2.23078 -0.00007 0.00000 -0.04394 -0.04406 2.18672 D13 2.07316 -0.00004 0.00000 -0.05085 -0.05084 2.02232 D14 0.03179 -0.00001 0.00000 -0.04928 -0.04929 -0.01750 D15 -2.00943 -0.00003 0.00000 -0.04573 -0.04581 -2.05524 D16 -2.17156 -0.00008 0.00000 -0.05064 -0.05055 -2.22210 D17 2.07026 -0.00006 0.00000 -0.04907 -0.04900 2.02126 D18 0.02904 -0.00008 0.00000 -0.04552 -0.04552 -0.01648 D19 -2.96495 -0.00002 0.00000 0.05227 0.05220 -2.91275 D20 1.06717 -0.00007 0.00000 0.05835 0.05802 1.12519 D21 -0.87327 0.00021 0.00000 0.05571 0.05553 -0.81775 D22 -0.90819 0.00009 0.00000 0.05680 0.05687 -0.85133 D23 3.12393 0.00004 0.00000 0.06288 0.06269 -3.09657 D24 1.18348 0.00032 0.00000 0.06024 0.06019 1.24368 D25 1.20601 0.00027 0.00000 0.05783 0.05790 1.26391 D26 -1.04505 0.00022 0.00000 0.06391 0.06372 -0.98134 D27 -2.98550 0.00051 0.00000 0.06127 0.06122 -2.92428 D28 -0.60965 -0.00010 0.00000 0.00025 0.00024 -0.60942 D29 2.77775 -0.00002 0.00000 0.00105 0.00121 2.77896 D30 1.17790 0.00012 0.00000 0.00022 -0.00028 1.17761 D31 -1.71788 0.00020 0.00000 0.00102 0.00068 -1.71720 D32 2.95751 0.00000 0.00000 0.00259 0.00241 2.95992 D33 0.06173 0.00008 0.00000 0.00339 0.00338 0.06511 D34 1.15032 -0.00001 0.00000 0.02818 0.02781 1.17813 D35 -3.06523 0.00002 0.00000 0.02682 0.02655 -3.03868 D36 -1.05523 0.00002 0.00000 0.02596 0.02575 -1.02948 D37 2.96110 0.00000 0.00000 0.03075 0.03060 2.99170 D38 -1.25445 0.00003 0.00000 0.02938 0.02935 -1.22510 D39 0.75555 0.00003 0.00000 0.02853 0.02854 0.78409 D40 -0.59559 0.00003 0.00000 0.03355 0.03350 -0.56209 D41 1.47204 0.00006 0.00000 0.03218 0.03225 1.50429 D42 -2.80114 0.00006 0.00000 0.03132 0.03144 -2.76970 D43 -1.13256 -0.00002 0.00000 0.06068 0.06097 -1.07159 D44 2.90991 -0.00008 0.00000 0.04809 0.04810 2.95802 D45 0.81061 0.00028 0.00000 0.05830 0.05844 0.86905 D46 3.09263 -0.00019 0.00000 0.05970 0.05987 -3.13068 D47 0.85192 -0.00025 0.00000 0.04711 0.04701 0.89892 D48 -1.24739 0.00011 0.00000 0.05732 0.05734 -1.19005 D49 0.97555 -0.00022 0.00000 0.06169 0.06182 1.03737 D50 -1.26516 -0.00028 0.00000 0.04910 0.04895 -1.21621 D51 2.91872 0.00007 0.00000 0.05931 0.05929 2.97801 D52 -2.77109 -0.00003 0.00000 -0.00709 -0.00726 -2.77834 D53 0.60948 0.00017 0.00000 0.00367 0.00367 0.61315 D54 1.72760 -0.00021 0.00000 -0.01125 -0.01096 1.71664 D55 -1.17502 -0.00001 0.00000 -0.00049 -0.00003 -1.17505 D56 -0.06197 0.00000 0.00000 -0.00436 -0.00439 -0.06636 D57 -2.96459 0.00020 0.00000 0.00640 0.00654 -2.95805 D58 0.03913 0.00000 0.00000 -0.06965 -0.06975 -0.03062 D59 1.84289 0.00003 0.00000 -0.03633 -0.03658 1.80632 D60 -1.77752 0.00018 0.00000 -0.04680 -0.04694 -1.82447 D61 -1.79250 0.00000 0.00000 -0.04165 -0.04149 -1.83399 D62 0.01126 0.00003 0.00000 -0.00833 -0.00831 0.00295 D63 2.67403 0.00018 0.00000 -0.01879 -0.01868 2.65535 D64 1.82750 0.00004 0.00000 -0.04996 -0.04992 1.77758 D65 -2.65192 0.00007 0.00000 -0.01663 -0.01674 -2.66867 D66 0.01085 0.00022 0.00000 -0.02710 -0.02711 -0.01626 D67 -1.27219 -0.00012 0.00000 0.03410 0.03344 -1.23875 D68 1.85315 -0.00046 0.00000 0.02803 0.02723 1.88038 D69 0.37961 0.00022 0.00000 0.02246 0.02255 0.40216 D70 -2.77824 -0.00012 0.00000 0.01638 0.01634 -2.76190 D71 3.08152 0.00015 0.00000 0.02982 0.03006 3.11158 D72 -0.07633 -0.00019 0.00000 0.02374 0.02385 -0.05248 D73 1.23822 0.00001 0.00000 0.02201 0.02270 1.26092 D74 -1.87810 -0.00026 0.00000 0.02269 0.02350 -1.85460 D75 -3.10849 0.00012 0.00000 0.02037 0.02013 -3.08836 D76 0.05837 -0.00015 0.00000 0.02105 0.02094 0.07930 D77 -0.40979 0.00036 0.00000 0.01488 0.01477 -0.39502 D78 2.75707 0.00009 0.00000 0.01556 0.01557 2.77264 D79 0.01112 -0.00004 0.00000 -0.02052 -0.02053 -0.00941 D80 2.90853 -0.00014 0.00000 -0.02148 -0.02165 2.88688 D81 -2.89301 0.00013 0.00000 -0.01014 -0.01000 -2.90301 D82 0.00440 0.00002 0.00000 -0.01109 -0.01112 -0.00672 D83 0.11519 0.00013 0.00000 -0.01000 -0.01027 0.10492 D84 -3.04092 -0.00017 0.00000 -0.01538 -0.01575 -3.05667 D85 -0.10898 0.00003 0.00000 -0.00580 -0.00553 -0.11451 D86 3.05508 -0.00022 0.00000 -0.00517 -0.00478 3.05030 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.195070 0.001800 NO RMS Displacement 0.047283 0.001200 NO Predicted change in Energy=-7.694763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965777 0.841057 1.495078 2 6 0 -1.417851 1.401834 0.157691 3 6 0 -1.456491 -1.322117 0.214282 4 6 0 -0.973674 -0.717179 1.522107 5 1 0 -1.679943 1.203098 2.227030 6 1 0 -1.678728 -1.044213 2.278872 7 6 0 0.300987 0.671931 -1.110781 8 1 0 -0.009541 1.313367 -1.900023 9 6 0 0.257258 -0.700196 -1.105531 10 1 0 -0.091883 -1.324914 -1.892304 11 1 0 -1.348378 -2.386777 0.122568 12 1 0 -1.276431 2.456936 0.015761 13 6 0 -2.394794 -0.661860 -0.531396 14 1 0 -2.982474 -1.195920 -1.253097 15 6 0 -2.371403 0.735065 -0.564961 16 6 0 1.390428 1.097812 -0.201591 17 6 0 1.331338 -1.190937 -0.211123 18 8 0 1.799942 2.181435 0.076408 19 8 0 1.687561 -2.296709 0.052009 20 8 0 1.913463 -0.063311 0.368868 21 1 0 -2.936265 1.253795 -1.315527 22 1 0 -0.007174 1.241861 1.786355 23 1 0 -0.014035 -1.116000 1.811540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519027 0.000000 3 C 2.561359 2.724812 0.000000 4 C 1.558491 2.559129 1.519693 0.000000 5 H 1.084832 2.095317 3.236942 2.164070 0.000000 6 H 2.162609 3.248171 2.095030 1.084780 2.247910 7 C 2.902377 2.257473 2.969974 3.238284 3.917551 8 H 3.558676 2.495065 3.675558 4.094343 4.453647 9 C 3.261049 2.969890 2.250694 2.901716 4.298981 10 H 4.114545 3.660031 2.509953 3.578421 5.087405 11 H 3.528326 3.789411 1.074059 2.210582 4.174435 12 H 2.212679 1.073957 3.788545 3.526436 2.573838 13 C 2.899559 2.384972 1.368352 2.497902 3.405582 14 H 3.970996 3.344652 2.120790 3.459223 4.423026 15 C 2.496152 1.369696 2.382494 2.901467 2.914169 16 C 2.914843 2.847444 3.759514 3.443008 3.916180 17 C 3.509538 3.796909 2.823148 2.922603 4.554537 18 O 3.385032 3.311884 4.785211 4.264382 4.206176 19 O 4.355253 4.830525 3.295637 3.426116 5.321603 20 O 3.221219 3.645394 3.600704 3.176957 4.239001 21 H 3.457264 2.120817 3.341462 3.973496 3.759072 22 H 1.079077 2.160590 3.338549 2.200406 1.730276 23 H 2.199099 3.323462 2.162035 1.078766 2.885498 6 7 8 9 10 6 H 0.000000 7 C 4.284177 0.000000 8 H 5.080112 1.063377 0.000000 9 C 3.914150 1.372834 2.181018 0.000000 10 H 4.471642 2.180027 2.639578 1.063571 0.000000 11 H 2.561496 3.687445 4.424300 2.632651 2.601161 12 H 4.188265 2.635069 2.565733 3.684696 4.398438 13 C 2.925158 3.062992 3.385867 2.713758 2.755923 14 H 3.767967 3.780243 3.943775 3.280759 2.963231 15 C 3.425349 2.728291 2.774025 3.043361 3.346874 16 C 4.490066 1.481513 2.211571 2.309548 3.305353 17 C 3.909233 2.311122 3.304827 1.481364 2.206780 18 O 5.230373 2.436163 2.816745 3.475724 4.444021 19 O 4.226058 3.476707 4.441085 2.436087 2.809120 20 O 4.184987 2.308684 3.277355 2.307052 3.275050 21 H 4.447690 3.295495 2.985112 3.749769 3.882386 22 H 2.874509 2.968700 3.687072 3.493496 4.486429 23 H 1.730536 3.440333 4.435938 2.959019 3.710547 11 12 13 14 15 11 H 0.000000 12 H 4.845425 0.000000 13 C 2.120848 3.358125 0.000000 14 H 2.445580 4.226576 1.073052 0.000000 15 C 3.356363 2.121566 1.397523 2.139075 0.000000 16 C 4.443929 3.001099 4.187257 5.048677 3.796708 17 C 2.953348 4.489868 3.777109 4.437872 4.188672 18 O 5.548209 3.089280 5.103877 6.003800 4.461330 19 O 3.038094 5.602117 4.436070 4.972349 5.103674 20 O 4.012327 4.080656 4.441825 5.280508 4.457523 21 H 4.224129 2.444365 2.139576 2.450947 1.073079 22 H 4.211180 2.494479 3.833647 4.902393 3.372701 23 H 2.499595 4.193368 3.370995 4.267319 3.825099 16 17 18 19 20 16 C 0.000000 17 C 2.289532 0.000000 18 O 1.191312 3.416893 0.000000 19 O 3.416925 1.191162 4.479621 0.000000 20 O 1.395420 1.395277 2.266563 2.267046 0.000000 21 H 4.470509 5.040720 5.022913 5.987988 5.300171 22 H 2.434332 3.420531 2.659396 4.289704 2.720586 23 H 3.305477 2.430392 4.144186 2.717619 2.627680 21 22 23 21 H 0.000000 22 H 4.266309 0.000000 23 H 4.892229 2.358005 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 -0.971340 0.815004 1.420482 2 6 0 -1.408311 1.345214 0.065720 3 6 0 -1.333430 -1.377370 0.146533 4 6 0 -0.914162 -0.741891 1.461769 5 1 0 -1.720783 1.152283 2.128605 6 1 0 -1.626101 -1.092453 2.201361 7 6 0 0.375366 0.678768 -1.146933 8 1 0 0.060688 1.300017 -1.950550 9 6 0 0.389517 -0.693890 -1.130156 10 1 0 0.089701 -1.339232 -1.920617 11 1 0 -1.177856 -2.437183 0.067810 12 1 0 -1.307599 2.404189 -0.081973 13 6 0 -2.277106 -0.763645 -0.631417 14 1 0 -2.820839 -1.328025 -1.364404 15 6 0 -2.311806 0.632694 -0.677300 16 6 0 1.419421 1.157912 -0.211384 17 6 0 1.457381 -1.131283 -0.201290 18 8 0 1.774678 2.260175 0.067962 19 8 0 1.852342 -2.218751 0.082056 20 8 0 1.974536 0.024722 0.384373 21 1 0 -2.876407 1.120855 -1.448289 22 1 0 -0.039239 1.258529 1.734935 23 1 0 0.052809 -1.097212 1.781845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028582 0.9017649 0.6867887 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4976004760 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 0.019805 0.000242 -0.020613 Ang= 3.28 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603552866 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0019 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 -0.000231452 0.000336493 -0.000028567 2 6 0.001307151 -0.000101620 0.000327548 3 6 0.002497788 -0.001013040 0.001253363 4 6 -0.000473295 -0.000195040 0.000137270 5 1 -0.000076813 -0.000143347 0.000042014 6 1 0.000075895 -0.000018863 0.000057778 7 6 -0.001130471 0.001354425 0.000547519 8 1 0.000240898 -0.000055747 -0.000086626 9 6 0.000796650 -0.002400424 -0.000780193 10 1 -0.000369667 0.000140825 0.000071819 11 1 0.000159997 0.000031380 -0.000113550 12 1 0.000034814 -0.000021127 0.000170644 13 6 -0.001903503 0.002525315 -0.001476443 14 1 0.000047680 -0.000050539 -0.000102912 15 6 -0.001167353 -0.000693003 -0.000288556 16 6 -0.000015009 0.000051635 0.000009182 17 6 -0.000393793 0.000351281 0.000811891 18 8 0.000142856 -0.000099937 -0.000225115 19 8 0.000194649 0.000062165 -0.000291731 20 8 0.000108506 -0.000003135 0.000427713 21 1 -0.000203823 -0.000121639 -0.000037368 22 1 0.000163451 -0.000015956 -0.000286112 23 1 0.000194844 0.000079898 -0.000139567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525315 RMS 0.000737823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002881766 RMS 0.000308760 Search for a saddle point. Step number 32 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 22 23 27 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04243 0.00087 0.00353 0.00935 0.01206 Eigenvalues --- 0.01633 0.01806 0.02102 0.02346 0.02825 Eigenvalues --- 0.02988 0.03409 0.03801 0.04203 0.04331 Eigenvalues --- 0.04569 0.04709 0.04775 0.04907 0.04956 Eigenvalues --- 0.05531 0.05715 0.06450 0.06654 0.07749 Eigenvalues --- 0.08119 0.08349 0.09309 0.09796 0.10846 Eigenvalues --- 0.12045 0.12516 0.12605 0.13539 0.15356 Eigenvalues --- 0.17529 0.17863 0.21406 0.22476 0.24125 Eigenvalues --- 0.24538 0.25304 0.25728 0.26728 0.31556 Eigenvalues --- 0.33343 0.33962 0.36955 0.37532 0.37653 Eigenvalues --- 0.37970 0.38156 0.38212 0.38349 0.38487 Eigenvalues --- 0.38506 0.40039 0.40245 0.41881 0.44363 Eigenvalues --- 0.63550 1.03413 1.04852 Eigenvectors required to have negative eigenvalues: R5 R9 D77 D65 D78 1 0.54959 0.45536 0.19202 -0.19090 0.17155 D28 D52 D3 D53 D40 1 0.15062 -0.14519 -0.14108 -0.14021 0.13924 RFO step: Lambda0=2.699060688D-05 Lambda=-9.55639880D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01846511 RMS(Int)= 0.00012097 Iteration 2 RMS(Cart)= 0.00015484 RMS(Int)= 0.00003881 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87055 -0.00022 0.00000 -0.00002 -0.00001 2.87053 R2 2.94512 0.00005 0.00000 0.00041 0.00043 2.94555 R3 2.05004 0.00003 0.00000 -0.00013 -0.00013 2.04990 R4 2.03916 0.00006 0.00000 -0.00024 -0.00024 2.03892 R5 4.26601 -0.00018 0.00000 0.00256 0.00256 4.26856 R6 2.02949 -0.00004 0.00000 0.00005 0.00005 2.02954 R7 2.58835 0.00119 0.00000 0.00075 0.00075 2.58910 R8 2.87180 -0.00015 0.00000 -0.00179 -0.00177 2.87004 R9 4.25320 -0.00060 0.00000 0.01844 0.01843 4.27163 R10 2.02968 -0.00001 0.00000 -0.00009 -0.00009 2.02958 R11 2.58581 0.00288 0.00000 0.00342 0.00341 2.58922 R12 2.04994 0.00000 0.00000 0.00005 0.00005 2.04999 R13 2.03857 0.00011 0.00000 0.00036 0.00036 2.03893 R14 2.00949 -0.00004 0.00000 0.00005 0.00005 2.00954 R15 2.59428 0.00113 0.00000 0.00150 0.00147 2.59575 R16 2.79965 0.00011 0.00000 0.00028 0.00027 2.79993 R17 2.00986 -0.00001 0.00000 -0.00058 -0.00058 2.00928 R18 2.79937 0.00016 0.00000 0.00016 0.00016 2.79954 R19 2.02777 0.00007 0.00000 0.00013 0.00013 2.02790 R20 2.64094 -0.00081 0.00000 0.00008 0.00007 2.64101 R21 2.02783 0.00007 0.00000 0.00009 0.00009 2.02791 R22 2.25125 -0.00009 0.00000 -0.00022 -0.00022 2.25103 R23 2.63696 0.00019 0.00000 -0.00035 -0.00035 2.63661 R24 2.25097 -0.00006 0.00000 -0.00002 -0.00002 2.25095 R25 2.63669 0.00017 0.00000 0.00100 0.00101 2.63770 A1 1.96370 0.00026 0.00000 0.00138 0.00132 1.96502 A2 1.84929 -0.00003 0.00000 0.00057 0.00059 1.84988 A3 1.94434 -0.00017 0.00000 -0.00015 -0.00013 1.94421 A4 1.89509 -0.00009 0.00000 -0.00095 -0.00092 1.89417 A5 1.95109 -0.00011 0.00000 -0.00236 -0.00236 1.94873 A6 1.85327 0.00014 0.00000 0.00168 0.00167 1.85495 A7 1.72010 -0.00036 0.00000 0.00139 0.00134 1.72144 A8 2.02623 -0.00008 0.00000 -0.00223 -0.00221 2.02402 A9 2.08517 0.00018 0.00000 0.00224 0.00224 2.08741 A10 1.71442 0.00009 0.00000 0.00023 0.00029 1.71471 A11 1.64709 0.00036 0.00000 -0.00288 -0.00290 1.64418 A12 2.09463 -0.00014 0.00000 0.00057 0.00056 2.09519 A13 1.72414 -0.00004 0.00000 -0.00407 -0.00413 1.72001 A14 2.02204 0.00005 0.00000 0.00160 0.00160 2.02365 A15 2.08835 -0.00022 0.00000 -0.00001 -0.00001 2.08834 A16 1.71852 -0.00023 0.00000 -0.00191 -0.00185 1.71667 A17 1.64009 0.00026 0.00000 0.00325 0.00323 1.64332 A18 2.09530 0.00018 0.00000 -0.00053 -0.00053 2.09477 A19 1.96566 -0.00002 0.00000 -0.00058 -0.00061 1.96505 A20 1.89317 -0.00004 0.00000 0.00078 0.00081 1.89398 A21 1.94958 0.00001 0.00000 -0.00048 -0.00049 1.94908 A22 1.84820 0.00017 0.00000 0.00164 0.00165 1.84985 A23 1.94588 -0.00013 0.00000 -0.00153 -0.00152 1.94437 A24 1.85412 0.00003 0.00000 0.00043 0.00043 1.85455 A25 1.57046 0.00001 0.00000 0.00798 0.00801 1.57848 A26 1.87209 0.00016 0.00000 0.00283 0.00266 1.87476 A27 1.69323 0.00004 0.00000 -0.01056 -0.01045 1.68277 A28 2.20985 0.00006 0.00000 0.00018 0.00020 2.21005 A29 2.09073 0.00003 0.00000 -0.00246 -0.00245 2.08828 A30 1.88430 -0.00018 0.00000 0.00124 0.00121 1.88551 A31 1.87830 -0.00025 0.00000 -0.00371 -0.00386 1.87444 A32 1.59232 0.00015 0.00000 -0.01110 -0.01103 1.58129 A33 1.67749 -0.00009 0.00000 0.00706 0.00712 1.68461 A34 2.20769 -0.00004 0.00000 0.00165 0.00161 2.20930 A35 1.88633 -0.00017 0.00000 -0.00200 -0.00201 1.88432 A36 2.08297 0.00031 0.00000 0.00519 0.00519 2.08816 A37 2.09660 0.00003 0.00000 -0.00078 -0.00076 2.09584 A38 2.07593 -0.00011 0.00000 0.00081 0.00078 2.07671 A39 2.08346 0.00008 0.00000 0.00050 0.00051 2.08397 A40 2.07781 -0.00017 0.00000 -0.00106 -0.00107 2.07674 A41 2.09459 0.00028 0.00000 0.00139 0.00140 2.09599 A42 2.08425 -0.00013 0.00000 -0.00036 -0.00036 2.08389 A43 2.28825 -0.00010 0.00000 -0.00031 -0.00030 2.28795 A44 1.86222 0.00019 0.00000 -0.00056 -0.00059 1.86163 A45 2.13251 -0.00010 0.00000 0.00092 0.00094 2.13344 A46 2.28861 -0.00011 0.00000 -0.00032 -0.00032 2.28829 A47 1.86059 0.00017 0.00000 0.00151 0.00149 1.86207 A48 2.13370 -0.00006 0.00000 -0.00107 -0.00106 2.13264 A49 1.92428 -0.00002 0.00000 -0.00082 -0.00083 1.92345 D1 -1.15783 -0.00004 0.00000 -0.00965 -0.00959 -1.16742 D2 -2.96568 0.00007 0.00000 -0.01006 -0.01004 -2.97572 D3 0.58738 0.00020 0.00000 -0.01163 -0.01163 0.57575 D4 3.05704 -0.00005 0.00000 -0.00960 -0.00956 3.04748 D5 1.24919 0.00006 0.00000 -0.01002 -0.01002 1.23917 D6 -1.48093 0.00020 0.00000 -0.01159 -0.01161 -1.49254 D7 1.04900 -0.00012 0.00000 -0.01184 -0.01181 1.03719 D8 -0.75885 -0.00001 0.00000 -0.01226 -0.01227 -0.77112 D9 2.79421 0.00013 0.00000 -0.01383 -0.01386 2.78036 D10 -0.01891 0.00013 0.00000 0.01472 0.01472 -0.00419 D11 -2.05873 -0.00004 0.00000 0.01254 0.01253 -2.04620 D12 2.18672 -0.00005 0.00000 0.01181 0.01179 2.19851 D13 2.02232 0.00019 0.00000 0.01563 0.01563 2.03795 D14 -0.01750 0.00001 0.00000 0.01344 0.01344 -0.00406 D15 -2.05524 0.00000 0.00000 0.01271 0.01270 -2.04253 D16 -2.22210 0.00024 0.00000 0.01573 0.01575 -2.20636 D17 2.02126 0.00007 0.00000 0.01355 0.01355 2.03482 D18 -0.01648 0.00006 0.00000 0.01282 0.01282 -0.00366 D19 -2.91275 0.00007 0.00000 -0.02035 -0.02036 -2.93311 D20 1.12519 -0.00004 0.00000 -0.02442 -0.02449 1.10070 D21 -0.81775 0.00010 0.00000 -0.02245 -0.02247 -0.84022 D22 -0.85133 -0.00008 0.00000 -0.02227 -0.02226 -0.87358 D23 -3.09657 -0.00019 0.00000 -0.02634 -0.02639 -3.12295 D24 1.24368 -0.00005 0.00000 -0.02437 -0.02437 1.21931 D25 1.26391 -0.00013 0.00000 -0.02226 -0.02225 1.24165 D26 -0.98134 -0.00024 0.00000 -0.02633 -0.02638 -1.00772 D27 -2.92428 -0.00010 0.00000 -0.02436 -0.02437 -2.94865 D28 -0.60942 -0.00010 0.00000 0.00048 0.00047 -0.60894 D29 2.77896 -0.00002 0.00000 0.00068 0.00070 2.77966 D30 1.17761 -0.00027 0.00000 0.00084 0.00076 1.17837 D31 -1.71720 -0.00019 0.00000 0.00104 0.00099 -1.71621 D32 2.95992 0.00002 0.00000 -0.00051 -0.00055 2.95937 D33 0.06511 0.00010 0.00000 -0.00032 -0.00032 0.06479 D34 1.17813 0.00018 0.00000 -0.00629 -0.00636 1.17177 D35 -3.03868 0.00023 0.00000 -0.00463 -0.00467 -3.04335 D36 -1.02948 0.00030 0.00000 -0.00395 -0.00399 -1.03347 D37 2.99170 -0.00009 0.00000 -0.01022 -0.01025 2.98145 D38 -1.22510 -0.00004 0.00000 -0.00856 -0.00856 -1.23367 D39 0.78409 0.00002 0.00000 -0.00788 -0.00788 0.77622 D40 -0.56209 -0.00004 0.00000 -0.00767 -0.00767 -0.56976 D41 1.50429 0.00001 0.00000 -0.00600 -0.00599 1.49831 D42 -2.76970 0.00008 0.00000 -0.00532 -0.00530 -2.77499 D43 -1.07159 0.00001 0.00000 -0.02581 -0.02576 -1.09734 D44 2.95802 0.00006 0.00000 -0.02180 -0.02181 2.93620 D45 0.86905 -0.00027 0.00000 -0.02614 -0.02613 0.84292 D46 -3.13068 0.00003 0.00000 -0.02597 -0.02594 3.12657 D47 0.89892 0.00008 0.00000 -0.02196 -0.02199 0.87693 D48 -1.19005 -0.00025 0.00000 -0.02631 -0.02631 -1.21636 D49 1.03737 -0.00017 0.00000 -0.02581 -0.02577 1.01160 D50 -1.21621 -0.00012 0.00000 -0.02180 -0.02183 -1.23804 D51 2.97801 -0.00045 0.00000 -0.02614 -0.02615 2.95186 D52 -2.77834 -0.00002 0.00000 -0.00161 -0.00164 -2.77998 D53 0.61315 -0.00002 0.00000 -0.00412 -0.00411 0.60904 D54 1.71664 -0.00008 0.00000 0.00120 0.00125 1.71789 D55 -1.17505 -0.00008 0.00000 -0.00131 -0.00123 -1.17628 D56 -0.06636 0.00001 0.00000 0.00156 0.00156 -0.06480 D57 -2.95805 0.00000 0.00000 -0.00095 -0.00092 -2.95897 D58 -0.03062 -0.00007 0.00000 0.02835 0.02832 -0.00231 D59 1.80632 -0.00010 0.00000 0.01105 0.01099 1.81731 D60 -1.82447 0.00021 0.00000 0.02272 0.02268 -1.80179 D61 -1.83399 -0.00025 0.00000 0.01519 0.01521 -1.81878 D62 0.00295 -0.00028 0.00000 -0.00211 -0.00211 0.00084 D63 2.65535 0.00002 0.00000 0.00956 0.00957 2.66493 D64 1.77758 -0.00003 0.00000 0.01813 0.01813 1.79571 D65 -2.66867 -0.00006 0.00000 0.00083 0.00081 -2.66786 D66 -0.01626 0.00024 0.00000 0.01250 0.01250 -0.00377 D67 -1.23875 -0.00009 0.00000 -0.01789 -0.01799 -1.25674 D68 1.88038 -0.00007 0.00000 -0.01508 -0.01521 1.86517 D69 0.40216 -0.00004 0.00000 -0.01515 -0.01514 0.38702 D70 -2.76190 -0.00003 0.00000 -0.01235 -0.01235 -2.77425 D71 3.11158 -0.00023 0.00000 -0.01711 -0.01708 3.09450 D72 -0.05248 -0.00022 0.00000 -0.01431 -0.01429 -0.06677 D73 1.26092 0.00034 0.00000 0.00080 0.00091 1.26184 D74 -1.85460 0.00017 0.00000 -0.00458 -0.00445 -1.85905 D75 -3.08836 -0.00001 0.00000 -0.00093 -0.00097 -3.08933 D76 0.07930 -0.00018 0.00000 -0.00631 -0.00633 0.07297 D77 -0.39502 0.00017 0.00000 0.00880 0.00878 -0.38624 D78 2.77264 0.00000 0.00000 0.00341 0.00342 2.77606 D79 -0.00941 0.00006 0.00000 0.00795 0.00795 -0.00146 D80 2.88688 0.00004 0.00000 0.00801 0.00797 2.89485 D81 -2.90301 0.00006 0.00000 0.00565 0.00568 -2.89734 D82 -0.00672 0.00004 0.00000 0.00570 0.00570 -0.00102 D83 0.10492 0.00011 0.00000 0.01030 0.01025 0.11518 D84 -3.05667 0.00012 0.00000 0.01278 0.01272 -3.04395 D85 -0.11451 0.00003 0.00000 -0.00301 -0.00296 -0.11747 D86 3.05030 -0.00011 0.00000 -0.00781 -0.00775 3.04255 Item Value Threshold Converged? Maximum Force 0.002882 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.081804 0.001800 NO RMS Displacement 0.018467 0.001200 NO Predicted change in Energy=-3.516102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955616 0.826823 1.496668 2 6 0 -1.410644 1.398827 0.165059 3 6 0 -1.468756 -1.325747 0.209021 4 6 0 -0.985736 -0.731424 1.520546 5 1 0 -1.657747 1.196531 2.236287 6 1 0 -1.698229 -1.050734 2.273672 7 6 0 0.296972 0.666758 -1.119626 8 1 0 -0.020523 1.296986 -1.915133 9 6 0 0.266887 -0.706385 -1.100007 10 1 0 -0.077868 -1.343868 -1.878015 11 1 0 -1.367021 -2.390313 0.109805 12 1 0 -1.262592 2.454119 0.031331 13 6 0 -2.400763 -0.653649 -0.537286 14 1 0 -2.988865 -1.179990 -1.264394 15 6 0 -2.370386 0.743388 -0.560515 16 6 0 1.385239 1.114575 -0.219380 17 6 0 1.338776 -1.173929 -0.190528 18 8 0 1.793698 2.204691 0.033120 19 8 0 1.704584 -2.272427 0.089351 20 8 0 1.909885 -0.033127 0.375773 21 1 0 -2.934865 1.270234 -1.305762 22 1 0 0.012148 1.210710 1.779861 23 1 0 -0.032444 -1.143990 1.812391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519020 0.000000 3 C 2.560254 2.725548 0.000000 4 C 1.558720 2.560441 1.518758 0.000000 5 H 1.084762 2.095703 3.241514 2.163537 0.000000 6 H 2.163430 3.244889 2.095488 1.084806 2.247941 7 C 2.905098 2.258826 2.975428 3.251271 3.919661 8 H 3.568731 2.503998 3.672620 4.104872 4.463730 9 C 3.253915 2.974293 2.260447 2.904650 4.296064 10 H 4.107411 3.670534 2.508110 3.570649 5.086957 11 H 3.527408 3.789794 1.074009 2.210766 4.179941 12 H 2.211230 1.073986 3.789652 3.527335 2.568950 13 C 2.901244 2.384592 1.370156 2.498605 3.415838 14 H 3.973016 3.344310 2.122011 3.459716 4.435594 15 C 2.498106 1.370095 2.384627 2.902265 2.921523 16 C 2.916714 2.836468 3.779415 3.472258 3.911110 17 C 3.480499 3.782172 2.839880 2.920092 4.526330 18 O 3.405763 3.306756 4.810253 4.307953 4.216966 19 O 4.320019 4.815442 3.313700 3.414796 5.286613 20 O 3.194842 3.622265 3.621310 3.191041 4.207323 21 H 3.459430 2.122051 3.344124 3.974136 3.765977 22 H 1.078951 2.160396 3.330799 2.198840 1.731206 23 H 2.199098 3.328521 2.160283 1.078958 2.880857 6 7 8 9 10 6 H 0.000000 7 C 4.294774 0.000000 8 H 5.086509 1.063401 0.000000 9 C 3.919435 1.373613 2.181864 0.000000 10 H 4.466318 2.181347 2.641737 1.063267 0.000000 11 H 2.566416 3.691349 4.416968 2.639870 2.590056 12 H 4.183524 2.636590 2.582715 3.688905 4.412922 13 C 2.924503 3.059473 3.371792 2.726865 2.769440 14 H 3.768336 3.772024 3.920449 3.294123 2.979478 15 C 3.421007 2.726403 2.768269 3.057466 3.368691 16 C 4.517925 1.481657 2.210208 2.311301 3.306916 17 C 3.912909 2.310131 3.305658 1.481450 2.209835 18 O 5.273654 2.436031 2.812653 3.476995 4.443812 19 O 4.224089 3.475889 4.442371 2.435987 2.812452 20 O 4.201908 2.308148 3.277793 2.308820 3.278531 21 H 4.441679 3.292963 2.977489 3.768365 3.914516 22 H 2.878084 2.963787 3.696146 3.468975 4.462513 23 H 1.730988 3.461798 4.455664 2.960263 3.696094 11 12 13 14 15 11 H 0.000000 12 H 4.846193 0.000000 13 C 2.122110 3.358122 0.000000 14 H 2.446157 4.226780 1.073119 0.000000 15 C 3.357999 2.122284 1.397561 2.139473 0.000000 16 C 4.468505 2.977959 4.190643 5.048749 3.789309 17 C 2.981799 4.469795 3.791449 4.458890 4.191762 18 O 5.577642 3.066451 5.107737 6.001043 4.452797 19 O 3.073935 5.581016 4.457241 5.005448 5.111052 20 O 4.045390 4.045941 4.449766 5.291805 4.449756 21 H 4.226295 2.446611 2.139426 2.451168 1.073125 22 H 4.202209 2.495673 3.829771 4.897858 3.372271 23 H 2.496641 4.199027 3.371995 4.267122 3.828688 16 17 18 19 20 16 C 0.000000 17 C 2.289158 0.000000 18 O 1.191196 3.416438 0.000000 19 O 3.416004 1.191153 4.478358 0.000000 20 O 1.395235 1.395813 2.266879 2.266860 0.000000 21 H 4.457326 5.047939 5.002512 6.001773 5.291306 22 H 2.427259 3.365840 2.685707 4.225448 2.668333 23 H 3.352466 2.427514 4.208831 2.694347 2.659046 21 22 23 21 H 0.000000 22 H 4.267259 0.000000 23 H 4.896469 2.355346 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 -0.946263 0.782222 1.439246 2 6 0 -1.376937 1.359777 0.101946 3 6 0 -1.370248 -1.365744 0.112075 4 6 0 -0.939288 -0.776476 1.443865 5 1 0 -1.677909 1.125795 2.162683 6 1 0 -1.664980 -1.122089 2.172375 7 6 0 0.383783 0.684792 -1.141661 8 1 0 0.073879 1.317141 -1.938477 9 6 0 0.386429 -0.688816 -1.139114 10 1 0 0.079500 -1.324587 -1.934178 11 1 0 -1.239969 -2.426256 0.003273 12 1 0 -1.250749 2.419891 -0.015012 13 6 0 -2.296649 -0.706829 -0.652739 14 1 0 -2.850896 -1.237945 -1.402613 15 6 0 -2.299479 0.690716 -0.658603 16 6 0 1.434820 1.147195 -0.205279 17 6 0 1.443014 -1.141948 -0.204773 18 8 0 1.809397 2.243517 0.071702 19 8 0 1.827216 -2.234806 0.072529 20 8 0 1.969969 0.005008 0.391132 21 1 0 -2.855121 1.213195 -1.413504 22 1 0 0.003465 1.185544 1.754654 23 1 0 0.015028 -1.169771 1.758109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024816 0.9001238 0.6860368 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1630039591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.007840 0.000081 0.007186 Ang= -1.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603588188 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0019 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 -0.000044351 -0.000046679 -0.000090938 2 6 0.000333234 -0.000010153 0.000019169 3 6 0.000332875 -0.000035404 -0.000129027 4 6 -0.000106904 0.000018688 0.000037013 5 1 0.000015579 0.000025772 0.000006178 6 1 0.000022539 -0.000008441 0.000003058 7 6 -0.000330439 0.000213307 0.000080299 8 1 -0.000023729 -0.000119004 -0.000025392 9 6 0.000297300 0.000156397 -0.000021363 10 1 -0.000129604 -0.000001243 -0.000039674 11 1 0.000088106 0.000017129 -0.000074788 12 1 0.000031085 -0.000008161 -0.000018414 13 6 -0.000143459 0.000354540 0.000047366 14 1 0.000042649 0.000010402 -0.000049884 15 6 -0.000261558 -0.000328794 0.000091481 16 6 0.000014467 -0.000183595 -0.000173468 17 6 -0.000112319 -0.000003844 0.000334597 18 8 -0.000012639 -0.000016408 0.000003448 19 8 0.000000353 0.000003139 -0.000048734 20 8 -0.000074054 -0.000095137 0.000075801 21 1 0.000017668 -0.000008131 -0.000033972 22 1 0.000013371 0.000069561 0.000010757 23 1 0.000029830 -0.000003944 -0.000003513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354540 RMS 0.000128967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287635 RMS 0.000061346 Search for a saddle point. Step number 33 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 20 22 23 27 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04091 0.00065 0.00366 0.00934 0.01164 Eigenvalues --- 0.01644 0.01801 0.02100 0.02366 0.02836 Eigenvalues --- 0.02985 0.03414 0.03801 0.04204 0.04342 Eigenvalues --- 0.04570 0.04711 0.04769 0.04902 0.04977 Eigenvalues --- 0.05510 0.05706 0.06393 0.06634 0.07765 Eigenvalues --- 0.08115 0.08352 0.09310 0.09793 0.10856 Eigenvalues --- 0.12053 0.12519 0.12606 0.13520 0.15285 Eigenvalues --- 0.17530 0.17862 0.21400 0.22477 0.24108 Eigenvalues --- 0.24528 0.25291 0.25701 0.26709 0.31418 Eigenvalues --- 0.33328 0.34042 0.36955 0.37534 0.37650 Eigenvalues --- 0.37970 0.38155 0.38212 0.38349 0.38489 Eigenvalues --- 0.38505 0.40050 0.40244 0.41917 0.44302 Eigenvalues --- 0.63540 1.03413 1.04854 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55814 0.44488 -0.18835 0.18757 0.16666 D28 D52 D40 D53 D3 1 0.15218 -0.14730 0.14355 -0.13988 -0.13811 RFO step: Lambda0=1.366253155D-06 Lambda=-6.11033757D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655037 RMS(Int)= 0.00001568 Iteration 2 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87053 -0.00008 0.00000 -0.00034 -0.00034 2.87019 R2 2.94555 0.00000 0.00000 0.00018 0.00018 2.94573 R3 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 R4 2.03892 0.00004 0.00000 -0.00004 -0.00004 2.03889 R5 4.26856 -0.00014 0.00000 0.00370 0.00369 4.27226 R6 2.02954 0.00000 0.00000 0.00004 0.00004 2.02957 R7 2.58910 0.00015 0.00000 -0.00016 -0.00015 2.58895 R8 2.87004 0.00001 0.00000 0.00029 0.00029 2.87032 R9 4.27163 -0.00029 0.00000 0.00186 0.00186 4.27348 R10 2.02958 0.00000 0.00000 -0.00004 -0.00004 2.02954 R11 2.58922 0.00014 0.00000 -0.00053 -0.00053 2.58869 R12 2.04999 -0.00001 0.00000 -0.00002 -0.00002 2.04996 R13 2.03893 0.00003 0.00000 0.00012 0.00012 2.03906 R14 2.00954 -0.00004 0.00000 -0.00020 -0.00020 2.00934 R15 2.59575 -0.00017 0.00000 -0.00128 -0.00129 2.59446 R16 2.79993 -0.00009 0.00000 -0.00054 -0.00054 2.79939 R17 2.00928 0.00007 0.00000 0.00016 0.00016 2.00945 R18 2.79954 0.00004 0.00000 0.00018 0.00017 2.79971 R19 2.02790 0.00001 0.00000 0.00004 0.00004 2.02794 R20 2.64101 -0.00027 0.00000 -0.00011 -0.00010 2.64091 R21 2.02791 0.00001 0.00000 0.00001 0.00001 2.02792 R22 2.25103 -0.00002 0.00000 -0.00005 -0.00005 2.25099 R23 2.63661 0.00007 0.00000 0.00044 0.00044 2.63705 R24 2.25095 -0.00001 0.00000 0.00001 0.00001 2.25096 R25 2.63770 -0.00012 0.00000 -0.00048 -0.00048 2.63723 A1 1.96502 0.00000 0.00000 0.00009 0.00007 1.96509 A2 1.84988 -0.00001 0.00000 -0.00019 -0.00018 1.84969 A3 1.94421 -0.00002 0.00000 0.00050 0.00051 1.94472 A4 1.89417 0.00003 0.00000 0.00006 0.00007 1.89424 A5 1.94873 0.00001 0.00000 0.00012 0.00012 1.94885 A6 1.85495 -0.00002 0.00000 -0.00067 -0.00067 1.85428 A7 1.72144 -0.00005 0.00000 -0.00006 -0.00006 1.72138 A8 2.02402 -0.00001 0.00000 0.00009 0.00009 2.02411 A9 2.08741 -0.00001 0.00000 0.00094 0.00093 2.08834 A10 1.71471 0.00002 0.00000 -0.00005 -0.00005 1.71467 A11 1.64418 0.00004 0.00000 -0.00178 -0.00178 1.64240 A12 2.09519 0.00001 0.00000 -0.00023 -0.00023 2.09496 A13 1.72001 -0.00003 0.00000 0.00028 0.00028 1.72029 A14 2.02365 0.00003 0.00000 0.00057 0.00057 2.02421 A15 2.08834 -0.00004 0.00000 -0.00108 -0.00108 2.08726 A16 1.71667 -0.00005 0.00000 -0.00143 -0.00142 1.71525 A17 1.64332 0.00007 0.00000 0.00087 0.00087 1.64419 A18 2.09477 0.00001 0.00000 0.00061 0.00062 2.09539 A19 1.96505 -0.00003 0.00000 0.00006 0.00005 1.96510 A20 1.89398 0.00003 0.00000 0.00014 0.00015 1.89413 A21 1.94908 -0.00001 0.00000 0.00019 0.00019 1.94928 A22 1.84985 0.00002 0.00000 -0.00024 -0.00023 1.84962 A23 1.94437 0.00000 0.00000 -0.00032 -0.00031 1.94405 A24 1.85455 -0.00001 0.00000 0.00015 0.00015 1.85470 A25 1.57848 0.00006 0.00000 0.00268 0.00269 1.58117 A26 1.87476 0.00003 0.00000 -0.00108 -0.00110 1.87365 A27 1.68277 -0.00004 0.00000 -0.00273 -0.00272 1.68005 A28 2.21005 -0.00005 0.00000 -0.00091 -0.00091 2.20914 A29 2.08828 0.00011 0.00000 0.00161 0.00161 2.08990 A30 1.88551 -0.00008 0.00000 -0.00029 -0.00029 1.88522 A31 1.87444 0.00002 0.00000 0.00113 0.00111 1.87555 A32 1.58129 0.00002 0.00000 -0.00395 -0.00394 1.57736 A33 1.68461 -0.00018 0.00000 -0.00011 -0.00011 1.68450 A34 2.20930 -0.00007 0.00000 0.00020 0.00020 2.20950 A35 1.88432 0.00011 0.00000 0.00062 0.00062 1.88494 A36 2.08816 0.00003 0.00000 0.00075 0.00075 2.08891 A37 2.09584 -0.00001 0.00000 0.00019 0.00019 2.09603 A38 2.07671 0.00003 0.00000 0.00005 0.00005 2.07676 A39 2.08397 -0.00003 0.00000 -0.00060 -0.00060 2.08337 A40 2.07674 -0.00001 0.00000 0.00037 0.00036 2.07710 A41 2.09599 0.00001 0.00000 -0.00064 -0.00064 2.09536 A42 2.08389 -0.00001 0.00000 -0.00022 -0.00022 2.08366 A43 2.28795 -0.00003 0.00000 0.00009 0.00009 2.28804 A44 1.86163 0.00007 0.00000 0.00017 0.00016 1.86179 A45 2.13344 -0.00003 0.00000 -0.00027 -0.00027 2.13317 A46 2.28829 -0.00001 0.00000 -0.00009 -0.00009 2.28821 A47 1.86207 -0.00005 0.00000 -0.00024 -0.00025 1.86183 A48 2.13264 0.00006 0.00000 0.00035 0.00035 2.13299 A49 1.92345 -0.00005 0.00000 -0.00034 -0.00034 1.92310 D1 -1.16742 0.00002 0.00000 -0.00561 -0.00561 -1.17302 D2 -2.97572 0.00003 0.00000 -0.00555 -0.00554 -2.98127 D3 0.57575 0.00004 0.00000 -0.00751 -0.00751 0.56824 D4 3.04748 -0.00001 0.00000 -0.00562 -0.00562 3.04186 D5 1.23917 0.00000 0.00000 -0.00555 -0.00555 1.23362 D6 -1.49254 0.00000 0.00000 -0.00752 -0.00752 -1.50006 D7 1.03719 0.00003 0.00000 -0.00498 -0.00497 1.03221 D8 -0.77112 0.00003 0.00000 -0.00491 -0.00491 -0.77603 D9 2.78036 0.00004 0.00000 -0.00687 -0.00688 2.77348 D10 -0.00419 0.00002 0.00000 0.00957 0.00957 0.00538 D11 -2.04620 -0.00001 0.00000 0.00973 0.00973 -2.03646 D12 2.19851 -0.00001 0.00000 0.00935 0.00934 2.20786 D13 2.03795 0.00003 0.00000 0.00943 0.00943 2.04738 D14 -0.00406 0.00000 0.00000 0.00959 0.00959 0.00554 D15 -2.04253 -0.00001 0.00000 0.00921 0.00920 -2.03333 D16 -2.20636 0.00003 0.00000 0.00873 0.00873 -2.19763 D17 2.03482 0.00000 0.00000 0.00889 0.00889 2.04371 D18 -0.00366 0.00000 0.00000 0.00850 0.00850 0.00484 D19 -2.93311 -0.00002 0.00000 -0.00784 -0.00784 -2.94095 D20 1.10070 0.00000 0.00000 -0.00767 -0.00767 1.09303 D21 -0.84022 0.00010 0.00000 -0.00606 -0.00606 -0.84628 D22 -0.87358 -0.00004 0.00000 -0.00777 -0.00777 -0.88136 D23 -3.12295 -0.00002 0.00000 -0.00760 -0.00760 -3.13056 D24 1.21931 0.00008 0.00000 -0.00599 -0.00599 1.21332 D25 1.24165 -0.00001 0.00000 -0.00840 -0.00840 1.23325 D26 -1.00772 0.00001 0.00000 -0.00823 -0.00823 -1.01595 D27 -2.94865 0.00010 0.00000 -0.00662 -0.00662 -2.95526 D28 -0.60894 -0.00006 0.00000 0.00091 0.00092 -0.60803 D29 2.77966 0.00001 0.00000 0.00319 0.00319 2.78285 D30 1.17837 -0.00010 0.00000 -0.00003 -0.00004 1.17833 D31 -1.71621 -0.00002 0.00000 0.00224 0.00224 -1.71397 D32 2.95937 -0.00005 0.00000 -0.00122 -0.00122 2.95814 D33 0.06479 0.00002 0.00000 0.00105 0.00105 0.06584 D34 1.17177 0.00001 0.00000 -0.00579 -0.00580 1.16597 D35 -3.04335 0.00004 0.00000 -0.00573 -0.00574 -3.04909 D36 -1.03347 0.00005 0.00000 -0.00584 -0.00584 -1.03931 D37 2.98145 -0.00006 0.00000 -0.00713 -0.00713 2.97432 D38 -1.23367 -0.00003 0.00000 -0.00707 -0.00707 -1.24074 D39 0.77622 -0.00002 0.00000 -0.00717 -0.00717 0.76904 D40 -0.56976 -0.00004 0.00000 -0.00672 -0.00672 -0.57648 D41 1.49831 -0.00001 0.00000 -0.00666 -0.00665 1.49165 D42 -2.77499 -0.00001 0.00000 -0.00676 -0.00676 -2.78176 D43 -1.09734 -0.00004 0.00000 -0.00743 -0.00743 -1.10478 D44 2.93620 0.00003 0.00000 -0.00633 -0.00632 2.92988 D45 0.84292 0.00001 0.00000 -0.00653 -0.00654 0.83638 D46 3.12657 -0.00005 0.00000 -0.00774 -0.00774 3.11883 D47 0.87693 0.00002 0.00000 -0.00663 -0.00663 0.87030 D48 -1.21636 0.00001 0.00000 -0.00684 -0.00684 -1.22320 D49 1.01160 -0.00007 0.00000 -0.00830 -0.00831 1.00329 D50 -1.23804 0.00000 0.00000 -0.00720 -0.00720 -1.24523 D51 2.95186 -0.00001 0.00000 -0.00740 -0.00741 2.94445 D52 -2.77998 -0.00002 0.00000 -0.00153 -0.00154 -2.78152 D53 0.60904 0.00003 0.00000 0.00018 0.00018 0.60922 D54 1.71789 -0.00002 0.00000 -0.00217 -0.00216 1.71572 D55 -1.17628 0.00003 0.00000 -0.00045 -0.00044 -1.17673 D56 -0.06480 0.00000 0.00000 -0.00114 -0.00114 -0.06594 D57 -2.95897 0.00005 0.00000 0.00058 0.00058 -2.95839 D58 -0.00231 0.00003 0.00000 0.00942 0.00942 0.00711 D59 1.81731 0.00003 0.00000 0.00516 0.00516 1.82247 D60 -1.80179 0.00018 0.00000 0.00884 0.00884 -1.79295 D61 -1.81878 -0.00006 0.00000 0.00719 0.00719 -1.81159 D62 0.00084 -0.00005 0.00000 0.00293 0.00293 0.00377 D63 2.66493 0.00010 0.00000 0.00661 0.00661 2.67154 D64 1.79571 -0.00004 0.00000 0.00580 0.00580 1.80151 D65 -2.66786 -0.00004 0.00000 0.00154 0.00154 -2.66632 D66 -0.00377 0.00011 0.00000 0.00522 0.00522 0.00145 D67 -1.25674 -0.00002 0.00000 -0.00633 -0.00634 -1.26308 D68 1.86517 -0.00011 0.00000 -0.00711 -0.00712 1.85805 D69 0.38702 0.00004 0.00000 -0.00455 -0.00454 0.38247 D70 -2.77425 -0.00005 0.00000 -0.00533 -0.00533 -2.77958 D71 3.09450 -0.00002 0.00000 -0.00403 -0.00402 3.09048 D72 -0.06677 -0.00011 0.00000 -0.00481 -0.00480 -0.07158 D73 1.26184 0.00000 0.00000 -0.00419 -0.00418 1.25766 D74 -1.85905 -0.00005 0.00000 -0.00512 -0.00511 -1.86416 D75 -3.08933 -0.00003 0.00000 -0.00286 -0.00287 -3.09219 D76 0.07297 -0.00007 0.00000 -0.00380 -0.00380 0.06917 D77 -0.38624 0.00007 0.00000 0.00034 0.00034 -0.38590 D78 2.77606 0.00003 0.00000 -0.00059 -0.00059 2.77546 D79 -0.00146 0.00001 0.00000 0.00256 0.00256 0.00110 D80 2.89485 -0.00005 0.00000 0.00025 0.00024 2.89510 D81 -2.89734 0.00007 0.00000 0.00416 0.00416 -2.89318 D82 -0.00102 0.00000 0.00000 0.00184 0.00184 0.00082 D83 0.11518 0.00006 0.00000 0.00238 0.00238 0.11756 D84 -3.04395 -0.00002 0.00000 0.00169 0.00169 -3.04226 D85 -0.11747 0.00001 0.00000 0.00077 0.00078 -0.11670 D86 3.04255 -0.00002 0.00000 -0.00005 -0.00005 3.04251 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.028822 0.001800 NO RMS Displacement 0.006550 0.001200 NO Predicted change in Energy=-2.382090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950957 0.822042 1.497496 2 6 0 -1.409083 1.397692 0.168727 3 6 0 -1.470603 -1.327161 0.206352 4 6 0 -0.990195 -0.736109 1.520487 5 1 0 -1.647315 1.195464 2.240708 6 1 0 -1.708081 -1.051788 2.269995 7 6 0 0.295679 0.666289 -1.123547 8 1 0 -0.025988 1.291616 -1.921100 9 6 0 0.269078 -0.706150 -1.098225 10 1 0 -0.074115 -1.347952 -1.873485 11 1 0 -1.368503 -2.391364 0.103913 12 1 0 -1.260289 2.453155 0.037033 13 6 0 -2.400982 -0.652256 -0.538935 14 1 0 -2.987368 -1.175439 -1.269727 15 6 0 -2.369814 0.744778 -0.557659 16 6 0 1.384167 1.120037 -0.227014 17 6 0 1.338727 -1.167957 -0.183045 18 8 0 1.792969 2.211734 0.017867 19 8 0 1.704080 -2.264696 0.104252 20 8 0 1.908417 -0.023586 0.376827 21 1 0 -2.933222 1.274112 -1.301959 22 1 0 0.020151 1.200128 1.776950 23 1 0 -0.040620 -1.154533 1.816322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518841 0.000000 3 C 2.560500 2.725807 0.000000 4 C 1.558815 2.560435 1.518909 0.000000 5 H 1.084768 2.095412 3.245530 2.163677 0.000000 6 H 2.163615 3.241092 2.095435 1.084793 2.248264 7 C 2.906583 2.260781 2.976949 3.257469 3.920900 8 H 3.572515 2.508303 3.670280 4.109244 4.467504 9 C 3.249865 2.974482 2.261430 2.905911 4.293852 10 H 4.103808 3.673055 2.505261 3.568277 5.086306 11 H 3.527378 3.789827 1.073986 2.211259 4.184371 12 H 2.211146 1.074004 3.789946 3.527746 2.566663 13 C 2.902272 2.384730 1.369874 2.497714 3.421768 14 H 3.974220 3.343821 2.121887 3.459336 4.442980 15 C 2.498557 1.370014 2.384371 2.900874 2.925060 16 C 2.918139 2.834775 3.785009 3.483767 3.909632 17 C 3.467992 3.775812 2.840653 2.917600 4.514065 18 O 3.413162 3.307349 4.817697 4.323615 4.220115 19 O 4.303289 4.807184 3.311798 3.406085 5.269629 20 O 3.185436 3.615127 3.625762 3.196498 4.195636 21 H 3.459868 2.121601 3.343782 3.972725 3.769646 22 H 1.078932 2.160583 3.328110 2.198997 1.730761 23 H 2.199366 3.331833 2.160245 1.079022 2.878204 6 7 8 9 10 6 H 0.000000 7 C 4.299182 0.000000 8 H 5.087854 1.063294 0.000000 9 C 3.920909 1.372931 2.180655 0.000000 10 H 4.463853 2.180900 2.640436 1.063353 0.000000 11 H 2.569375 3.691260 4.412184 2.639461 2.583458 12 H 4.179864 2.638346 2.589779 3.689035 4.416504 13 C 2.920587 3.058155 3.365949 2.728540 2.771160 14 H 3.765833 3.767191 3.909017 3.294555 2.980156 15 C 3.414845 2.726030 2.766139 3.059601 3.373597 16 C 4.529225 1.481373 2.210861 2.310279 3.305817 17 C 3.913303 2.310185 3.306476 1.481543 2.210454 18 O 5.289613 2.435796 2.813329 3.475910 4.442362 19 O 4.219529 3.475882 4.443258 2.436030 2.813154 20 O 4.209554 2.308240 3.279047 2.308485 3.278457 21 H 4.435046 3.290453 2.972482 3.770633 3.921270 22 H 2.881147 2.962057 3.699470 3.458683 4.452783 23 H 1.731128 3.474381 4.466787 2.965054 3.695025 11 12 13 14 15 11 H 0.000000 12 H 4.846189 0.000000 13 C 2.122207 3.358050 0.000000 14 H 2.446648 4.225768 1.073138 0.000000 15 C 3.357929 2.122088 1.397507 2.139076 0.000000 16 C 4.473996 2.973226 4.191142 5.046462 3.787152 17 C 2.984655 4.462709 3.791838 4.460497 4.189531 18 O 5.584874 3.062847 5.108982 5.998538 4.451062 19 O 3.075193 5.572263 4.457038 5.008391 5.108001 20 O 4.052044 4.036137 4.450255 5.292128 4.445999 21 H 4.226173 2.445761 2.139247 2.450361 1.073129 22 H 4.198360 2.497381 3.828386 4.895991 3.371895 23 H 2.495069 4.203436 3.372066 4.267020 3.829924 16 17 18 19 20 16 C 0.000000 17 C 2.288868 0.000000 18 O 1.191171 3.415994 0.000000 19 O 3.415918 1.191158 4.478146 0.000000 20 O 1.395469 1.395561 2.266900 2.266854 0.000000 21 H 4.451864 5.046308 4.995794 6.000430 5.286191 22 H 2.425454 3.344855 2.694550 4.199826 2.650164 23 H 3.373264 2.429043 4.234175 2.684701 2.673936 21 22 23 21 H 0.000000 22 H 4.267032 0.000000 23 H 4.897871 2.355774 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 -0.935175 0.772056 1.445926 2 6 0 -1.364121 1.367028 0.115929 3 6 0 -1.382869 -1.358659 0.098415 4 6 0 -0.949994 -0.786664 1.437268 5 1 0 -1.658520 1.119673 2.175758 6 1 0 -1.683956 -1.128387 2.159281 7 6 0 0.388617 0.688181 -1.140338 8 1 0 0.079990 1.324291 -1.934510 9 6 0 0.383376 -0.684738 -1.142664 10 1 0 0.072971 -1.316130 -1.939980 11 1 0 -1.260765 -2.418885 -0.021822 12 1 0 -1.228597 2.427097 0.009294 13 6 0 -2.302177 -0.683474 -0.660237 14 1 0 -2.858829 -1.200947 -1.417855 15 6 0 -2.292955 0.713970 -0.650702 16 6 0 1.443452 1.140710 -0.203851 17 6 0 1.433569 -1.148136 -0.206008 18 8 0 1.827437 2.233493 0.074122 19 8 0 1.808104 -2.244610 0.070263 20 8 0 1.968455 -0.006508 0.392468 21 1 0 -2.843179 1.249303 -1.400554 22 1 0 0.021294 1.159486 1.760821 23 1 0 -0.002708 -1.196151 1.752321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023010 0.9003953 0.6863073 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2084537958 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002914 0.000065 0.003597 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603589744 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0019 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 -0.000033545 0.000001596 -0.000017254 2 6 -0.000082432 0.000035108 -0.000053183 3 6 0.000023384 0.000021487 0.000154230 4 6 -0.000044299 -0.000010394 -0.000050083 5 1 -0.000011684 -0.000029414 0.000011764 6 1 0.000019722 -0.000003688 0.000016059 7 6 0.000032066 -0.000003250 -0.000003475 8 1 0.000003574 0.000049700 0.000029073 9 6 0.000148394 -0.000259568 -0.000222968 10 1 -0.000064184 0.000028706 0.000032522 11 1 0.000045513 0.000016905 -0.000039936 12 1 0.000076590 -0.000020868 -0.000024410 13 6 0.000010934 -0.000078037 -0.000045806 14 1 -0.000013593 -0.000021345 0.000011918 15 6 -0.000008241 0.000154203 0.000086996 16 6 -0.000009046 0.000125739 0.000118161 17 6 -0.000043670 0.000023732 0.000065851 18 8 0.000011160 -0.000012713 -0.000022788 19 8 -0.000015532 -0.000011968 0.000002487 20 8 -0.000051381 -0.000000014 -0.000021383 21 1 -0.000035101 -0.000005464 -0.000002492 22 1 0.000022426 0.000000155 -0.000005826 23 1 0.000018944 -0.000000607 -0.000019456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259568 RMS 0.000064583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134591 RMS 0.000029398 Search for a saddle point. Step number 34 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 20 22 23 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00123 0.00346 0.00932 0.01114 Eigenvalues --- 0.01654 0.01795 0.02099 0.02379 0.02846 Eigenvalues --- 0.02985 0.03417 0.03798 0.04208 0.04347 Eigenvalues --- 0.04572 0.04713 0.04764 0.04900 0.05001 Eigenvalues --- 0.05482 0.05700 0.06332 0.06624 0.07781 Eigenvalues --- 0.08112 0.08352 0.09300 0.09760 0.10867 Eigenvalues --- 0.12060 0.12506 0.12600 0.13505 0.15213 Eigenvalues --- 0.17532 0.17850 0.21395 0.22480 0.24092 Eigenvalues --- 0.24524 0.25281 0.25692 0.26696 0.31298 Eigenvalues --- 0.33322 0.34099 0.36955 0.37534 0.37651 Eigenvalues --- 0.37970 0.38155 0.38211 0.38349 0.38490 Eigenvalues --- 0.38504 0.40062 0.40244 0.42005 0.44198 Eigenvalues --- 0.63534 1.03413 1.04854 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55450 0.44714 -0.18945 0.18531 0.16384 D28 D52 D40 D53 R15 1 0.15024 -0.14672 0.14249 -0.14014 -0.13965 RFO step: Lambda0=3.591142146D-08 Lambda=-1.88700104D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265575 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87019 0.00000 0.00000 0.00000 0.00000 2.87019 R2 2.94573 -0.00001 0.00000 0.00008 0.00008 2.94582 R3 2.04991 0.00001 0.00000 0.00001 0.00001 2.04992 R4 2.03889 0.00002 0.00000 0.00004 0.00004 2.03893 R5 4.27226 0.00001 0.00000 0.00017 0.00017 4.27243 R6 2.02957 -0.00001 0.00000 -0.00003 -0.00003 2.02954 R7 2.58895 -0.00002 0.00000 0.00004 0.00004 2.58899 R8 2.87032 -0.00007 0.00000 -0.00019 -0.00019 2.87013 R9 4.27348 0.00000 0.00000 -0.00093 -0.00093 4.27256 R10 2.02954 -0.00001 0.00000 0.00000 0.00000 2.02954 R11 2.58869 0.00004 0.00000 0.00038 0.00038 2.58907 R12 2.04996 0.00000 0.00000 -0.00001 -0.00001 2.04995 R13 2.03906 0.00001 0.00000 -0.00002 -0.00002 2.03903 R14 2.00934 0.00001 0.00000 0.00006 0.00006 2.00939 R15 2.59446 0.00012 0.00000 0.00058 0.00058 2.59504 R16 2.79939 0.00004 0.00000 0.00008 0.00008 2.79947 R17 2.00945 -0.00002 0.00000 -0.00011 -0.00011 2.00934 R18 2.79971 -0.00003 0.00000 -0.00009 -0.00009 2.79962 R19 2.02794 0.00001 0.00000 0.00001 0.00001 2.02795 R20 2.64091 0.00013 0.00000 0.00004 0.00004 2.64094 R21 2.02792 0.00002 0.00000 0.00003 0.00003 2.02795 R22 2.25099 -0.00001 0.00000 0.00000 0.00000 2.25099 R23 2.63705 0.00001 0.00000 -0.00004 -0.00004 2.63702 R24 2.25096 0.00001 0.00000 0.00002 0.00002 2.25098 R25 2.63723 0.00003 0.00000 -0.00004 -0.00004 2.63718 A1 1.96509 0.00004 0.00000 -0.00005 -0.00005 1.96504 A2 1.84969 0.00001 0.00000 0.00029 0.00029 1.84999 A3 1.94472 -0.00002 0.00000 -0.00028 -0.00028 1.94443 A4 1.89424 -0.00002 0.00000 -0.00015 -0.00015 1.89409 A5 1.94885 -0.00002 0.00000 0.00004 0.00004 1.94889 A6 1.85428 0.00001 0.00000 0.00018 0.00018 1.85445 A7 1.72138 -0.00007 0.00000 -0.00058 -0.00058 1.72080 A8 2.02411 0.00001 0.00000 0.00006 0.00006 2.02418 A9 2.08834 -0.00002 0.00000 -0.00030 -0.00030 2.08804 A10 1.71467 -0.00001 0.00000 -0.00041 -0.00041 1.71426 A11 1.64240 0.00007 0.00000 0.00089 0.00089 1.64329 A12 2.09496 0.00002 0.00000 0.00026 0.00026 2.09522 A13 1.72029 -0.00002 0.00000 0.00075 0.00075 1.72104 A14 2.02421 0.00001 0.00000 0.00013 0.00013 2.02434 A15 2.08726 -0.00001 0.00000 0.00009 0.00009 2.08734 A16 1.71525 -0.00003 0.00000 -0.00077 -0.00077 1.71448 A17 1.64419 0.00005 0.00000 -0.00020 -0.00020 1.64399 A18 2.09539 0.00000 0.00000 -0.00012 -0.00012 2.09527 A19 1.96510 0.00001 0.00000 0.00000 0.00000 1.96510 A20 1.89413 -0.00001 0.00000 -0.00009 -0.00009 1.89404 A21 1.94928 0.00000 0.00000 -0.00013 -0.00013 1.94914 A22 1.84962 0.00001 0.00000 0.00000 0.00000 1.84963 A23 1.94405 -0.00002 0.00000 0.00027 0.00027 1.94432 A24 1.85470 0.00000 0.00000 -0.00006 -0.00006 1.85464 A25 1.58117 0.00000 0.00000 -0.00132 -0.00132 1.57985 A26 1.87365 0.00001 0.00000 0.00069 0.00069 1.87434 A27 1.68005 -0.00005 0.00000 0.00079 0.00079 1.68084 A28 2.20914 0.00001 0.00000 0.00049 0.00049 2.20963 A29 2.08990 -0.00001 0.00000 -0.00058 -0.00058 2.08932 A30 1.88522 0.00002 0.00000 0.00006 0.00006 1.88527 A31 1.87555 -0.00002 0.00000 -0.00079 -0.00079 1.87476 A32 1.57736 0.00003 0.00000 0.00134 0.00134 1.57870 A33 1.68450 -0.00007 0.00000 -0.00160 -0.00160 1.68290 A34 2.20950 0.00000 0.00000 -0.00006 -0.00006 2.20944 A35 1.88494 -0.00002 0.00000 -0.00023 -0.00023 1.88471 A36 2.08891 0.00004 0.00000 0.00069 0.00070 2.08961 A37 2.09603 -0.00001 0.00000 -0.00013 -0.00013 2.09590 A38 2.07676 0.00000 0.00000 0.00002 0.00002 2.07679 A39 2.08337 0.00001 0.00000 0.00027 0.00027 2.08364 A40 2.07710 -0.00003 0.00000 -0.00019 -0.00019 2.07691 A41 2.09536 0.00004 0.00000 0.00041 0.00041 2.09576 A42 2.08366 -0.00001 0.00000 -0.00008 -0.00008 2.08358 A43 2.28804 0.00003 0.00000 0.00009 0.00009 2.28813 A44 1.86179 -0.00006 0.00000 -0.00011 -0.00011 1.86168 A45 2.13317 0.00003 0.00000 0.00002 0.00002 2.13320 A46 2.28821 -0.00001 0.00000 -0.00011 -0.00011 2.28810 A47 1.86183 -0.00001 0.00000 0.00010 0.00010 1.86193 A48 2.13299 0.00002 0.00000 0.00000 0.00000 2.13299 A49 1.92310 0.00007 0.00000 0.00012 0.00012 1.92323 D1 -1.17302 -0.00001 0.00000 0.00152 0.00152 -1.17151 D2 -2.98127 0.00004 0.00000 0.00228 0.00228 -2.97899 D3 0.56824 0.00002 0.00000 0.00214 0.00214 0.57038 D4 3.04186 -0.00001 0.00000 0.00154 0.00154 3.04340 D5 1.23362 0.00004 0.00000 0.00230 0.00230 1.23592 D6 -1.50006 0.00002 0.00000 0.00216 0.00216 -1.49789 D7 1.03221 -0.00003 0.00000 0.00130 0.00130 1.03352 D8 -0.77603 0.00002 0.00000 0.00207 0.00207 -0.77396 D9 2.77348 0.00001 0.00000 0.00193 0.00193 2.77541 D10 0.00538 0.00000 0.00000 -0.00222 -0.00222 0.00316 D11 -2.03646 -0.00002 0.00000 -0.00217 -0.00217 -2.03863 D12 2.20786 -0.00002 0.00000 -0.00197 -0.00197 2.20589 D13 2.04738 0.00002 0.00000 -0.00198 -0.00198 2.04540 D14 0.00554 0.00000 0.00000 -0.00193 -0.00193 0.00360 D15 -2.03333 0.00000 0.00000 -0.00173 -0.00173 -2.03505 D16 -2.19763 0.00001 0.00000 -0.00184 -0.00184 -2.19947 D17 2.04371 -0.00001 0.00000 -0.00178 -0.00178 2.04192 D18 0.00484 0.00000 0.00000 -0.00158 -0.00158 0.00326 D19 -2.94095 0.00002 0.00000 0.00390 0.00390 -2.93705 D20 1.09303 0.00001 0.00000 0.00372 0.00372 1.09675 D21 -0.84628 0.00000 0.00000 0.00320 0.00320 -0.84308 D22 -0.88136 0.00000 0.00000 0.00372 0.00372 -0.87763 D23 -3.13056 -0.00001 0.00000 0.00354 0.00355 -3.12701 D24 1.21332 -0.00001 0.00000 0.00302 0.00302 1.21634 D25 1.23325 0.00003 0.00000 0.00411 0.00411 1.23736 D26 -1.01595 0.00002 0.00000 0.00393 0.00393 -1.01202 D27 -2.95526 0.00002 0.00000 0.00341 0.00341 -2.95185 D28 -0.60803 0.00000 0.00000 -0.00071 -0.00071 -0.60873 D29 2.78285 0.00001 0.00000 -0.00130 -0.00130 2.78156 D30 1.17833 -0.00005 0.00000 -0.00091 -0.00091 1.17742 D31 -1.71397 -0.00003 0.00000 -0.00150 -0.00150 -1.71547 D32 2.95814 -0.00002 0.00000 -0.00080 -0.00080 2.95735 D33 0.06584 -0.00001 0.00000 -0.00139 -0.00139 0.06445 D34 1.16597 0.00003 0.00000 0.00160 0.00159 1.16756 D35 -3.04909 0.00004 0.00000 0.00149 0.00149 -3.04760 D36 -1.03931 0.00004 0.00000 0.00155 0.00155 -1.03776 D37 2.97432 -0.00002 0.00000 0.00115 0.00115 2.97547 D38 -1.24074 -0.00001 0.00000 0.00104 0.00104 -1.23969 D39 0.76904 -0.00001 0.00000 0.00111 0.00111 0.77015 D40 -0.57648 0.00000 0.00000 0.00136 0.00136 -0.57512 D41 1.49165 0.00000 0.00000 0.00125 0.00125 1.49290 D42 -2.78176 0.00000 0.00000 0.00131 0.00132 -2.78044 D43 -1.10478 0.00001 0.00000 0.00370 0.00369 -1.10108 D44 2.92988 0.00001 0.00000 0.00341 0.00341 2.93329 D45 0.83638 -0.00004 0.00000 0.00265 0.00265 0.83903 D46 3.11883 0.00002 0.00000 0.00357 0.00357 3.12240 D47 0.87030 0.00001 0.00000 0.00329 0.00329 0.87359 D48 -1.22320 -0.00003 0.00000 0.00252 0.00252 -1.22067 D49 1.00329 0.00001 0.00000 0.00387 0.00387 1.00717 D50 -1.24523 0.00000 0.00000 0.00359 0.00359 -1.24164 D51 2.94445 -0.00004 0.00000 0.00283 0.00283 2.94728 D52 -2.78152 0.00001 0.00000 0.00086 0.00086 -2.78066 D53 0.60922 0.00000 0.00000 0.00009 0.00009 0.60931 D54 1.71572 0.00001 0.00000 0.00008 0.00008 1.71581 D55 -1.17673 0.00000 0.00000 -0.00068 -0.00068 -1.17741 D56 -0.06594 0.00002 0.00000 0.00114 0.00114 -0.06481 D57 -2.95839 0.00001 0.00000 0.00037 0.00037 -2.95802 D58 0.00711 -0.00003 0.00000 -0.00438 -0.00438 0.00273 D59 1.82247 -0.00001 0.00000 -0.00327 -0.00327 1.81919 D60 -1.79295 0.00006 0.00000 -0.00217 -0.00217 -1.79512 D61 -1.81159 -0.00005 0.00000 -0.00344 -0.00344 -1.81503 D62 0.00377 -0.00002 0.00000 -0.00233 -0.00233 0.00143 D63 2.67154 0.00005 0.00000 -0.00123 -0.00123 2.67031 D64 1.80151 -0.00008 0.00000 -0.00319 -0.00319 1.79832 D65 -2.66632 -0.00005 0.00000 -0.00208 -0.00208 -2.66840 D66 0.00145 0.00002 0.00000 -0.00098 -0.00098 0.00047 D67 -1.26308 0.00000 0.00000 0.00128 0.00128 -1.26180 D68 1.85805 0.00000 0.00000 0.00164 0.00163 1.85968 D69 0.38247 -0.00004 0.00000 0.00012 0.00012 0.38260 D70 -2.77958 -0.00004 0.00000 0.00048 0.00048 -2.77911 D71 3.09048 -0.00001 0.00000 0.00022 0.00022 3.09070 D72 -0.07158 -0.00001 0.00000 0.00057 0.00057 -0.07100 D73 1.25766 0.00002 0.00000 0.00224 0.00224 1.25990 D74 -1.86416 0.00004 0.00000 0.00259 0.00259 -1.86157 D75 -3.09219 -0.00004 0.00000 0.00071 0.00071 -3.09149 D76 0.06917 -0.00002 0.00000 0.00106 0.00106 0.07023 D77 -0.38590 0.00002 0.00000 0.00150 0.00150 -0.38440 D78 2.77546 0.00003 0.00000 0.00185 0.00185 2.77731 D79 0.00110 0.00001 0.00000 -0.00039 -0.00039 0.00071 D80 2.89510 0.00001 0.00000 0.00027 0.00027 2.89537 D81 -2.89318 0.00001 0.00000 -0.00109 -0.00109 -2.89427 D82 0.00082 0.00000 0.00000 -0.00044 -0.00044 0.00038 D83 0.11756 0.00000 0.00000 0.00012 0.00012 0.11768 D84 -3.04226 0.00000 0.00000 0.00043 0.00043 -3.04183 D85 -0.11670 0.00001 0.00000 -0.00072 -0.00072 -0.11741 D86 3.04251 0.00002 0.00000 -0.00041 -0.00041 3.04210 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.011657 0.001800 NO RMS Displacement 0.002656 0.001200 NO Predicted change in Energy=-9.255405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952369 0.824197 1.496933 2 6 0 -1.410264 1.398291 0.167412 3 6 0 -1.468881 -1.326522 0.207151 4 6 0 -0.988292 -0.734071 1.520471 5 1 0 -1.650212 1.196255 2.239442 6 1 0 -1.704732 -1.050925 2.270860 7 6 0 0.296415 0.666575 -1.122311 8 1 0 -0.023560 1.294269 -1.918724 9 6 0 0.268584 -0.706197 -1.099855 10 1 0 -0.075999 -1.345965 -1.876100 11 1 0 -1.365716 -2.390674 0.105251 12 1 0 -1.261644 2.453613 0.034519 13 6 0 -2.400463 -0.653038 -0.538293 14 1 0 -2.987222 -1.177669 -1.267755 15 6 0 -2.370629 0.744027 -0.558285 16 6 0 1.384381 1.117603 -0.223704 17 6 0 1.337822 -1.170538 -0.185552 18 8 0 1.793777 2.208434 0.024036 19 8 0 1.702703 -2.268141 0.099073 20 8 0 1.907452 -0.027821 0.377694 21 1 0 -2.935209 1.272097 -1.302618 22 1 0 0.017731 1.204512 1.776949 23 1 0 -0.037540 -1.150252 1.815641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518841 0.000000 3 C 2.560452 2.725734 0.000000 4 C 1.558859 2.560429 1.518807 0.000000 5 H 1.084773 2.095639 3.244610 2.163611 0.000000 6 H 2.163584 3.241892 2.095346 1.084788 2.248061 7 C 2.905984 2.260873 2.975933 3.255239 3.920625 8 H 3.570765 2.507137 3.671082 4.107668 4.466089 9 C 3.252097 2.975461 2.260940 2.906307 4.295580 10 H 4.105482 3.672486 2.506079 3.569789 5.087113 11 H 3.527468 3.789737 1.073986 2.211251 4.183512 12 H 2.211177 1.073989 3.789745 3.527620 2.567805 13 C 2.901955 2.384631 1.370077 2.497859 3.420318 14 H 3.973863 3.343960 2.121995 3.459292 4.441119 15 C 2.498362 1.370036 2.384579 2.901182 2.924173 16 C 2.916690 2.835807 3.781599 3.478566 3.909224 17 C 3.471987 3.778286 2.838332 2.917504 4.517815 18 O 3.409817 3.307986 4.813978 4.317124 4.218245 19 O 4.308825 4.810193 3.310177 3.408108 5.274965 20 O 3.187038 3.617355 3.621510 3.192189 4.197791 21 H 3.459733 2.121879 3.344000 3.973037 3.768708 22 H 1.078954 2.160400 3.328726 2.199083 1.730897 23 H 2.199303 3.331082 2.160335 1.079010 2.878613 6 7 8 9 10 6 H 0.000000 7 C 4.297441 0.000000 8 H 5.087130 1.063324 0.000000 9 C 3.921036 1.373238 2.181229 0.000000 10 H 4.465097 2.181103 2.641099 1.063296 0.000000 11 H 2.568992 3.690035 4.413237 2.638309 2.584674 12 H 4.180829 2.638050 2.586907 3.689553 4.415090 13 C 2.921249 3.058693 3.368570 2.728000 2.770020 14 H 3.765984 3.768907 3.913762 3.294047 2.978863 15 C 3.416041 2.727132 2.768085 3.059721 3.371948 16 C 4.524155 1.481414 2.210565 2.310604 3.306401 17 C 3.912211 2.310201 3.306437 1.481497 2.210796 18 O 5.283105 2.435884 2.812957 3.476265 4.443010 19 O 4.220057 3.475914 4.443225 2.435938 2.813449 20 O 4.204604 2.308168 3.278760 2.308514 3.278898 21 H 4.436243 3.292805 2.976202 3.770815 3.918956 22 H 2.880594 2.961882 3.696993 3.462619 4.456286 23 H 1.731074 3.470439 4.463336 2.964964 3.697125 11 12 13 14 15 11 H 0.000000 12 H 4.845921 0.000000 13 C 2.122317 3.358021 0.000000 14 H 2.446591 4.226079 1.073144 0.000000 15 C 3.358047 2.122251 1.397527 2.139263 0.000000 16 C 4.469816 2.975407 4.190367 5.046704 3.788351 17 C 2.980338 4.465437 3.790384 4.458388 4.190120 18 O 5.580393 3.065261 5.108413 5.999364 4.452625 19 O 3.070870 5.575525 4.455419 5.005271 5.108552 20 O 4.046100 4.039611 4.448377 5.290320 4.446773 21 H 4.226262 2.446372 2.139227 2.450566 1.073145 22 H 4.199269 2.496621 3.828642 4.896401 3.371888 23 H 2.495622 4.202222 3.372185 4.267165 3.829768 16 17 18 19 20 16 C 0.000000 17 C 2.288933 0.000000 18 O 1.191173 3.416032 0.000000 19 O 3.415959 1.191168 4.478129 0.000000 20 O 1.395450 1.395538 2.266899 2.266844 0.000000 21 H 4.454973 5.047088 5.000005 6.000687 5.288157 22 H 2.424438 3.351852 2.689777 4.208766 2.654733 23 H 3.365109 2.428334 4.224257 2.687886 2.666560 21 22 23 21 H 0.000000 22 H 4.267102 0.000000 23 H 4.897734 2.355730 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 -0.938678 0.776526 1.443095 2 6 0 -1.369609 1.364400 0.110585 3 6 0 -1.376639 -1.361316 0.103790 4 6 0 -0.945122 -0.782317 1.439952 5 1 0 -1.664410 1.122685 2.171257 6 1 0 -1.676343 -1.125333 2.164121 7 6 0 0.386871 0.687022 -1.141408 8 1 0 0.077588 1.322018 -1.936256 9 6 0 0.384959 -0.686214 -1.142348 10 1 0 0.075015 -1.319080 -1.938598 11 1 0 -1.250064 -2.421448 -0.012595 12 1 0 -1.237702 2.424443 -0.000601 13 6 0 -2.299501 -0.692944 -0.656944 14 1 0 -2.855034 -1.216070 -1.411503 15 6 0 -2.296128 0.704573 -0.653084 16 6 0 1.439929 1.143145 -0.204600 17 6 0 1.436552 -1.145785 -0.205449 18 8 0 1.820951 2.237133 0.072719 19 8 0 1.814347 -2.240992 0.071451 20 8 0 1.967741 -0.002269 0.392661 21 1 0 -2.849425 1.234479 -1.404550 22 1 0 0.015536 1.170251 1.757100 23 1 0 0.004723 -1.185454 1.755443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022979 0.9005805 0.6864045 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2361931139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001190 -0.000076 -0.001383 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603590799 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0019 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 -0.000007915 -0.000028659 -0.000007469 2 6 0.000033008 -0.000000418 -0.000042400 3 6 -0.000022593 0.000035363 -0.000049636 4 6 -0.000019068 0.000016711 -0.000011251 5 1 -0.000008241 -0.000002777 -0.000009465 6 1 0.000015761 -0.000004938 0.000009517 7 6 -0.000009141 -0.000029498 -0.000031533 8 1 -0.000015885 -0.000024618 -0.000000634 9 6 0.000073020 0.000154790 -0.000026661 10 1 -0.000019851 -0.000012608 0.000001242 11 1 0.000023729 0.000008864 -0.000008940 12 1 0.000022063 -0.000004736 -0.000002140 13 6 0.000012985 -0.000076562 0.000084139 14 1 0.000014595 0.000003322 -0.000014599 15 6 -0.000040147 0.000029605 0.000057417 16 6 -0.000009470 0.000009610 -0.000003329 17 6 -0.000042817 -0.000057219 0.000076479 18 8 -0.000006736 -0.000005453 -0.000000406 19 8 -0.000006055 -0.000003191 -0.000001557 20 8 -0.000007478 -0.000021352 -0.000007212 21 1 0.000015273 0.000002879 -0.000012033 22 1 -0.000009882 0.000005952 0.000019356 23 1 0.000014844 0.000004934 -0.000018885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154790 RMS 0.000033322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080660 RMS 0.000016783 Search for a saddle point. Step number 35 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 20 22 23 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03759 0.00010 0.00401 0.00929 0.01105 Eigenvalues --- 0.01689 0.01788 0.02090 0.02355 0.02863 Eigenvalues --- 0.02991 0.03413 0.03774 0.04210 0.04347 Eigenvalues --- 0.04575 0.04718 0.04762 0.04900 0.05023 Eigenvalues --- 0.05445 0.05696 0.06251 0.06606 0.07802 Eigenvalues --- 0.08105 0.08355 0.09290 0.09705 0.10872 Eigenvalues --- 0.12067 0.12515 0.12601 0.13500 0.15131 Eigenvalues --- 0.17534 0.17835 0.21392 0.22482 0.24073 Eigenvalues --- 0.24524 0.25267 0.25670 0.26677 0.31186 Eigenvalues --- 0.33307 0.34142 0.36955 0.37531 0.37651 Eigenvalues --- 0.37970 0.38154 0.38210 0.38350 0.38491 Eigenvalues --- 0.38502 0.40069 0.40243 0.42049 0.44152 Eigenvalues --- 0.63531 1.03413 1.04854 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55959 0.44178 -0.19169 0.18375 0.16271 D28 D52 R15 D40 D53 1 0.14971 -0.14536 -0.14305 0.14192 -0.13879 RFO step: Lambda0=1.036968710D-08 Lambda=-5.90685753D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02816701 RMS(Int)= 0.00028322 Iteration 2 RMS(Cart)= 0.00037042 RMS(Int)= 0.00007917 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87019 0.00000 0.00000 -0.00078 -0.00077 2.86942 R2 2.94582 -0.00002 0.00000 -0.00074 -0.00071 2.94511 R3 2.04992 0.00000 0.00000 0.00009 0.00009 2.05002 R4 2.03893 0.00000 0.00000 0.00033 0.00033 2.03925 R5 4.27243 -0.00001 0.00000 0.00409 0.00407 4.27650 R6 2.02954 0.00000 0.00000 -0.00010 -0.00010 2.02945 R7 2.58899 -0.00002 0.00000 0.00020 0.00021 2.58920 R8 2.87013 -0.00002 0.00000 0.00142 0.00144 2.87157 R9 4.27256 -0.00003 0.00000 -0.00731 -0.00733 4.26523 R10 2.02954 -0.00001 0.00000 0.00013 0.00013 2.02967 R11 2.58907 -0.00007 0.00000 -0.00075 -0.00074 2.58833 R12 2.04995 0.00000 0.00000 -0.00016 -0.00016 2.04979 R13 2.03903 0.00001 0.00000 -0.00053 -0.00053 2.03851 R14 2.00939 -0.00001 0.00000 -0.00014 -0.00014 2.00925 R15 2.59504 -0.00008 0.00000 -0.00324 -0.00330 2.59174 R16 2.79947 -0.00001 0.00000 0.00063 0.00063 2.80009 R17 2.00934 0.00001 0.00000 0.00036 0.00036 2.00970 R18 2.79962 0.00001 0.00000 -0.00033 -0.00033 2.79929 R19 2.02795 0.00000 0.00000 -0.00005 -0.00005 2.02790 R20 2.64094 0.00003 0.00000 0.00002 0.00005 2.64099 R21 2.02795 0.00000 0.00000 -0.00011 -0.00011 2.02784 R22 2.25099 -0.00001 0.00000 0.00009 0.00009 2.25108 R23 2.63702 0.00003 0.00000 0.00074 0.00073 2.63775 R24 2.25098 0.00000 0.00000 -0.00016 -0.00016 2.25082 R25 2.63718 -0.00001 0.00000 -0.00013 -0.00013 2.63705 A1 1.96504 0.00000 0.00000 -0.00068 -0.00090 1.96414 A2 1.84999 0.00000 0.00000 -0.00175 -0.00170 1.84829 A3 1.94443 0.00000 0.00000 -0.00089 -0.00081 1.94362 A4 1.89409 0.00001 0.00000 0.00039 0.00049 1.89458 A5 1.94889 -0.00001 0.00000 0.00219 0.00223 1.95112 A6 1.85445 0.00000 0.00000 0.00064 0.00060 1.85506 A7 1.72080 -0.00002 0.00000 0.00018 0.00009 1.72089 A8 2.02418 0.00000 0.00000 0.00057 0.00062 2.02479 A9 2.08804 -0.00001 0.00000 -0.00340 -0.00345 2.08459 A10 1.71426 0.00000 0.00000 0.00080 0.00090 1.71516 A11 1.64329 0.00002 0.00000 0.00512 0.00508 1.64837 A12 2.09522 0.00001 0.00000 0.00026 0.00026 2.09548 A13 1.72104 -0.00002 0.00000 0.00093 0.00082 1.72186 A14 2.02434 0.00000 0.00000 -0.00326 -0.00322 2.02112 A15 2.08734 0.00000 0.00000 0.00333 0.00329 2.09064 A16 1.71448 -0.00001 0.00000 0.00012 0.00023 1.71470 A17 1.64399 0.00002 0.00000 -0.00389 -0.00392 1.64007 A18 2.09527 0.00000 0.00000 0.00120 0.00120 2.09647 A19 1.96510 0.00000 0.00000 0.00011 -0.00010 1.96500 A20 1.89404 0.00001 0.00000 0.00002 0.00011 1.89415 A21 1.94914 -0.00001 0.00000 -0.00117 -0.00114 1.94801 A22 1.84963 0.00000 0.00000 0.00063 0.00069 1.85032 A23 1.94432 0.00000 0.00000 0.00131 0.00138 1.94570 A24 1.85464 0.00000 0.00000 -0.00090 -0.00093 1.85371 A25 1.57985 0.00002 0.00000 -0.00819 -0.00807 1.57178 A26 1.87434 0.00000 0.00000 0.00042 0.00009 1.87444 A27 1.68084 -0.00003 0.00000 0.01192 0.01207 1.69292 A28 2.20963 -0.00001 0.00000 -0.00138 -0.00133 2.20830 A29 2.08932 0.00002 0.00000 0.00264 0.00263 2.09195 A30 1.88527 0.00000 0.00000 -0.00218 -0.00220 1.88307 A31 1.87476 0.00002 0.00000 0.00016 -0.00016 1.87460 A32 1.57870 0.00000 0.00000 0.01024 0.01036 1.58906 A33 1.68290 -0.00006 0.00000 -0.01182 -0.01166 1.67124 A34 2.20944 -0.00001 0.00000 -0.00068 -0.00064 2.20880 A35 1.88471 0.00004 0.00000 0.00337 0.00335 1.88806 A36 2.08961 -0.00001 0.00000 -0.00315 -0.00314 2.08646 A37 2.09590 0.00000 0.00000 -0.00054 -0.00051 2.09539 A38 2.07679 0.00000 0.00000 -0.00040 -0.00047 2.07632 A39 2.08364 -0.00001 0.00000 -0.00041 -0.00039 2.08325 A40 2.07691 -0.00001 0.00000 -0.00044 -0.00051 2.07640 A41 2.09576 0.00000 0.00000 0.00005 0.00008 2.09585 A42 2.08358 0.00001 0.00000 0.00028 0.00030 2.08388 A43 2.28813 0.00000 0.00000 -0.00036 -0.00034 2.28780 A44 1.86168 -0.00001 0.00000 0.00136 0.00133 1.86301 A45 2.13320 0.00001 0.00000 -0.00102 -0.00100 2.13220 A46 2.28810 0.00001 0.00000 0.00080 0.00081 2.28891 A47 1.86193 -0.00003 0.00000 -0.00191 -0.00194 1.85999 A48 2.13299 0.00002 0.00000 0.00111 0.00112 2.13411 A49 1.92323 0.00000 0.00000 -0.00032 -0.00032 1.92290 D1 -1.17151 0.00001 0.00000 0.02280 0.02293 -1.14857 D2 -2.97899 0.00002 0.00000 0.02163 0.02168 -2.95731 D3 0.57038 0.00002 0.00000 0.02809 0.02809 0.59848 D4 3.04340 0.00000 0.00000 0.02380 0.02390 3.06730 D5 1.23592 0.00001 0.00000 0.02263 0.02265 1.25857 D6 -1.49789 0.00001 0.00000 0.02908 0.02906 -1.46883 D7 1.03352 0.00000 0.00000 0.02449 0.02455 1.05807 D8 -0.77396 0.00001 0.00000 0.02331 0.02330 -0.75066 D9 2.77541 0.00001 0.00000 0.02977 0.02971 2.80512 D10 0.00316 -0.00001 0.00000 -0.03643 -0.03642 -0.03326 D11 -2.03863 -0.00001 0.00000 -0.03729 -0.03729 -2.07592 D12 2.20589 -0.00001 0.00000 -0.03553 -0.03556 2.17033 D13 2.04540 0.00000 0.00000 -0.03874 -0.03873 2.00667 D14 0.00360 -0.00001 0.00000 -0.03959 -0.03960 -0.03599 D15 -2.03505 -0.00001 0.00000 -0.03784 -0.03787 -2.07293 D16 -2.19947 -0.00001 0.00000 -0.03646 -0.03641 -2.23587 D17 2.04192 -0.00001 0.00000 -0.03731 -0.03727 2.00465 D18 0.00326 -0.00001 0.00000 -0.03555 -0.03555 -0.03229 D19 -2.93705 -0.00001 0.00000 0.02829 0.02826 -2.90880 D20 1.09675 0.00000 0.00000 0.03303 0.03294 1.12970 D21 -0.84308 0.00001 0.00000 0.03075 0.03069 -0.81239 D22 -0.87763 -0.00001 0.00000 0.02913 0.02914 -0.84849 D23 -3.12701 0.00000 0.00000 0.03387 0.03383 -3.09318 D24 1.21634 0.00001 0.00000 0.03159 0.03158 1.24791 D25 1.23736 0.00000 0.00000 0.03063 0.03066 1.26802 D26 -1.01202 0.00001 0.00000 0.03536 0.03535 -0.97667 D27 -2.95185 0.00003 0.00000 0.03309 0.03309 -2.91876 D28 -0.60873 -0.00001 0.00000 -0.00292 -0.00290 -0.61163 D29 2.78156 0.00001 0.00000 -0.00247 -0.00241 2.77915 D30 1.17742 -0.00002 0.00000 -0.00032 -0.00046 1.17696 D31 -1.71547 0.00000 0.00000 0.00013 0.00003 -1.71544 D32 2.95735 -0.00001 0.00000 0.00378 0.00374 2.96109 D33 0.06445 0.00001 0.00000 0.00423 0.00423 0.06869 D34 1.16756 0.00001 0.00000 0.02194 0.02182 1.18938 D35 -3.04760 0.00001 0.00000 0.02242 0.02233 -3.02527 D36 -1.03776 0.00002 0.00000 0.02237 0.02231 -1.01545 D37 2.97547 -0.00001 0.00000 0.02168 0.02163 2.99711 D38 -1.23969 -0.00001 0.00000 0.02216 0.02215 -1.21754 D39 0.77015 0.00000 0.00000 0.02211 0.02213 0.79228 D40 -0.57512 -0.00001 0.00000 0.02512 0.02511 -0.55001 D41 1.49290 0.00000 0.00000 0.02561 0.02563 1.51853 D42 -2.78044 0.00000 0.00000 0.02555 0.02561 -2.75483 D43 -1.10108 -0.00001 0.00000 0.03293 0.03301 -1.06807 D44 2.93329 0.00000 0.00000 0.02943 0.02946 2.96275 D45 0.83903 0.00001 0.00000 0.03210 0.03217 0.87120 D46 3.12240 -0.00001 0.00000 0.03607 0.03610 -3.12468 D47 0.87359 0.00000 0.00000 0.03257 0.03255 0.90614 D48 -1.22067 0.00002 0.00000 0.03524 0.03526 -1.18541 D49 1.00717 -0.00001 0.00000 0.03565 0.03567 1.04284 D50 -1.24164 0.00000 0.00000 0.03215 0.03212 -1.20952 D51 2.94728 0.00002 0.00000 0.03483 0.03483 2.98211 D52 -2.78066 -0.00001 0.00000 -0.00600 -0.00606 -2.78672 D53 0.60931 0.00001 0.00000 0.00015 0.00014 0.60945 D54 1.71581 0.00000 0.00000 -0.00542 -0.00532 1.71049 D55 -1.17741 0.00002 0.00000 0.00073 0.00088 -1.17653 D56 -0.06481 0.00000 0.00000 -0.00344 -0.00344 -0.06824 D57 -2.95802 0.00002 0.00000 0.00272 0.00276 -2.95526 D58 0.00273 0.00000 0.00000 -0.03961 -0.03960 -0.03687 D59 1.81919 0.00001 0.00000 -0.02604 -0.02610 1.79309 D60 -1.79512 0.00005 0.00000 -0.02773 -0.02775 -1.82287 D61 -1.81503 -0.00002 0.00000 -0.02824 -0.02817 -1.84320 D62 0.00143 0.00000 0.00000 -0.01467 -0.01467 -0.01324 D63 2.67031 0.00003 0.00000 -0.01636 -0.01632 2.65399 D64 1.79832 -0.00003 0.00000 -0.02690 -0.02687 1.77145 D65 -2.66840 -0.00002 0.00000 -0.01333 -0.01337 -2.68178 D66 0.00047 0.00002 0.00000 -0.01502 -0.01502 -0.01455 D67 -1.26180 -0.00001 0.00000 0.01904 0.01882 -1.24298 D68 1.85968 -0.00003 0.00000 0.01836 0.01809 1.87778 D69 0.38260 0.00000 0.00000 0.01685 0.01689 0.39948 D70 -2.77911 -0.00001 0.00000 0.01617 0.01616 -2.76295 D71 3.09070 0.00000 0.00000 0.01447 0.01455 3.10524 D72 -0.07100 -0.00001 0.00000 0.01378 0.01382 -0.05719 D73 1.25990 -0.00001 0.00000 0.01435 0.01457 1.27447 D74 -1.86157 -0.00002 0.00000 0.01458 0.01485 -1.84673 D75 -3.09149 -0.00001 0.00000 0.01074 0.01066 -3.08083 D76 0.07023 -0.00002 0.00000 0.01097 0.01093 0.08116 D77 -0.38440 0.00002 0.00000 0.00980 0.00977 -0.37463 D78 2.77731 0.00001 0.00000 0.01004 0.01005 2.78736 D79 0.00071 0.00000 0.00000 -0.01129 -0.01128 -0.01057 D80 2.89537 -0.00002 0.00000 -0.01176 -0.01180 2.88357 D81 -2.89427 0.00002 0.00000 -0.00515 -0.00511 -2.89938 D82 0.00038 0.00000 0.00000 -0.00563 -0.00563 -0.00525 D83 0.11768 0.00000 0.00000 -0.00675 -0.00684 0.11084 D84 -3.04183 -0.00001 0.00000 -0.00736 -0.00748 -3.04931 D85 -0.11741 0.00001 0.00000 -0.00196 -0.00187 -0.11928 D86 3.04210 0.00000 0.00000 -0.00176 -0.00163 3.04048 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.111506 0.001800 NO RMS Displacement 0.028169 0.001200 NO Predicted change in Energy=-3.102521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972385 0.845234 1.495762 2 6 0 -1.421215 1.403582 0.156943 3 6 0 -1.456529 -1.320011 0.217314 4 6 0 -0.967330 -0.713028 1.521668 5 1 0 -1.694830 1.200171 2.223039 6 1 0 -1.660717 -1.047284 2.285912 7 6 0 0.304167 0.670778 -1.110872 8 1 0 -0.001667 1.313699 -1.900568 9 6 0 0.259960 -0.700000 -1.110685 10 1 0 -0.097056 -1.322333 -1.895700 11 1 0 -1.345100 -2.384377 0.126203 12 1 0 -1.279750 2.458708 0.015379 13 6 0 -2.396883 -0.660988 -0.529322 14 1 0 -2.981266 -1.196951 -1.252383 15 6 0 -2.374928 0.735925 -0.565529 16 6 0 1.391525 1.091300 -0.196330 17 6 0 1.328862 -1.196716 -0.213447 18 8 0 1.804919 2.172991 0.083043 19 8 0 1.686565 -2.303882 0.041338 20 8 0 1.908027 -0.072283 0.376090 21 1 0 -2.938678 1.252254 -1.318594 22 1 0 -0.018665 1.253907 1.792276 23 1 0 -0.000890 -1.102639 1.800700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518433 0.000000 3 C 2.560685 2.724491 0.000000 4 C 1.558485 2.559008 1.519567 0.000000 5 H 1.084822 2.094038 3.229712 2.163679 0.000000 6 H 2.163275 3.255244 2.096466 1.084704 2.248594 7 C 2.907673 2.263029 2.971088 3.234484 3.923163 8 H 3.563258 2.501309 3.679466 4.092899 4.459128 9 C 3.271084 2.976288 2.257062 2.904426 4.306457 10 H 4.119049 3.660239 2.512568 3.578691 5.087231 11 H 3.527746 3.788848 1.074054 2.209851 4.167496 12 H 2.211178 1.073938 3.788238 3.525113 2.574873 13 C 2.898080 2.384394 1.369687 2.500578 3.395922 14 H 3.969689 3.344060 2.121315 3.462005 4.413579 15 C 2.495596 1.370146 2.383940 2.904684 2.907606 16 C 2.917498 2.851987 3.754588 3.430934 3.923109 17 C 3.519473 3.802850 2.821199 2.918403 4.563359 18 O 3.387054 3.317438 4.780809 4.252542 4.215947 19 O 4.370617 4.839107 3.298183 3.430066 5.335920 20 O 3.223705 3.648295 3.591973 3.160787 4.243929 21 H 3.457250 2.121981 3.342503 3.976887 3.754069 22 H 1.079127 2.159598 3.342606 2.200460 1.731465 23 H 2.197953 3.316686 2.161769 1.078732 2.889764 6 7 8 9 10 6 H 0.000000 7 C 4.283765 0.000000 8 H 5.084614 1.063251 0.000000 9 C 3.917458 1.371491 2.178841 0.000000 10 H 4.472870 2.179318 2.637762 1.063488 0.000000 11 H 2.559644 3.685702 4.425876 2.635002 2.602622 12 H 4.194334 2.640820 2.572041 3.690009 4.398552 13 C 2.935423 3.067160 3.393636 2.719986 2.755643 14 H 3.779654 3.781866 3.949876 3.282162 2.957743 15 C 3.438117 2.734811 2.783616 3.049871 3.345815 16 C 4.477862 1.481746 2.212435 2.307648 3.305957 17 C 3.899578 2.311473 3.304371 1.481322 2.208846 18 O 5.218567 2.436049 2.817241 3.473610 4.444123 19 O 4.221545 3.476667 4.439371 2.436143 2.810135 20 O 4.163409 2.309884 3.278879 2.306654 3.277806 21 H 4.462457 3.301107 2.994746 3.753107 3.877675 22 H 2.869754 2.978679 3.693367 3.510352 4.499370 23 H 1.730179 3.422764 4.420189 2.950648 3.704171 11 12 13 14 15 11 H 0.000000 12 H 4.844794 0.000000 13 C 2.122741 3.358152 0.000000 14 H 2.446941 4.226846 1.073116 0.000000 15 C 3.357875 2.122463 1.397554 2.139024 0.000000 16 C 4.435478 3.008378 4.187294 5.047043 3.801153 17 C 2.945501 4.496593 3.777295 4.433576 4.192509 18 O 5.540224 3.098612 5.105053 6.003953 4.467318 19 O 3.033920 5.610879 4.438390 4.968668 5.109251 20 O 3.998881 4.086313 4.438309 5.274655 4.459098 21 H 4.225164 2.446846 2.139389 2.450471 1.073087 22 H 4.215725 2.489828 3.835695 4.904453 3.373355 23 H 2.500738 4.184023 3.371178 4.267652 3.823011 16 17 18 19 20 16 C 0.000000 17 C 2.288938 0.000000 18 O 1.191218 3.416060 0.000000 19 O 3.416255 1.191085 4.478632 0.000000 20 O 1.395839 1.395469 2.266664 2.267408 0.000000 21 H 4.476163 5.042887 5.031308 5.990692 5.302537 22 H 2.443283 3.441556 2.663016 4.316417 2.734320 23 H 3.277242 2.415342 4.115950 2.717691 2.595209 21 22 23 21 H 0.000000 22 H 4.266613 0.000000 23 H 4.889388 2.356628 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 -0.984710 0.819532 1.416532 2 6 0 -1.422639 1.337092 0.057859 3 6 0 -1.321844 -1.383764 0.156002 4 6 0 -0.901578 -0.735986 1.464759 5 1 0 -1.744742 1.146467 2.118177 6 1 0 -1.598796 -1.095339 2.213981 7 6 0 0.373247 0.677014 -1.150607 8 1 0 0.058050 1.293349 -1.957629 9 6 0 0.398454 -0.694120 -1.132135 10 1 0 0.096033 -1.343840 -1.917891 11 1 0 -1.154147 -2.442146 0.083213 12 1 0 -1.330730 2.396158 -0.094703 13 6 0 -2.272536 -0.783141 -0.625968 14 1 0 -2.808085 -1.357407 -1.357394 15 6 0 -2.320247 0.612497 -0.681438 16 6 0 1.411269 1.164087 -0.212075 17 6 0 1.464949 -1.124180 -0.198350 18 8 0 1.761233 2.268931 0.063324 19 8 0 1.870749 -2.208322 0.082088 20 8 0 1.969347 0.035767 0.391090 21 1 0 -2.887570 1.089737 -1.457262 22 1 0 -0.061780 1.280049 1.733770 23 1 0 0.074935 -1.072226 1.776249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027057 0.9007159 0.6865273 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3207319913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.011479 0.000049 -0.012905 Ang= 1.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603557308 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0019 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 -0.000167905 0.000056684 -0.000090363 2 6 -0.000338035 0.000087347 0.000009851 3 6 0.000497150 -0.000455007 0.000683290 4 6 -0.000120592 -0.000112386 0.000004429 5 1 0.000052943 -0.000025789 0.000121902 6 1 -0.000063989 0.000032728 -0.000036243 7 6 -0.000071246 0.000926441 0.000174437 8 1 -0.000072452 0.000256226 0.000157790 9 6 0.000211233 -0.002388688 -0.000474192 10 1 -0.000047613 0.000101752 0.000044682 11 1 -0.000038193 0.000017691 -0.000230010 12 1 0.000025028 -0.000020653 -0.000088439 13 6 -0.000112688 0.000442186 -0.000495699 14 1 -0.000086880 -0.000069890 0.000073287 15 6 0.000360918 0.000391833 0.000095086 16 6 -0.000011067 0.000386569 0.000244423 17 6 0.000007958 0.000384063 0.000075021 18 8 0.000095128 -0.000021069 -0.000073561 19 8 -0.000038526 0.000010549 -0.000028947 20 8 -0.000054385 0.000050333 -0.000059069 21 1 -0.000161657 -0.000031641 0.000035253 22 1 0.000182990 -0.000053759 -0.000192364 23 1 -0.000048118 0.000034481 0.000049435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388688 RMS 0.000369857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415365 RMS 0.000157748 Search for a saddle point. Step number 36 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 22 23 27 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03712 0.00098 0.00325 0.00925 0.01151 Eigenvalues --- 0.01685 0.01784 0.02090 0.02359 0.02870 Eigenvalues --- 0.03005 0.03411 0.03772 0.04214 0.04349 Eigenvalues --- 0.04577 0.04718 0.04761 0.04902 0.05028 Eigenvalues --- 0.05419 0.05690 0.06254 0.06606 0.07807 Eigenvalues --- 0.08107 0.08362 0.09273 0.09689 0.10870 Eigenvalues --- 0.12071 0.12497 0.12596 0.13492 0.15114 Eigenvalues --- 0.17529 0.17833 0.21392 0.22484 0.24074 Eigenvalues --- 0.24530 0.25261 0.25668 0.26675 0.31204 Eigenvalues --- 0.33306 0.34184 0.36955 0.37533 0.37653 Eigenvalues --- 0.37970 0.38154 0.38209 0.38350 0.38491 Eigenvalues --- 0.38502 0.40076 0.40244 0.42097 0.44219 Eigenvalues --- 0.63546 1.03413 1.04856 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55379 0.44318 -0.19052 0.18314 0.15949 D28 D52 R15 D40 D53 1 0.14823 -0.14736 -0.14084 0.14037 -0.13875 RFO step: Lambda0=9.781510622D-07 Lambda=-6.67287251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02420168 RMS(Int)= 0.00020921 Iteration 2 RMS(Cart)= 0.00027336 RMS(Int)= 0.00005841 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86942 -0.00002 0.00000 0.00065 0.00066 2.87009 R2 2.94511 0.00012 0.00000 0.00063 0.00065 2.94576 R3 2.05002 0.00004 0.00000 -0.00008 -0.00008 2.04994 R4 2.03925 0.00009 0.00000 -0.00026 -0.00026 2.03899 R5 4.27650 -0.00009 0.00000 -0.00397 -0.00398 4.27252 R6 2.02945 -0.00001 0.00000 0.00007 0.00007 2.02952 R7 2.58920 -0.00021 0.00000 -0.00031 -0.00030 2.58890 R8 2.87157 -0.00008 0.00000 -0.00133 -0.00132 2.87024 R9 4.26523 0.00000 0.00000 0.00647 0.00646 4.27169 R10 2.02967 0.00000 0.00000 -0.00013 -0.00013 2.02954 R11 2.58833 0.00063 0.00000 0.00072 0.00074 2.58907 R12 2.04979 0.00001 0.00000 0.00013 0.00013 2.04992 R13 2.03851 -0.00004 0.00000 0.00043 0.00043 2.03894 R14 2.00925 0.00006 0.00000 0.00013 0.00013 2.00938 R15 2.59174 0.00142 0.00000 0.00335 0.00330 2.59504 R16 2.80009 0.00011 0.00000 -0.00055 -0.00055 2.79954 R17 2.00970 -0.00008 0.00000 -0.00035 -0.00035 2.00935 R18 2.79929 -0.00015 0.00000 0.00022 0.00023 2.79952 R19 2.02790 0.00003 0.00000 0.00006 0.00006 2.02795 R20 2.64099 0.00026 0.00000 -0.00003 -0.00001 2.64099 R21 2.02784 0.00004 0.00000 0.00012 0.00012 2.02796 R22 2.25108 0.00000 0.00000 -0.00008 -0.00008 2.25099 R23 2.63775 0.00004 0.00000 -0.00062 -0.00062 2.63713 R24 2.25082 -0.00003 0.00000 0.00014 0.00014 2.25097 R25 2.63705 0.00018 0.00000 0.00006 0.00006 2.63712 A1 1.96414 0.00016 0.00000 0.00103 0.00087 1.96501 A2 1.84829 -0.00001 0.00000 0.00152 0.00156 1.84986 A3 1.94362 -0.00007 0.00000 0.00058 0.00064 1.94426 A4 1.89458 -0.00009 0.00000 -0.00054 -0.00048 1.89410 A5 1.95112 -0.00006 0.00000 -0.00207 -0.00205 1.94907 A6 1.85506 0.00007 0.00000 -0.00043 -0.00046 1.85460 A7 1.72089 -0.00007 0.00000 0.00003 -0.00004 1.72084 A8 2.02479 0.00007 0.00000 -0.00037 -0.00034 2.02445 A9 2.08459 -0.00003 0.00000 0.00280 0.00276 2.08735 A10 1.71516 -0.00004 0.00000 -0.00114 -0.00107 1.71410 A11 1.64837 0.00006 0.00000 -0.00420 -0.00423 1.64414 A12 2.09548 -0.00002 0.00000 -0.00016 -0.00016 2.09532 A13 1.72186 0.00012 0.00000 -0.00043 -0.00052 1.72134 A14 2.02112 0.00012 0.00000 0.00307 0.00310 2.02422 A15 2.09064 -0.00021 0.00000 -0.00300 -0.00303 2.08761 A16 1.71470 -0.00012 0.00000 -0.00069 -0.00061 1.71409 A17 1.64007 -0.00002 0.00000 0.00343 0.00341 1.64348 A18 2.09647 0.00009 0.00000 -0.00110 -0.00110 2.09537 A19 1.96500 0.00004 0.00000 0.00029 0.00013 1.96513 A20 1.89415 -0.00007 0.00000 -0.00014 -0.00007 1.89408 A21 1.94801 0.00001 0.00000 0.00079 0.00082 1.94883 A22 1.85032 0.00006 0.00000 -0.00059 -0.00054 1.84978 A23 1.94570 -0.00006 0.00000 -0.00120 -0.00115 1.94455 A24 1.85371 0.00002 0.00000 0.00084 0.00081 1.85452 A25 1.57178 -0.00016 0.00000 0.00649 0.00657 1.57835 A26 1.87444 0.00008 0.00000 0.00064 0.00040 1.87483 A27 1.69292 0.00005 0.00000 -0.01081 -0.01070 1.68221 A28 2.20830 0.00013 0.00000 0.00135 0.00139 2.20969 A29 2.09195 -0.00010 0.00000 -0.00245 -0.00245 2.08950 A30 1.88307 -0.00001 0.00000 0.00194 0.00192 1.88500 A31 1.87460 -0.00027 0.00000 -0.00005 -0.00029 1.87431 A32 1.58906 0.00011 0.00000 -0.00894 -0.00886 1.58020 A33 1.67124 0.00017 0.00000 0.00941 0.00953 1.68077 A34 2.20880 0.00006 0.00000 0.00058 0.00061 2.20941 A35 1.88806 -0.00027 0.00000 -0.00300 -0.00302 1.88504 A36 2.08646 0.00022 0.00000 0.00320 0.00320 2.08967 A37 2.09539 -0.00005 0.00000 0.00034 0.00036 2.09575 A38 2.07632 0.00004 0.00000 0.00057 0.00052 2.07684 A39 2.08325 0.00005 0.00000 0.00031 0.00032 2.08357 A40 2.07640 0.00004 0.00000 0.00048 0.00043 2.07683 A41 2.09585 0.00008 0.00000 0.00003 0.00005 2.09590 A42 2.08388 -0.00010 0.00000 -0.00041 -0.00039 2.08349 A43 2.28780 0.00010 0.00000 0.00034 0.00035 2.28815 A44 1.86301 -0.00013 0.00000 -0.00118 -0.00121 1.86180 A45 2.13220 0.00004 0.00000 0.00086 0.00087 2.13307 A46 2.28891 -0.00010 0.00000 -0.00079 -0.00078 2.28813 A47 1.85999 0.00010 0.00000 0.00177 0.00175 1.86174 A48 2.13411 -0.00001 0.00000 -0.00097 -0.00097 2.13315 A49 1.92290 0.00031 0.00000 0.00038 0.00037 1.92328 D1 -1.14857 -0.00007 0.00000 -0.01964 -0.01954 -1.16812 D2 -2.95731 0.00000 0.00000 -0.01824 -0.01821 -2.97551 D3 0.59848 -0.00005 0.00000 -0.02386 -0.02385 0.57463 D4 3.06730 -0.00004 0.00000 -0.02050 -0.02043 3.04688 D5 1.25857 0.00002 0.00000 -0.01910 -0.01909 1.23948 D6 -1.46883 -0.00002 0.00000 -0.02472 -0.02473 -1.49356 D7 1.05807 -0.00008 0.00000 -0.02114 -0.02109 1.03698 D8 -0.75066 -0.00001 0.00000 -0.01974 -0.01975 -0.77041 D9 2.80512 -0.00006 0.00000 -0.02535 -0.02539 2.77973 D10 -0.03326 0.00010 0.00000 0.03123 0.03124 -0.00202 D11 -2.07592 0.00005 0.00000 0.03187 0.03187 -2.04405 D12 2.17033 0.00007 0.00000 0.03048 0.03046 2.20078 D13 2.00667 0.00013 0.00000 0.03336 0.03337 2.04004 D14 -0.03599 0.00007 0.00000 0.03401 0.03401 -0.00198 D15 -2.07293 0.00009 0.00000 0.03262 0.03259 -2.04034 D16 -2.23587 0.00012 0.00000 0.03130 0.03133 -2.20454 D17 2.00465 0.00006 0.00000 0.03194 0.03197 2.03662 D18 -0.03229 0.00008 0.00000 0.03055 0.03055 -0.00173 D19 -2.90880 0.00003 0.00000 -0.02402 -0.02405 -2.93285 D20 1.12970 -0.00007 0.00000 -0.02825 -0.02832 1.10138 D21 -0.81239 -0.00010 0.00000 -0.02636 -0.02640 -0.83879 D22 -0.84849 0.00007 0.00000 -0.02469 -0.02468 -0.87317 D23 -3.09318 -0.00002 0.00000 -0.02892 -0.02894 -3.12212 D24 1.24791 -0.00005 0.00000 -0.02702 -0.02703 1.22089 D25 1.26802 0.00005 0.00000 -0.02597 -0.02594 1.24208 D26 -0.97667 -0.00004 0.00000 -0.03019 -0.03021 -1.00688 D27 -2.91876 -0.00007 0.00000 -0.02830 -0.02829 -2.94705 D28 -0.61163 0.00006 0.00000 0.00211 0.00212 -0.60951 D29 2.77915 -0.00001 0.00000 0.00176 0.00180 2.78095 D30 1.17696 0.00001 0.00000 0.00021 0.00011 1.17707 D31 -1.71544 -0.00006 0.00000 -0.00014 -0.00021 -1.71565 D32 2.96109 -0.00001 0.00000 -0.00372 -0.00375 2.95734 D33 0.06869 -0.00007 0.00000 -0.00407 -0.00407 0.06462 D34 1.18938 0.00004 0.00000 -0.01857 -0.01866 1.17072 D35 -3.02527 0.00002 0.00000 -0.01895 -0.01902 -3.04429 D36 -1.01545 0.00004 0.00000 -0.01890 -0.01894 -1.03439 D37 2.99711 0.00001 0.00000 -0.01876 -0.01879 2.97832 D38 -1.21754 -0.00001 0.00000 -0.01913 -0.01914 -1.23669 D39 0.79228 0.00001 0.00000 -0.01908 -0.01907 0.77321 D40 -0.55001 0.00005 0.00000 -0.02160 -0.02161 -0.57161 D41 1.51853 0.00003 0.00000 -0.02198 -0.02196 1.49657 D42 -2.75483 0.00005 0.00000 -0.02193 -0.02189 -2.77672 D43 -1.06807 0.00011 0.00000 -0.02829 -0.02822 -1.09629 D44 2.96275 0.00008 0.00000 -0.02515 -0.02513 2.93762 D45 0.87120 -0.00017 0.00000 -0.02799 -0.02794 0.84326 D46 -3.12468 -0.00002 0.00000 -0.03120 -0.03117 3.12733 D47 0.90614 -0.00005 0.00000 -0.02807 -0.02808 0.87806 D48 -1.18541 -0.00030 0.00000 -0.03091 -0.03089 -1.21631 D49 1.04284 -0.00009 0.00000 -0.03069 -0.03067 1.01217 D50 -1.20952 -0.00012 0.00000 -0.02756 -0.02758 -1.23710 D51 2.98211 -0.00037 0.00000 -0.03039 -0.03039 2.95172 D52 -2.78672 0.00005 0.00000 0.00535 0.00530 -2.78142 D53 0.60945 -0.00008 0.00000 -0.00011 -0.00012 0.60933 D54 1.71049 -0.00003 0.00000 0.00438 0.00446 1.71495 D55 -1.17653 -0.00017 0.00000 -0.00108 -0.00097 -1.17749 D56 -0.06824 0.00010 0.00000 0.00332 0.00332 -0.06493 D57 -2.95526 -0.00004 0.00000 -0.00214 -0.00211 -2.95737 D58 -0.03687 -0.00007 0.00000 0.03389 0.03390 -0.00297 D59 1.79309 -0.00012 0.00000 0.02208 0.02203 1.81512 D60 -1.82287 -0.00004 0.00000 0.02452 0.02450 -1.79837 D61 -1.84320 0.00002 0.00000 0.02398 0.02404 -1.81916 D62 -0.01324 -0.00004 0.00000 0.01217 0.01217 -0.00107 D63 2.65399 0.00004 0.00000 0.01461 0.01464 2.66863 D64 1.77145 0.00002 0.00000 0.02277 0.02280 1.79425 D65 -2.68178 -0.00004 0.00000 0.01096 0.01093 -2.67084 D66 -0.01455 0.00004 0.00000 0.01340 0.01340 -0.00115 D67 -1.24298 0.00004 0.00000 -0.01617 -0.01633 -1.25931 D68 1.87778 0.00011 0.00000 -0.01542 -0.01562 1.86216 D69 0.39948 -0.00014 0.00000 -0.01533 -0.01531 0.38418 D70 -2.76295 -0.00007 0.00000 -0.01459 -0.01460 -2.77754 D71 3.10524 -0.00007 0.00000 -0.01311 -0.01305 3.09219 D72 -0.05719 0.00000 0.00000 -0.01236 -0.01234 -0.06952 D73 1.27447 0.00019 0.00000 -0.01225 -0.01209 1.26238 D74 -1.84673 0.00022 0.00000 -0.01262 -0.01242 -1.85915 D75 -3.08083 -0.00009 0.00000 -0.00935 -0.00940 -3.09024 D76 0.08116 -0.00007 0.00000 -0.00971 -0.00974 0.07142 D77 -0.37463 -0.00006 0.00000 -0.00778 -0.00780 -0.38243 D78 2.78736 -0.00003 0.00000 -0.00815 -0.00814 2.77923 D79 -0.01057 0.00003 0.00000 0.00991 0.00992 -0.00065 D80 2.88357 0.00012 0.00000 0.01033 0.01030 2.89387 D81 -2.89938 -0.00009 0.00000 0.00449 0.00453 -2.89485 D82 -0.00525 0.00000 0.00000 0.00490 0.00491 -0.00034 D83 0.11084 -0.00002 0.00000 0.00619 0.00613 0.11697 D84 -3.04931 0.00004 0.00000 0.00685 0.00676 -3.04255 D85 -0.11928 0.00002 0.00000 0.00156 0.00163 -0.11765 D86 3.04048 0.00005 0.00000 0.00124 0.00134 3.04181 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.095412 0.001800 NO RMS Displacement 0.024199 0.001200 NO Predicted change in Energy=-3.413623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955096 0.827220 1.496645 2 6 0 -1.411645 1.399134 0.165787 3 6 0 -1.466944 -1.325677 0.208533 4 6 0 -0.985191 -0.731137 1.520551 5 1 0 -1.656425 1.196866 2.237082 6 1 0 -1.698346 -1.050535 2.272963 7 6 0 0.297370 0.667125 -1.120756 8 1 0 -0.020696 1.297316 -1.915953 9 6 0 0.267538 -0.705657 -1.101778 10 1 0 -0.078973 -1.342904 -1.879248 11 1 0 -1.362542 -2.389816 0.107782 12 1 0 -1.263759 2.454355 0.031379 13 6 0 -2.399856 -0.654081 -0.536949 14 1 0 -2.986395 -1.180299 -1.265448 15 6 0 -2.371230 0.742999 -0.559157 16 6 0 1.385036 1.113950 -0.219626 17 6 0 1.336331 -1.174323 -0.189253 18 8 0 1.795071 2.203524 0.032553 19 8 0 1.700210 -2.273283 0.091364 20 8 0 1.906930 -0.034088 0.377939 21 1 0 -2.935979 1.269307 -1.304613 22 1 0 0.012818 1.211469 1.778979 23 1 0 -0.032095 -1.143408 1.813460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518784 0.000000 3 C 2.560505 2.725708 0.000000 4 C 1.558830 2.560332 1.518867 0.000000 5 H 1.084780 2.095493 3.242552 2.163600 0.000000 6 H 2.163574 3.243958 2.095500 1.084771 2.248078 7 C 2.906043 2.260920 2.975075 3.252169 3.920843 8 H 3.569302 2.505743 3.672216 4.105415 4.464683 9 C 3.255203 2.975991 2.260479 2.906301 4.297582 10 H 4.107759 3.671098 2.507107 3.571291 5.087530 11 H 3.527644 3.789712 1.073984 2.211227 4.181456 12 H 2.211299 1.073977 3.789632 3.527405 2.569161 13 C 2.901221 2.384552 1.370077 2.498103 3.416715 14 H 3.973092 3.343912 2.121906 3.459531 4.437054 15 C 2.497769 1.369985 2.384639 2.901614 2.921625 16 C 2.916165 2.837482 3.777419 3.471389 3.910598 17 C 3.478371 3.781549 2.835400 2.917072 4.523961 18 O 3.406053 3.308750 4.809051 4.307694 4.217361 19 O 4.317242 4.814128 3.307952 3.410596 5.283279 20 O 3.191324 3.621060 3.616618 3.186817 4.203470 21 H 3.459246 2.121915 3.343893 3.973525 3.766445 22 H 1.078989 2.160255 3.330632 2.199210 1.731024 23 H 2.199017 3.329040 2.160511 1.078961 2.880067 6 7 8 9 10 6 H 0.000000 7 C 4.295412 0.000000 8 H 5.086642 1.063318 0.000000 9 C 3.920780 1.373237 2.181252 0.000000 10 H 4.466397 2.181092 2.641119 1.063303 0.000000 11 H 2.567965 3.689106 4.414861 2.637535 2.586863 12 H 4.183039 2.637940 2.583805 3.689795 4.412867 13 C 2.923165 3.059648 3.371944 2.727029 2.768166 14 H 3.767792 3.770547 3.918815 3.292439 2.975953 15 C 3.419128 2.728108 2.770049 3.058781 3.368690 16 C 4.517216 1.481454 2.210708 2.310403 3.306629 17 C 3.909871 2.310427 3.306360 1.481441 2.210789 18 O 5.273737 2.435929 2.813342 3.476118 4.443442 19 O 4.219558 3.476089 4.442974 2.435895 2.813255 20 O 4.197892 2.308348 3.278768 2.308283 3.278979 21 H 4.439870 3.294081 2.978824 3.768839 3.913609 22 H 2.879022 2.964075 3.696080 3.469728 4.462720 23 H 1.730942 3.463554 4.457105 2.963110 3.698390 11 12 13 14 15 11 H 0.000000 12 H 4.845780 0.000000 13 C 2.122375 3.357988 0.000000 14 H 2.446547 4.226103 1.073147 0.000000 15 C 3.358093 2.122255 1.397549 2.139240 0.000000 16 C 4.464612 2.979229 4.189515 5.046458 3.789779 17 C 2.974822 4.469502 3.788224 4.454682 4.190342 18 O 5.574491 3.069097 5.107607 5.999790 4.454360 19 O 3.065012 5.580257 4.452767 4.999982 5.108596 20 O 4.038798 4.045457 4.446326 5.287642 4.447996 21 H 4.226079 2.446536 2.139195 2.450438 1.073148 22 H 4.201639 2.495699 3.829464 4.897384 3.371947 23 H 2.496590 4.199608 3.371966 4.267192 3.828759 16 17 18 19 20 16 C 0.000000 17 C 2.288993 0.000000 18 O 1.191173 3.416064 0.000000 19 O 3.416050 1.191161 4.478198 0.000000 20 O 1.395510 1.395502 2.266872 2.266904 0.000000 21 H 4.457859 5.046582 5.004359 5.999412 5.289952 22 H 2.426297 3.364168 2.685257 4.223604 2.664955 23 H 3.352218 2.425779 4.208577 2.691303 2.655396 21 22 23 21 H 0.000000 22 H 4.267000 0.000000 23 H 4.896541 2.355558 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 -0.944794 0.782692 1.439420 2 6 0 -1.377051 1.360709 0.103099 3 6 0 -1.368447 -1.364973 0.111173 4 6 0 -0.938328 -0.776119 1.443542 5 1 0 -1.675410 1.126220 2.163945 6 1 0 -1.664645 -1.121821 2.171334 7 6 0 0.384659 0.685653 -1.142870 8 1 0 0.074251 1.318322 -1.939124 9 6 0 0.387096 -0.687581 -1.141415 10 1 0 0.078029 -1.322793 -1.936146 11 1 0 -1.235854 -2.424983 0.000540 12 1 0 -1.250665 2.420753 -0.014211 13 6 0 -2.295676 -0.706016 -0.652457 14 1 0 -2.848643 -1.236512 -1.403753 15 6 0 -2.299806 0.691520 -0.656881 16 6 0 1.435425 1.146363 -0.205670 17 6 0 1.440542 -1.142625 -0.204475 18 8 0 1.812026 2.241962 0.071329 19 8 0 1.822481 -2.236224 0.073067 20 8 0 1.967479 0.003360 0.392588 21 1 0 -2.855655 1.213903 -1.411729 22 1 0 0.005296 1.185959 1.753941 23 1 0 0.015677 -1.169572 1.758543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022857 0.9007960 0.6865261 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2730454657 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.009855 -0.000079 0.011017 Ang= -1.69 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591062 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0019 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 0.000000498 -0.000008999 -0.000003718 2 6 0.000040979 -0.000002831 0.000004530 3 6 0.000007237 0.000029698 -0.000023032 4 6 -0.000001625 -0.000005300 -0.000003252 5 1 0.000003121 0.000003434 -0.000000674 6 1 0.000001500 0.000001828 -0.000000334 7 6 -0.000009956 -0.000035192 -0.000017286 8 1 -0.000009883 -0.000022239 -0.000007812 9 6 0.000016975 0.000116176 0.000020787 10 1 0.000003269 -0.000009486 -0.000001571 11 1 0.000014437 0.000003245 -0.000007061 12 1 0.000011477 -0.000001415 0.000012626 13 6 -0.000014214 -0.000027210 0.000024350 14 1 0.000002092 0.000001361 -0.000004163 15 6 -0.000047040 -0.000006359 -0.000010893 16 6 -0.000001189 -0.000003280 -0.000008717 17 6 -0.000004265 -0.000023598 0.000011764 18 8 -0.000001281 0.000001586 -0.000001833 19 8 -0.000008034 -0.000004040 0.000007337 20 8 -0.000010275 -0.000007110 0.000004771 21 1 0.000005428 0.000001571 -0.000004862 22 1 -0.000001549 0.000006166 0.000005059 23 1 0.000002300 -0.000008007 0.000003986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116176 RMS 0.000019325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068437 RMS 0.000009677 Search for a saddle point. Step number 37 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 20 22 23 27 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03651 0.00099 0.00503 0.00930 0.01284 Eigenvalues --- 0.01691 0.01781 0.02056 0.02241 0.02879 Eigenvalues --- 0.03003 0.03398 0.03699 0.04215 0.04304 Eigenvalues --- 0.04579 0.04716 0.04760 0.04903 0.05036 Eigenvalues --- 0.05326 0.05678 0.06090 0.06582 0.07821 Eigenvalues --- 0.08083 0.08342 0.09194 0.09572 0.10876 Eigenvalues --- 0.12076 0.12522 0.12598 0.13498 0.14981 Eigenvalues --- 0.17530 0.17796 0.21381 0.22467 0.24003 Eigenvalues --- 0.24527 0.25229 0.25630 0.26653 0.30956 Eigenvalues --- 0.33256 0.34227 0.36955 0.37516 0.37651 Eigenvalues --- 0.37970 0.38152 0.38205 0.38349 0.38492 Eigenvalues --- 0.38498 0.40080 0.40242 0.42113 0.44156 Eigenvalues --- 0.63513 1.03413 1.04856 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55839 0.43452 -0.19080 0.17655 0.15437 R15 D28 D52 D40 D3 1 -0.14751 0.14641 -0.14472 0.13643 -0.13358 RFO step: Lambda0=2.713730629D-11 Lambda=-4.30957766D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220778 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87009 0.00000 0.00000 0.00006 0.00006 2.87015 R2 2.94576 0.00000 0.00000 0.00000 0.00000 2.94576 R3 2.04994 0.00000 0.00000 -0.00001 -0.00001 2.04993 R4 2.03899 0.00000 0.00000 -0.00003 -0.00003 2.03896 R5 4.27252 0.00000 0.00000 -0.00011 -0.00011 4.27241 R6 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R7 2.58890 0.00003 0.00000 0.00027 0.00028 2.58917 R8 2.87024 0.00000 0.00000 -0.00007 -0.00007 2.87018 R9 4.27169 -0.00002 0.00000 0.00008 0.00008 4.27176 R10 2.02954 0.00000 0.00000 0.00000 0.00000 2.02954 R11 2.58907 -0.00001 0.00000 -0.00002 -0.00002 2.58905 R12 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R13 2.03894 0.00001 0.00000 0.00004 0.00004 2.03898 R14 2.00938 0.00000 0.00000 -0.00002 -0.00002 2.00936 R15 2.59504 -0.00007 0.00000 -0.00029 -0.00029 2.59475 R16 2.79954 -0.00001 0.00000 -0.00005 -0.00005 2.79949 R17 2.00935 0.00001 0.00000 0.00003 0.00003 2.00938 R18 2.79952 0.00000 0.00000 0.00005 0.00005 2.79957 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02795 R20 2.64099 0.00000 0.00000 -0.00002 -0.00002 2.64097 R21 2.02796 0.00000 0.00000 0.00000 0.00000 2.02795 R22 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25098 R23 2.63713 0.00001 0.00000 0.00003 0.00003 2.63716 R24 2.25097 0.00000 0.00000 0.00001 0.00001 2.25098 R25 2.63712 -0.00001 0.00000 -0.00001 -0.00001 2.63711 A1 1.96501 0.00000 0.00000 -0.00001 -0.00001 1.96500 A2 1.84986 0.00000 0.00000 -0.00005 -0.00005 1.84980 A3 1.94426 0.00000 0.00000 0.00017 0.00017 1.94444 A4 1.89410 0.00001 0.00000 -0.00004 -0.00004 1.89407 A5 1.94907 0.00000 0.00000 0.00003 0.00003 1.94910 A6 1.85460 0.00000 0.00000 -0.00012 -0.00012 1.85448 A7 1.72084 -0.00001 0.00000 0.00020 0.00020 1.72104 A8 2.02445 -0.00001 0.00000 -0.00027 -0.00027 2.02418 A9 2.08735 0.00000 0.00000 0.00027 0.00027 2.08763 A10 1.71410 0.00000 0.00000 -0.00015 -0.00014 1.71395 A11 1.64414 0.00001 0.00000 -0.00029 -0.00029 1.64385 A12 2.09532 0.00000 0.00000 0.00010 0.00010 2.09542 A13 1.72134 -0.00001 0.00000 -0.00001 -0.00001 1.72133 A14 2.02422 0.00000 0.00000 -0.00005 -0.00005 2.02418 A15 2.08761 0.00001 0.00000 -0.00015 -0.00015 2.08746 A16 1.71409 0.00000 0.00000 -0.00011 -0.00011 1.71398 A17 1.64348 0.00001 0.00000 0.00048 0.00048 1.64396 A18 2.09537 -0.00001 0.00000 0.00004 0.00004 2.09541 A19 1.96513 0.00000 0.00000 -0.00012 -0.00012 1.96501 A20 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89407 A21 1.94883 0.00000 0.00000 0.00024 0.00024 1.94907 A22 1.84978 0.00000 0.00000 -0.00005 -0.00005 1.84973 A23 1.94455 0.00000 0.00000 -0.00010 -0.00010 1.94445 A24 1.85452 0.00000 0.00000 0.00003 0.00003 1.85455 A25 1.57835 0.00001 0.00000 0.00106 0.00106 1.57942 A26 1.87483 0.00000 0.00000 -0.00046 -0.00046 1.87437 A27 1.68221 -0.00002 0.00000 -0.00078 -0.00078 1.68144 A28 2.20969 -0.00001 0.00000 -0.00027 -0.00027 2.20942 A29 2.08950 0.00001 0.00000 0.00028 0.00028 2.08978 A30 1.88500 0.00000 0.00000 0.00002 0.00002 1.88501 A31 1.87431 0.00001 0.00000 0.00046 0.00045 1.87477 A32 1.58020 0.00000 0.00000 -0.00104 -0.00104 1.57916 A33 1.68077 -0.00003 0.00000 0.00057 0.00057 1.68134 A34 2.20941 -0.00001 0.00000 0.00010 0.00010 2.20951 A35 1.88504 0.00002 0.00000 0.00007 0.00007 1.88511 A36 2.08967 -0.00001 0.00000 -0.00011 -0.00011 2.08956 A37 2.09575 0.00000 0.00000 0.00012 0.00012 2.09587 A38 2.07684 0.00000 0.00000 -0.00013 -0.00013 2.07671 A39 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A40 2.07683 -0.00001 0.00000 -0.00007 -0.00007 2.07676 A41 2.09590 0.00000 0.00000 -0.00011 -0.00011 2.09579 A42 2.08349 0.00001 0.00000 0.00010 0.00010 2.08359 A43 2.28815 0.00000 0.00000 0.00000 0.00000 2.28815 A44 1.86180 0.00000 0.00000 -0.00003 -0.00004 1.86176 A45 2.13307 0.00000 0.00000 0.00003 0.00003 2.13310 A46 2.28813 0.00000 0.00000 0.00004 0.00004 2.28817 A47 1.86174 -0.00001 0.00000 -0.00005 -0.00005 1.86169 A48 2.13315 0.00001 0.00000 0.00000 0.00000 2.13315 A49 1.92328 -0.00001 0.00000 -0.00005 -0.00005 1.92323 D1 -1.16812 0.00000 0.00000 -0.00177 -0.00177 -1.16989 D2 -2.97551 0.00000 0.00000 -0.00164 -0.00164 -2.97715 D3 0.57463 0.00001 0.00000 -0.00192 -0.00192 0.57271 D4 3.04688 0.00000 0.00000 -0.00169 -0.00169 3.04519 D5 1.23948 0.00000 0.00000 -0.00155 -0.00155 1.23793 D6 -1.49356 0.00000 0.00000 -0.00184 -0.00184 -1.49540 D7 1.03698 0.00000 0.00000 -0.00160 -0.00160 1.03538 D8 -0.77041 0.00000 0.00000 -0.00147 -0.00147 -0.77188 D9 2.77973 0.00001 0.00000 -0.00175 -0.00175 2.77798 D10 -0.00202 0.00000 0.00000 0.00280 0.00280 0.00077 D11 -2.04405 0.00000 0.00000 0.00293 0.00293 -2.04112 D12 2.20078 0.00000 0.00000 0.00276 0.00276 2.20355 D13 2.04004 0.00000 0.00000 0.00270 0.00270 2.04274 D14 -0.00198 0.00000 0.00000 0.00284 0.00284 0.00085 D15 -2.04034 0.00000 0.00000 0.00267 0.00267 -2.03767 D16 -2.20454 0.00000 0.00000 0.00255 0.00255 -2.20199 D17 2.03662 0.00000 0.00000 0.00268 0.00268 2.03930 D18 -0.00173 0.00000 0.00000 0.00251 0.00251 0.00078 D19 -2.93285 -0.00001 0.00000 -0.00261 -0.00261 -2.93546 D20 1.10138 0.00000 0.00000 -0.00264 -0.00264 1.09875 D21 -0.83879 0.00001 0.00000 -0.00225 -0.00225 -0.84104 D22 -0.87317 -0.00001 0.00000 -0.00288 -0.00288 -0.87606 D23 -3.12212 -0.00001 0.00000 -0.00291 -0.00291 -3.12503 D24 1.22089 0.00000 0.00000 -0.00252 -0.00252 1.21837 D25 1.24208 -0.00001 0.00000 -0.00286 -0.00286 1.23921 D26 -1.00688 0.00000 0.00000 -0.00289 -0.00289 -1.00976 D27 -2.94705 0.00000 0.00000 -0.00250 -0.00250 -2.94955 D28 -0.60951 -0.00001 0.00000 0.00004 0.00004 -0.60947 D29 2.78095 0.00000 0.00000 0.00039 0.00039 2.78135 D30 1.17707 -0.00001 0.00000 0.00015 0.00015 1.17722 D31 -1.71565 0.00000 0.00000 0.00051 0.00051 -1.71514 D32 2.95734 0.00000 0.00000 -0.00017 -0.00017 2.95717 D33 0.06462 0.00001 0.00000 0.00018 0.00018 0.06480 D34 1.17072 0.00000 0.00000 -0.00181 -0.00181 1.16891 D35 -3.04429 0.00000 0.00000 -0.00191 -0.00191 -3.04620 D36 -1.03439 0.00000 0.00000 -0.00195 -0.00195 -1.03634 D37 2.97832 -0.00001 0.00000 -0.00195 -0.00195 2.97637 D38 -1.23669 -0.00001 0.00000 -0.00206 -0.00206 -1.23874 D39 0.77321 -0.00001 0.00000 -0.00210 -0.00210 0.77111 D40 -0.57161 -0.00001 0.00000 -0.00233 -0.00233 -0.57394 D41 1.49657 -0.00001 0.00000 -0.00244 -0.00244 1.49413 D42 -2.77672 -0.00001 0.00000 -0.00248 -0.00248 -2.77920 D43 -1.09629 -0.00001 0.00000 -0.00270 -0.00270 -1.09899 D44 2.93762 -0.00001 0.00000 -0.00250 -0.00250 2.93512 D45 0.84326 0.00000 0.00000 -0.00230 -0.00230 0.84096 D46 3.12733 -0.00001 0.00000 -0.00262 -0.00262 3.12471 D47 0.87806 0.00000 0.00000 -0.00242 -0.00242 0.87564 D48 -1.21631 0.00001 0.00000 -0.00222 -0.00222 -1.21853 D49 1.01217 0.00000 0.00000 -0.00275 -0.00275 1.00942 D50 -1.23710 0.00000 0.00000 -0.00255 -0.00255 -1.23965 D51 2.95172 0.00002 0.00000 -0.00235 -0.00235 2.94937 D52 -2.78142 0.00000 0.00000 0.00037 0.00037 -2.78105 D53 0.60933 0.00001 0.00000 0.00044 0.00044 0.60977 D54 1.71495 0.00000 0.00000 0.00012 0.00012 1.71507 D55 -1.17749 0.00001 0.00000 0.00020 0.00020 -1.17730 D56 -0.06493 0.00000 0.00000 -0.00005 -0.00005 -0.06498 D57 -2.95737 0.00001 0.00000 0.00002 0.00002 -2.95735 D58 -0.00297 0.00001 0.00000 0.00320 0.00320 0.00023 D59 1.81512 0.00001 0.00000 0.00224 0.00224 1.81736 D60 -1.79837 0.00003 0.00000 0.00234 0.00234 -1.79603 D61 -1.81916 -0.00001 0.00000 0.00229 0.00230 -1.81687 D62 -0.00107 0.00000 0.00000 0.00133 0.00133 0.00027 D63 2.66863 0.00001 0.00000 0.00144 0.00144 2.67006 D64 1.79425 -0.00001 0.00000 0.00214 0.00214 1.79639 D65 -2.67084 0.00000 0.00000 0.00118 0.00118 -2.66966 D66 -0.00115 0.00001 0.00000 0.00129 0.00129 0.00014 D67 -1.25931 -0.00001 0.00000 -0.00208 -0.00208 -1.26139 D68 1.86216 -0.00002 0.00000 -0.00206 -0.00206 1.86010 D69 0.38418 0.00000 0.00000 -0.00125 -0.00125 0.38293 D70 -2.77754 -0.00001 0.00000 -0.00123 -0.00123 -2.77877 D71 3.09219 0.00000 0.00000 -0.00128 -0.00128 3.09091 D72 -0.06952 -0.00001 0.00000 -0.00126 -0.00126 -0.07078 D73 1.26238 -0.00002 0.00000 -0.00173 -0.00173 1.26066 D74 -1.85915 -0.00001 0.00000 -0.00160 -0.00159 -1.86074 D75 -3.09024 -0.00001 0.00000 -0.00099 -0.00099 -3.09123 D76 0.07142 0.00000 0.00000 -0.00086 -0.00086 0.07056 D77 -0.38243 0.00000 0.00000 -0.00084 -0.00084 -0.38327 D78 2.77923 0.00001 0.00000 -0.00071 -0.00071 2.77852 D79 -0.00065 0.00000 0.00000 0.00072 0.00072 0.00008 D80 2.89387 -0.00001 0.00000 0.00034 0.00034 2.89421 D81 -2.89485 0.00001 0.00000 0.00078 0.00078 -2.89408 D82 -0.00034 0.00000 0.00000 0.00039 0.00039 0.00006 D83 0.11697 0.00001 0.00000 0.00071 0.00071 0.11768 D84 -3.04255 0.00000 0.00000 0.00073 0.00073 -3.04182 D85 -0.11765 0.00000 0.00000 0.00006 0.00006 -0.11759 D86 3.04181 0.00000 0.00000 0.00017 0.00017 3.04199 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.009733 0.001800 NO RMS Displacement 0.002208 0.001200 NO Predicted change in Energy=-2.154959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953558 0.825483 1.496866 2 6 0 -1.410757 1.398586 0.166706 3 6 0 -1.467690 -1.326038 0.207620 4 6 0 -0.986705 -0.732816 1.520476 5 1 0 -1.653247 1.196315 2.238255 6 1 0 -1.701683 -1.050944 2.271699 7 6 0 0.296864 0.667015 -1.121834 8 1 0 -0.022366 1.295573 -1.917841 9 6 0 0.268093 -0.705607 -1.100843 10 1 0 -0.077473 -1.344365 -1.877515 11 1 0 -1.363504 -2.390122 0.106044 12 1 0 -1.262277 2.453843 0.033197 13 6 0 -2.400210 -0.653584 -0.537561 14 1 0 -2.986708 -1.178923 -1.266728 15 6 0 -2.371056 0.743494 -0.558511 16 6 0 1.384731 1.115992 -0.222059 17 6 0 1.336640 -1.172197 -0.186926 18 8 0 1.794833 2.206162 0.027402 19 8 0 1.700582 -2.270495 0.096213 20 8 0 1.906755 -0.030651 0.378102 21 1 0 -2.935618 1.270778 -1.303417 22 1 0 0.015391 1.207783 1.778226 23 1 0 -0.034904 -1.147224 1.814665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518817 0.000000 3 C 2.560377 2.725526 0.000000 4 C 1.558830 2.560349 1.518832 0.000000 5 H 1.084776 2.095479 3.243482 2.163569 0.000000 6 H 2.163570 3.242812 2.095436 1.084774 2.248030 7 C 2.906245 2.260863 2.975459 3.254056 3.920878 8 H 3.570480 2.506706 3.671428 4.106864 4.465732 9 C 3.253423 2.975373 2.260520 2.906298 4.296328 10 H 4.106363 3.671548 2.506158 3.570300 5.087011 11 H 3.527400 3.789488 1.073986 2.211167 4.182440 12 H 2.211152 1.073982 3.789474 3.527426 2.568368 13 C 2.901609 2.384619 1.370067 2.497958 3.418367 14 H 3.973511 3.343935 2.121970 3.459412 4.439006 15 C 2.498119 1.370131 2.384531 2.901398 2.922704 16 C 2.916624 2.836504 3.779476 3.475375 3.910104 17 C 3.474319 3.779176 2.836124 2.916541 4.520042 18 O 3.408703 3.308685 4.811753 4.313214 4.218640 19 O 4.311771 4.811191 3.307923 3.408004 5.277811 20 O 3.188415 3.618466 3.618560 3.189070 4.199909 21 H 3.459542 2.121979 3.343875 3.973289 3.767421 22 H 1.078971 2.160394 3.329652 2.199217 1.730928 23 H 2.199203 3.330149 2.160427 1.078984 2.879347 6 7 8 9 10 6 H 0.000000 7 C 4.296701 0.000000 8 H 5.087091 1.063306 0.000000 9 C 3.920882 1.373085 2.180957 0.000000 10 H 4.465437 2.181017 2.640821 1.063319 0.000000 11 H 2.568623 3.689254 4.413514 2.637475 2.584954 12 H 4.181806 2.637758 2.585636 3.689200 4.413724 13 C 2.921948 3.059341 3.370241 2.727606 2.769073 14 H 3.766713 3.769659 3.915916 3.293216 2.977261 15 C 3.417332 2.727816 2.769280 3.059269 3.370378 16 C 4.521106 1.481428 2.210848 2.310274 3.306348 17 C 3.910364 2.310387 3.306486 1.481466 2.210757 18 O 5.279321 2.435903 2.813424 3.475956 4.443026 19 O 4.218465 3.476065 4.443174 2.435947 2.813325 20 O 4.200897 2.308310 3.278983 2.308258 3.278844 21 H 4.437842 3.293394 2.977443 3.769735 3.916319 22 H 2.879880 2.963444 3.697302 3.466115 4.459431 23 H 1.730983 3.467645 4.460831 2.964290 3.697685 11 12 13 14 15 11 H 0.000000 12 H 4.845569 0.000000 13 C 2.122393 3.358088 0.000000 14 H 2.446690 4.226163 1.073147 0.000000 15 C 3.358026 2.122452 1.397539 2.139225 0.000000 16 C 4.466910 2.976852 4.190074 5.046528 3.789181 17 C 2.976567 4.466652 3.788925 4.456159 4.189864 18 O 5.577374 3.067132 5.108397 5.999725 4.453911 19 O 3.066436 5.576905 4.453377 5.001981 5.107937 20 O 4.041747 4.041588 4.447070 5.288665 4.447046 21 H 4.226146 2.446681 2.139244 2.450508 1.073146 22 H 4.200293 2.496042 3.829188 4.897010 3.372096 23 H 2.495869 4.200923 3.372139 4.267216 3.829411 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 O 1.191169 3.416019 0.000000 19 O 3.416044 1.191168 4.478178 0.000000 20 O 1.395526 1.395498 2.266903 2.266908 0.000000 21 H 4.456311 5.046471 5.002318 5.999494 5.288648 22 H 2.425831 3.357354 2.688598 4.215146 2.659196 23 H 3.359428 2.426546 4.217516 2.688257 2.660919 21 22 23 21 H 0.000000 22 H 4.267194 0.000000 23 H 4.897276 2.355825 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 -0.940942 0.779202 1.441737 2 6 0 -1.372190 1.363194 0.107651 3 6 0 -1.373119 -1.362331 0.106601 4 6 0 -0.942064 -0.779627 1.441329 5 1 0 -1.668975 1.124136 2.168185 6 1 0 -1.671210 -1.123893 2.166975 7 6 0 0.386213 0.686761 -1.142131 8 1 0 0.076553 1.320803 -1.937568 9 6 0 0.385645 -0.686323 -1.142283 10 1 0 0.075690 -1.320018 -1.937901 11 1 0 -1.243809 -2.422362 -0.007681 12 1 0 -1.242145 2.423207 -0.005923 13 6 0 -2.298048 -0.697784 -0.654954 14 1 0 -2.852510 -1.223775 -1.408312 15 6 0 -2.297612 0.699755 -0.654387 16 6 0 1.438500 1.144087 -0.205021 17 6 0 1.437421 -1.144877 -0.205139 18 8 0 1.818422 2.238482 0.072186 19 8 0 1.816143 -2.239696 0.072027 20 8 0 1.967240 -0.000692 0.392815 21 1 0 -2.851776 1.226733 -1.407275 22 1 0 0.011419 1.176947 1.756360 23 1 0 0.009501 -1.178878 1.756496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022885 0.9008019 0.6865503 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2774606684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001006 0.000001 0.001274 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591197 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0019 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 -0.000020334 -0.000005551 -0.000003135 2 6 -0.000020375 -0.000021632 -0.000054101 3 6 0.000004210 -0.000023632 0.000000649 4 6 -0.000007098 0.000014348 -0.000009711 5 1 -0.000001225 -0.000001440 0.000000196 6 1 0.000003617 -0.000001302 0.000002982 7 6 -0.000011679 0.000032804 0.000012940 8 1 0.000005862 0.000011957 0.000003124 9 6 -0.000009333 -0.000107363 -0.000012315 10 1 0.000003663 0.000007574 -0.000001592 11 1 0.000002125 0.000004617 -0.000009541 12 1 -0.000004065 -0.000001923 -0.000009577 13 6 0.000017663 -0.000012013 0.000014454 14 1 0.000000131 -0.000002607 0.000001026 15 6 0.000056013 0.000066632 0.000055507 16 6 -0.000004753 0.000043000 0.000014128 17 6 -0.000016119 -0.000002252 0.000013832 18 8 -0.000006890 -0.000003018 0.000005134 19 8 -0.000005600 0.000002102 -0.000000497 20 8 0.000004707 0.000002642 -0.000014518 21 1 -0.000001774 0.000000227 0.000001426 22 1 0.000005739 -0.000004944 -0.000001100 23 1 0.000005517 0.000001775 -0.000009312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107363 RMS 0.000021954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076005 RMS 0.000010982 Search for a saddle point. Step number 38 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 20 22 23 27 29 30 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03603 0.00084 0.00395 0.00927 0.01363 Eigenvalues --- 0.01702 0.01775 0.02038 0.02201 0.02886 Eigenvalues --- 0.03033 0.03389 0.03687 0.04216 0.04318 Eigenvalues --- 0.04583 0.04722 0.04759 0.04907 0.05051 Eigenvalues --- 0.05304 0.05680 0.06061 0.06576 0.07841 Eigenvalues --- 0.08078 0.08350 0.09183 0.09549 0.10879 Eigenvalues --- 0.12081 0.12523 0.12597 0.13497 0.14939 Eigenvalues --- 0.17530 0.17788 0.21382 0.22462 0.23987 Eigenvalues --- 0.24526 0.25219 0.25612 0.26645 0.30912 Eigenvalues --- 0.33241 0.34300 0.36955 0.37515 0.37653 Eigenvalues --- 0.37970 0.38152 0.38204 0.38349 0.38492 Eigenvalues --- 0.38498 0.40088 0.40242 0.42205 0.44114 Eigenvalues --- 0.63488 1.03413 1.04857 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D78 1 0.55971 0.43513 -0.19105 0.17379 0.15265 R15 D28 D52 D40 D3 1 -0.14823 0.14821 -0.14451 0.13803 -0.13538 RFO step: Lambda0=1.344232215D-09 Lambda=-1.28816827D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026153 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87015 0.00000 0.00000 0.00003 0.00003 2.87017 R2 2.94576 0.00000 0.00000 -0.00001 -0.00001 2.94575 R3 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R4 2.03896 0.00000 0.00000 0.00000 0.00000 2.03896 R5 4.27241 -0.00003 0.00000 -0.00062 -0.00062 4.27179 R6 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R7 2.58917 -0.00008 0.00000 -0.00026 -0.00026 2.58892 R8 2.87018 -0.00001 0.00000 -0.00002 -0.00002 2.87016 R9 4.27176 -0.00002 0.00000 0.00033 0.00033 4.27210 R10 2.02954 0.00000 0.00000 -0.00002 -0.00002 2.02952 R11 2.58905 -0.00001 0.00000 -0.00007 -0.00007 2.58898 R12 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R13 2.03898 0.00000 0.00000 0.00000 0.00000 2.03898 R14 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R15 2.59475 0.00006 0.00000 0.00019 0.00019 2.59495 R16 2.79949 0.00000 0.00000 0.00000 0.00000 2.79949 R17 2.00938 0.00000 0.00000 -0.00003 -0.00003 2.00936 R18 2.79957 -0.00001 0.00000 -0.00004 -0.00004 2.79952 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.64097 0.00004 0.00000 0.00005 0.00005 2.64101 R21 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R22 2.25098 0.00000 0.00000 -0.00001 -0.00001 2.25098 R23 2.63716 0.00001 0.00000 -0.00003 -0.00003 2.63714 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R25 2.63711 0.00002 0.00000 0.00004 0.00004 2.63715 A1 1.96500 0.00001 0.00000 0.00004 0.00004 1.96503 A2 1.84980 0.00000 0.00000 0.00002 0.00002 1.84982 A3 1.94444 0.00000 0.00000 0.00004 0.00004 1.94447 A4 1.89407 0.00000 0.00000 0.00001 0.00001 1.89407 A5 1.94910 -0.00001 0.00000 -0.00010 -0.00010 1.94900 A6 1.85448 0.00000 0.00000 0.00001 0.00001 1.85449 A7 1.72104 -0.00001 0.00000 0.00010 0.00010 1.72115 A8 2.02418 0.00001 0.00000 0.00013 0.00013 2.02431 A9 2.08763 -0.00001 0.00000 -0.00012 -0.00012 2.08750 A10 1.71395 0.00000 0.00000 -0.00005 -0.00005 1.71390 A11 1.64385 0.00001 0.00000 0.00001 0.00001 1.64387 A12 2.09542 0.00000 0.00000 -0.00004 -0.00004 2.09538 A13 1.72133 0.00000 0.00000 -0.00014 -0.00014 1.72119 A14 2.02418 0.00001 0.00000 0.00013 0.00013 2.02431 A15 2.08746 -0.00002 0.00000 -0.00008 -0.00008 2.08738 A16 1.71398 -0.00001 0.00000 -0.00003 -0.00003 1.71395 A17 1.64396 0.00000 0.00000 -0.00001 -0.00001 1.64395 A18 2.09541 0.00001 0.00000 0.00003 0.00003 2.09544 A19 1.96501 0.00001 0.00000 0.00004 0.00004 1.96505 A20 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A21 1.94907 0.00000 0.00000 -0.00002 -0.00002 1.94905 A22 1.84973 0.00000 0.00000 0.00002 0.00002 1.84975 A23 1.94445 -0.00001 0.00000 -0.00003 -0.00003 1.94443 A24 1.85455 0.00000 0.00000 -0.00001 -0.00001 1.85454 A25 1.57942 0.00000 0.00000 -0.00003 -0.00003 1.57939 A26 1.87437 0.00000 0.00000 0.00026 0.00026 1.87463 A27 1.68144 -0.00001 0.00000 -0.00041 -0.00041 1.68102 A28 2.20942 0.00000 0.00000 0.00014 0.00014 2.20956 A29 2.08978 -0.00001 0.00000 -0.00017 -0.00017 2.08961 A30 1.88501 0.00001 0.00000 0.00007 0.00007 1.88509 A31 1.87477 -0.00001 0.00000 -0.00024 -0.00024 1.87452 A32 1.57916 0.00001 0.00000 0.00006 0.00006 1.57923 A33 1.68134 -0.00001 0.00000 0.00001 0.00001 1.68135 A34 2.20951 0.00000 0.00000 0.00002 0.00002 2.20953 A35 1.88511 -0.00001 0.00000 -0.00011 -0.00011 1.88500 A36 2.08956 0.00001 0.00000 0.00017 0.00017 2.08973 A37 2.09587 0.00000 0.00000 -0.00004 -0.00004 2.09583 A38 2.07671 0.00000 0.00000 0.00007 0.00007 2.07679 A39 2.08356 0.00000 0.00000 -0.00003 -0.00003 2.08353 A40 2.07676 0.00001 0.00000 0.00006 0.00006 2.07682 A41 2.09579 0.00000 0.00000 0.00003 0.00003 2.09581 A42 2.08359 -0.00001 0.00000 -0.00009 -0.00009 2.08350 A43 2.28815 0.00001 0.00000 0.00001 0.00001 2.28816 A44 1.86176 -0.00002 0.00000 -0.00005 -0.00005 1.86171 A45 2.13310 0.00001 0.00000 0.00004 0.00004 2.13314 A46 2.28817 0.00000 0.00000 -0.00002 -0.00002 2.28815 A47 1.86169 0.00000 0.00000 0.00006 0.00006 1.86175 A48 2.13315 0.00001 0.00000 -0.00004 -0.00004 2.13311 A49 1.92323 0.00002 0.00000 0.00005 0.00005 1.92328 D1 -1.16989 0.00000 0.00000 0.00013 0.00013 -1.16975 D2 -2.97715 0.00000 0.00000 0.00010 0.00010 -2.97705 D3 0.57271 0.00000 0.00000 0.00018 0.00018 0.57289 D4 3.04519 0.00000 0.00000 0.00010 0.00010 3.04529 D5 1.23793 0.00000 0.00000 0.00006 0.00006 1.23799 D6 -1.49540 0.00000 0.00000 0.00014 0.00014 -1.49526 D7 1.03538 -0.00001 0.00000 0.00006 0.00006 1.03544 D8 -0.77188 0.00000 0.00000 0.00003 0.00003 -0.77185 D9 2.77798 0.00000 0.00000 0.00011 0.00011 2.77809 D10 0.00077 0.00000 0.00000 -0.00020 -0.00020 0.00058 D11 -2.04112 0.00000 0.00000 -0.00024 -0.00024 -2.04136 D12 2.20355 0.00000 0.00000 -0.00021 -0.00021 2.20333 D13 2.04274 0.00000 0.00000 -0.00015 -0.00015 2.04259 D14 0.00085 0.00000 0.00000 -0.00019 -0.00019 0.00066 D15 -2.03767 0.00000 0.00000 -0.00017 -0.00017 -2.03784 D16 -2.20199 0.00000 0.00000 -0.00019 -0.00019 -2.20218 D17 2.03930 0.00000 0.00000 -0.00024 -0.00024 2.03907 D18 0.00078 0.00000 0.00000 -0.00021 -0.00021 0.00057 D19 -2.93546 0.00000 0.00000 -0.00008 -0.00008 -2.93554 D20 1.09875 0.00000 0.00000 -0.00030 -0.00030 1.09845 D21 -0.84104 -0.00001 0.00000 -0.00028 -0.00028 -0.84132 D22 -0.87606 0.00001 0.00000 0.00007 0.00007 -0.87599 D23 -3.12503 0.00000 0.00000 -0.00015 -0.00015 -3.12518 D24 1.21837 0.00000 0.00000 -0.00013 -0.00013 1.21823 D25 1.23921 0.00001 0.00000 0.00003 0.00003 1.23924 D26 -1.00976 0.00001 0.00000 -0.00019 -0.00019 -1.00995 D27 -2.94955 0.00000 0.00000 -0.00018 -0.00018 -2.94973 D28 -0.60947 0.00000 0.00000 -0.00013 -0.00013 -0.60961 D29 2.78135 0.00000 0.00000 -0.00010 -0.00010 2.78124 D30 1.17722 -0.00001 0.00000 -0.00003 -0.00003 1.17719 D31 -1.71514 0.00000 0.00000 0.00000 0.00000 -1.71514 D32 2.95717 0.00000 0.00000 -0.00009 -0.00009 2.95708 D33 0.06480 0.00000 0.00000 -0.00006 -0.00006 0.06475 D34 1.16891 0.00001 0.00000 0.00010 0.00010 1.16902 D35 -3.04620 0.00000 0.00000 0.00014 0.00014 -3.04606 D36 -1.03634 0.00000 0.00000 0.00012 0.00012 -1.03622 D37 2.97637 0.00000 0.00000 0.00003 0.00003 2.97640 D38 -1.23874 0.00000 0.00000 0.00007 0.00007 -1.23868 D39 0.77111 0.00000 0.00000 0.00004 0.00004 0.77116 D40 -0.57394 0.00001 0.00000 0.00022 0.00022 -0.57372 D41 1.49413 0.00001 0.00000 0.00026 0.00026 1.49439 D42 -2.77920 0.00001 0.00000 0.00024 0.00024 -2.77896 D43 -1.09899 0.00001 0.00000 -0.00023 -0.00023 -1.09922 D44 2.93512 0.00001 0.00000 -0.00021 -0.00021 2.93491 D45 0.84096 -0.00001 0.00000 -0.00039 -0.00039 0.84056 D46 3.12471 0.00000 0.00000 -0.00032 -0.00032 3.12439 D47 0.87564 0.00000 0.00000 -0.00031 -0.00031 0.87533 D48 -1.21853 -0.00001 0.00000 -0.00049 -0.00049 -1.21901 D49 1.00942 -0.00001 0.00000 -0.00034 -0.00034 1.00908 D50 -1.23965 -0.00001 0.00000 -0.00033 -0.00033 -1.23998 D51 2.94937 -0.00003 0.00000 -0.00051 -0.00051 2.94887 D52 -2.78105 0.00000 0.00000 -0.00014 -0.00014 -2.78119 D53 0.60977 0.00000 0.00000 -0.00015 -0.00015 0.60962 D54 1.71507 0.00000 0.00000 0.00005 0.00005 1.71512 D55 -1.17730 0.00000 0.00000 0.00004 0.00004 -1.17726 D56 -0.06498 0.00000 0.00000 0.00009 0.00009 -0.06489 D57 -2.95735 0.00000 0.00000 0.00007 0.00007 -2.95727 D58 0.00023 0.00000 0.00000 0.00026 0.00026 0.00049 D59 1.81736 0.00000 0.00000 0.00015 0.00015 1.81751 D60 -1.79603 0.00001 0.00000 0.00039 0.00039 -1.79564 D61 -1.81687 -0.00001 0.00000 0.00000 0.00000 -1.81687 D62 0.00027 0.00000 0.00000 -0.00011 -0.00011 0.00016 D63 2.67006 0.00001 0.00000 0.00013 0.00013 2.67019 D64 1.79639 -0.00002 0.00000 -0.00007 -0.00007 1.79632 D65 -2.66966 -0.00001 0.00000 -0.00018 -0.00018 -2.66983 D66 0.00014 0.00000 0.00000 0.00006 0.00006 0.00020 D67 -1.26139 0.00001 0.00000 0.00031 0.00031 -1.26108 D68 1.86010 0.00001 0.00000 0.00023 0.00023 1.86033 D69 0.38293 0.00000 0.00000 0.00002 0.00002 0.38294 D70 -2.77877 0.00000 0.00000 -0.00007 -0.00007 -2.77884 D71 3.09091 0.00001 0.00000 0.00017 0.00017 3.09108 D72 -0.07078 0.00001 0.00000 0.00009 0.00009 -0.07070 D73 1.26066 0.00001 0.00000 0.00017 0.00017 1.26083 D74 -1.86074 0.00001 0.00000 0.00009 0.00009 -1.86065 D75 -3.09123 -0.00001 0.00000 -0.00011 -0.00011 -3.09134 D76 0.07056 0.00000 0.00000 -0.00019 -0.00019 0.07037 D77 -0.38327 0.00000 0.00000 0.00007 0.00007 -0.38320 D78 2.77852 0.00000 0.00000 -0.00001 -0.00001 2.77851 D79 0.00008 0.00000 0.00000 0.00012 0.00012 0.00019 D80 2.89421 0.00000 0.00000 0.00010 0.00010 2.89431 D81 -2.89408 0.00000 0.00000 0.00010 0.00010 -2.89397 D82 0.00006 0.00000 0.00000 0.00009 0.00009 0.00014 D83 0.11768 -0.00001 0.00000 -0.00021 -0.00021 0.11747 D84 -3.04182 -0.00001 0.00000 -0.00029 -0.00029 -3.04211 D85 -0.11759 0.00001 0.00000 0.00024 0.00024 -0.11735 D86 3.04199 0.00001 0.00000 0.00017 0.00017 3.04216 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-6.373617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5588 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,22) 1.079 -DE/DX = 0.0 ! ! R5 R(2,7) 2.2609 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3701 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2605 -DE/DX = 0.0 ! ! R10 R(3,11) 1.074 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3701 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R13 R(4,23) 1.079 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3731 -DE/DX = 0.0001 ! ! R16 R(7,16) 1.4814 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R18 R(9,17) 1.4815 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0731 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3975 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0731 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1912 -DE/DX = 0.0 ! ! R23 R(16,20) 1.3955 -DE/DX = 0.0 ! ! R24 R(17,19) 1.1912 -DE/DX = 0.0 ! ! R25 R(17,20) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.586 -DE/DX = 0.0 ! ! A2 A(2,1,5) 105.9859 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.408 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.522 -DE/DX = 0.0 ! ! A5 A(4,1,22) 111.6752 -DE/DX = 0.0 ! ! A6 A(5,1,22) 106.2538 -DE/DX = 0.0 ! ! A7 A(1,2,7) 98.6084 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.977 -DE/DX = 0.0 ! ! A9 A(1,2,15) 119.6122 -DE/DX = 0.0 ! ! A10 A(7,2,12) 98.2022 -DE/DX = 0.0 ! ! A11 A(7,2,15) 94.1859 -DE/DX = 0.0 ! ! A12 A(12,2,15) 120.0587 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.6249 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.9768 -DE/DX = 0.0 ! ! A15 A(4,3,13) 119.6027 -DE/DX = 0.0 ! ! A16 A(9,3,11) 98.204 -DE/DX = 0.0 ! ! A17 A(9,3,13) 94.1921 -DE/DX = 0.0 ! ! A18 A(11,3,13) 120.0582 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.587 -DE/DX = 0.0 ! ! A20 A(1,4,6) 108.5221 -DE/DX = 0.0 ! ! A21 A(1,4,23) 111.6733 -DE/DX = 0.0 ! ! A22 A(3,4,6) 105.9817 -DE/DX = 0.0 ! ! A23 A(3,4,23) 111.4089 -DE/DX = 0.0 ! ! A24 A(6,4,23) 106.2579 -DE/DX = 0.0 ! ! A25 A(2,7,8) 90.4941 -DE/DX = 0.0 ! ! A26 A(2,7,9) 107.3935 -DE/DX = 0.0 ! ! A27 A(2,7,16) 96.3392 -DE/DX = 0.0 ! ! A28 A(8,7,9) 126.5904 -DE/DX = 0.0 ! ! A29 A(8,7,16) 119.7355 -DE/DX = 0.0 ! ! A30 A(9,7,16) 108.0032 -DE/DX = 0.0 ! ! A31 A(3,9,7) 107.4162 -DE/DX = 0.0 ! ! A32 A(3,9,10) 90.4795 -DE/DX = 0.0 ! ! A33 A(3,9,17) 96.3339 -DE/DX = 0.0 ! ! A34 A(7,9,10) 126.5955 -DE/DX = 0.0 ! ! A35 A(7,9,17) 108.0088 -DE/DX = 0.0 ! ! A36 A(10,9,17) 119.7229 -DE/DX = 0.0 ! ! A37 A(3,13,14) 120.0844 -DE/DX = 0.0 ! ! A38 A(3,13,15) 118.987 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.3791 -DE/DX = 0.0 ! ! A40 A(2,15,13) 118.9897 -DE/DX = 0.0 ! ! A41 A(2,15,21) 120.0797 -DE/DX = 0.0 ! ! A42 A(13,15,21) 119.3809 -DE/DX = 0.0 ! ! A43 A(7,16,18) 131.1013 -DE/DX = 0.0 ! ! A44 A(7,16,20) 106.6712 -DE/DX = 0.0 ! ! A45 A(18,16,20) 122.2176 -DE/DX = 0.0 ! ! A46 A(9,17,19) 131.1024 -DE/DX = 0.0 ! ! A47 A(9,17,20) 106.6672 -DE/DX = 0.0 ! ! A48 A(19,17,20) 122.2205 -DE/DX = 0.0 ! ! A49 A(16,20,17) 110.1929 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.0296 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.5782 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 32.8139 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.4766 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 70.928 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -85.68 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 59.3231 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -44.2254 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 159.1666 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0444 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -116.9474 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 126.2539 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 117.0406 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0488 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -116.7499 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -126.1647 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 116.8435 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) 0.0448 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -168.1897 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 62.9535 -DE/DX = 0.0 ! ! D21 D(1,2,7,16) -48.1881 -DE/DX = 0.0 ! ! D22 D(12,2,7,8) -50.1943 -DE/DX = 0.0 ! ! D23 D(12,2,7,9) -179.0512 -DE/DX = 0.0 ! ! D24 D(12,2,7,16) 69.8073 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) 71.0016 -DE/DX = 0.0 ! ! D26 D(15,2,7,9) -57.8552 -DE/DX = 0.0 ! ! D27 D(15,2,7,16) -168.9968 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -34.9203 -DE/DX = 0.0 ! ! D29 D(1,2,15,21) 159.3594 -DE/DX = 0.0 ! ! D30 D(7,2,15,13) 67.4497 -DE/DX = 0.0 ! ! D31 D(7,2,15,21) -98.2706 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 169.4333 -DE/DX = 0.0 ! ! D33 D(12,2,15,21) 3.713 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 66.9739 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -174.5342 -DE/DX = 0.0 ! ! D36 D(9,3,4,23) -59.3779 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 170.5333 -DE/DX = 0.0 ! ! D38 D(11,3,4,6) -70.9748 -DE/DX = 0.0 ! ! D39 D(11,3,4,23) 44.1816 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -32.8845 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) 85.6074 -DE/DX = 0.0 ! ! D42 D(13,3,4,23) -159.2362 -DE/DX = 0.0 ! ! D43 D(4,3,9,7) -62.9676 -DE/DX = 0.0 ! ! D44 D(4,3,9,10) 168.1699 -DE/DX = 0.0 ! ! D45 D(4,3,9,17) 48.1833 -DE/DX = 0.0 ! ! D46 D(11,3,9,7) 179.0327 -DE/DX = 0.0 ! ! D47 D(11,3,9,10) 50.1702 -DE/DX = 0.0 ! ! D48 D(11,3,9,17) -69.8164 -DE/DX = 0.0 ! ! D49 D(13,3,9,7) 57.8356 -DE/DX = 0.0 ! ! D50 D(13,3,9,10) -71.0268 -DE/DX = 0.0 ! ! D51 D(13,3,9,17) 168.9865 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -159.3424 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 34.9371 -DE/DX = 0.0 ! ! D54 D(9,3,13,14) 98.2664 -DE/DX = 0.0 ! ! D55 D(9,3,13,15) -67.4541 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) -3.723 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -169.4435 -DE/DX = 0.0 ! ! D58 D(2,7,9,3) 0.0131 -DE/DX = 0.0 ! ! D59 D(2,7,9,10) 104.1272 -DE/DX = 0.0 ! ! D60 D(2,7,9,17) -102.9048 -DE/DX = 0.0 ! ! D61 D(8,7,9,3) -104.0988 -DE/DX = 0.0 ! ! D62 D(8,7,9,10) 0.0153 -DE/DX = 0.0 ! ! D63 D(8,7,9,17) 152.9832 -DE/DX = 0.0 ! ! D64 D(16,7,9,3) 102.9257 -DE/DX = 0.0 ! ! D65 D(16,7,9,10) -152.9602 -DE/DX = 0.0 ! ! D66 D(16,7,9,17) 0.0077 -DE/DX = 0.0 ! ! D67 D(2,7,16,18) -72.2721 -DE/DX = 0.0 ! ! D68 D(2,7,16,20) 106.576 -DE/DX = 0.0 ! ! D69 D(8,7,16,18) 21.9401 -DE/DX = 0.0 ! ! D70 D(8,7,16,20) -159.2119 -DE/DX = 0.0 ! ! D71 D(9,7,16,18) 177.0963 -DE/DX = 0.0 ! ! D72 D(9,7,16,20) -4.0557 -DE/DX = 0.0 ! ! D73 D(3,9,17,19) 72.2303 -DE/DX = 0.0 ! ! D74 D(3,9,17,20) -106.6125 -DE/DX = 0.0 ! ! D75 D(7,9,17,19) -177.1143 -DE/DX = 0.0 ! ! D76 D(7,9,17,20) 4.0429 -DE/DX = 0.0 ! ! D77 D(10,9,17,19) -21.9599 -DE/DX = 0.0 ! ! D78 D(10,9,17,20) 159.1974 -DE/DX = 0.0 ! ! D79 D(3,13,15,2) 0.0043 -DE/DX = 0.0 ! ! D80 D(3,13,15,21) 165.8258 -DE/DX = 0.0 ! ! D81 D(14,13,15,2) -165.8183 -DE/DX = 0.0 ! ! D82 D(14,13,15,21) 0.0032 -DE/DX = 0.0 ! ! D83 D(7,16,20,17) 6.7425 -DE/DX = 0.0 ! ! D84 D(18,16,20,17) -174.2835 -DE/DX = 0.0 ! ! D85 D(9,17,20,16) -6.7376 -DE/DX = 0.0 ! ! D86 D(19,17,20,16) 174.2931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953558 0.825483 1.496866 2 6 0 -1.410757 1.398586 0.166706 3 6 0 -1.467690 -1.326038 0.207620 4 6 0 -0.986705 -0.732816 1.520476 5 1 0 -1.653247 1.196315 2.238255 6 1 0 -1.701683 -1.050944 2.271699 7 6 0 0.296864 0.667015 -1.121834 8 1 0 -0.022366 1.295573 -1.917841 9 6 0 0.268093 -0.705607 -1.100843 10 1 0 -0.077473 -1.344365 -1.877515 11 1 0 -1.363504 -2.390122 0.106044 12 1 0 -1.262277 2.453843 0.033197 13 6 0 -2.400210 -0.653584 -0.537561 14 1 0 -2.986708 -1.178923 -1.266728 15 6 0 -2.371056 0.743494 -0.558511 16 6 0 1.384731 1.115992 -0.222059 17 6 0 1.336640 -1.172197 -0.186926 18 8 0 1.794833 2.206162 0.027402 19 8 0 1.700582 -2.270495 0.096213 20 8 0 1.906755 -0.030651 0.378102 21 1 0 -2.935618 1.270778 -1.303417 22 1 0 0.015391 1.207783 1.778226 23 1 0 -0.034904 -1.147224 1.814665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518817 0.000000 3 C 2.560377 2.725526 0.000000 4 C 1.558830 2.560349 1.518832 0.000000 5 H 1.084776 2.095479 3.243482 2.163569 0.000000 6 H 2.163570 3.242812 2.095436 1.084774 2.248030 7 C 2.906245 2.260863 2.975459 3.254056 3.920878 8 H 3.570480 2.506706 3.671428 4.106864 4.465732 9 C 3.253423 2.975373 2.260520 2.906298 4.296328 10 H 4.106363 3.671548 2.506158 3.570300 5.087011 11 H 3.527400 3.789488 1.073986 2.211167 4.182440 12 H 2.211152 1.073982 3.789474 3.527426 2.568368 13 C 2.901609 2.384619 1.370067 2.497958 3.418367 14 H 3.973511 3.343935 2.121970 3.459412 4.439006 15 C 2.498119 1.370131 2.384531 2.901398 2.922704 16 C 2.916624 2.836504 3.779476 3.475375 3.910104 17 C 3.474319 3.779176 2.836124 2.916541 4.520042 18 O 3.408703 3.308685 4.811753 4.313214 4.218640 19 O 4.311771 4.811191 3.307923 3.408004 5.277811 20 O 3.188415 3.618466 3.618560 3.189070 4.199909 21 H 3.459542 2.121979 3.343875 3.973289 3.767421 22 H 1.078971 2.160394 3.329652 2.199217 1.730928 23 H 2.199203 3.330149 2.160427 1.078984 2.879347 6 7 8 9 10 6 H 0.000000 7 C 4.296701 0.000000 8 H 5.087091 1.063306 0.000000 9 C 3.920882 1.373085 2.180957 0.000000 10 H 4.465437 2.181017 2.640821 1.063319 0.000000 11 H 2.568623 3.689254 4.413514 2.637475 2.584954 12 H 4.181806 2.637758 2.585636 3.689200 4.413724 13 C 2.921948 3.059341 3.370241 2.727606 2.769073 14 H 3.766713 3.769659 3.915916 3.293216 2.977261 15 C 3.417332 2.727816 2.769280 3.059269 3.370378 16 C 4.521106 1.481428 2.210848 2.310274 3.306348 17 C 3.910364 2.310387 3.306486 1.481466 2.210757 18 O 5.279321 2.435903 2.813424 3.475956 4.443026 19 O 4.218465 3.476065 4.443174 2.435947 2.813325 20 O 4.200897 2.308310 3.278983 2.308258 3.278844 21 H 4.437842 3.293394 2.977443 3.769735 3.916319 22 H 2.879880 2.963444 3.697302 3.466115 4.459431 23 H 1.730983 3.467645 4.460831 2.964290 3.697685 11 12 13 14 15 11 H 0.000000 12 H 4.845569 0.000000 13 C 2.122393 3.358088 0.000000 14 H 2.446690 4.226163 1.073147 0.000000 15 C 3.358026 2.122452 1.397539 2.139225 0.000000 16 C 4.466910 2.976852 4.190074 5.046528 3.789181 17 C 2.976567 4.466652 3.788925 4.456159 4.189864 18 O 5.577374 3.067132 5.108397 5.999725 4.453911 19 O 3.066436 5.576905 4.453377 5.001981 5.107937 20 O 4.041747 4.041588 4.447070 5.288665 4.447046 21 H 4.226146 2.446681 2.139244 2.450508 1.073146 22 H 4.200293 2.496042 3.829188 4.897010 3.372096 23 H 2.495869 4.200923 3.372139 4.267216 3.829411 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 O 1.191169 3.416019 0.000000 19 O 3.416044 1.191168 4.478178 0.000000 20 O 1.395526 1.395498 2.266903 2.266908 0.000000 21 H 4.456311 5.046471 5.002318 5.999494 5.288648 22 H 2.425831 3.357354 2.688598 4.215146 2.659196 23 H 3.359428 2.426546 4.217516 2.688257 2.660919 21 22 23 21 H 0.000000 22 H 4.267194 0.000000 23 H 4.897276 2.355825 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 -0.940942 0.779202 1.441737 2 6 0 -1.372190 1.363194 0.107651 3 6 0 -1.373119 -1.362331 0.106601 4 6 0 -0.942064 -0.779627 1.441329 5 1 0 -1.668975 1.124136 2.168185 6 1 0 -1.671210 -1.123893 2.166975 7 6 0 0.386213 0.686761 -1.142131 8 1 0 0.076553 1.320803 -1.937568 9 6 0 0.385645 -0.686323 -1.142283 10 1 0 0.075690 -1.320018 -1.937901 11 1 0 -1.243809 -2.422362 -0.007681 12 1 0 -1.242145 2.423207 -0.005923 13 6 0 -2.298048 -0.697784 -0.654954 14 1 0 -2.852510 -1.223775 -1.408312 15 6 0 -2.297612 0.699755 -0.654387 16 6 0 1.438500 1.144087 -0.205021 17 6 0 1.437421 -1.144877 -0.205139 18 8 0 1.818422 2.238482 0.072186 19 8 0 1.816143 -2.239696 0.072027 20 8 0 1.967240 -0.000692 0.392815 21 1 0 -2.851776 1.226733 -1.407275 22 1 0 0.011419 1.176947 1.756360 23 1 0 0.009501 -1.178878 1.756496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022885 0.9008019 0.6865503 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19512 -11.19403 -11.19367 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17840 -1.11762 -1.04653 -1.04308 Alpha occ. eigenvalues -- -0.94134 -0.87697 -0.84843 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63646 -0.63099 -0.61804 -0.61489 -0.60934 Alpha occ. eigenvalues -- -0.57841 -0.57402 -0.57258 -0.51826 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35526 -0.32323 Alpha virt. eigenvalues -- 0.05808 0.09588 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28346 0.28731 0.30201 0.30690 Alpha virt. eigenvalues -- 0.33302 0.33924 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41113 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47680 0.49052 0.56540 0.57760 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72611 0.83608 0.88138 Alpha virt. eigenvalues -- 0.89025 0.90479 0.93510 0.94386 0.98049 Alpha virt. eigenvalues -- 0.98419 1.00141 1.01704 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07853 1.07983 1.10519 1.11755 Alpha virt. eigenvalues -- 1.13160 1.16324 1.18561 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26237 1.26632 1.29430 1.29752 1.30148 Alpha virt. eigenvalues -- 1.32038 1.33759 1.34169 1.35386 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43181 1.50879 1.54297 Alpha virt. eigenvalues -- 1.60816 1.64323 1.70221 1.76957 1.77247 Alpha virt. eigenvalues -- 1.82423 1.88872 1.90564 1.93181 1.93629 Alpha virt. eigenvalues -- 1.96264 1.96587 2.00682 2.02864 2.09141 Alpha virt. eigenvalues -- 2.14245 2.16486 2.32319 2.43092 2.51570 Alpha virt. eigenvalues -- 2.63992 3.29729 3.57296 3.74199 3.96334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494880 0.263946 -0.063635 0.219284 0.396830 -0.043406 2 C 0.263946 5.466010 -0.041947 -0.063634 -0.053582 0.003718 3 C -0.063635 -0.041947 5.466283 0.263967 0.003719 -0.053598 4 C 0.219284 -0.063634 0.263967 5.494838 -0.043400 0.396847 5 H 0.396830 -0.053582 0.003719 -0.043400 0.472139 -0.006038 6 H -0.043406 0.003718 -0.053598 0.396847 -0.006038 0.472141 7 C -0.015593 0.046131 -0.019627 -0.002604 0.001202 -0.000019 8 H 0.000205 -0.009586 0.000604 0.000012 0.000001 0.000001 9 C -0.002610 -0.019628 0.046109 -0.015581 -0.000019 0.001202 10 H 0.000012 0.000604 -0.009606 0.000205 0.000001 0.000001 11 H 0.002204 0.000028 0.397123 -0.033041 -0.000021 -0.000868 12 H -0.033046 0.397117 0.000028 0.002204 -0.000871 -0.000021 13 C 0.009937 -0.103379 0.441526 -0.105607 0.000165 -0.001975 14 H -0.000001 0.002528 -0.036909 0.001921 -0.000006 -0.000026 15 C -0.105548 0.441597 -0.103404 0.009929 -0.001963 0.000169 16 C -0.018040 -0.005667 0.001196 0.002128 0.000034 0.000004 17 C 0.002126 0.001198 -0.005685 -0.018060 0.000004 0.000034 18 O -0.002737 -0.000239 0.000001 0.000035 -0.000020 0.000000 19 O 0.000035 0.000001 -0.000237 -0.002744 0.000000 -0.000020 20 O 0.000842 -0.000442 -0.000442 0.000846 0.000026 0.000026 21 H 0.001920 -0.036910 0.002528 -0.000001 -0.000026 -0.000006 22 H 0.380064 -0.042829 0.002904 -0.032870 -0.025165 0.001860 23 H -0.032868 0.002906 -0.042817 0.380074 0.001856 -0.025159 7 8 9 10 11 12 1 C -0.015593 0.000205 -0.002610 0.000012 0.002204 -0.033046 2 C 0.046131 -0.009586 -0.019628 0.000604 0.000028 0.397117 3 C -0.019627 0.000604 0.046109 -0.009606 0.397123 0.000028 4 C -0.002604 0.000012 -0.015581 0.000205 -0.033041 0.002204 5 H 0.001202 0.000001 -0.000019 0.000001 -0.000021 -0.000871 6 H -0.000019 0.000001 0.001202 0.000001 -0.000868 -0.000021 7 C 5.966690 0.395181 0.187387 -0.024585 0.000445 -0.009907 8 H 0.395181 0.378456 -0.024599 -0.000122 -0.000007 0.000215 9 C 0.187387 -0.024599 5.966785 0.395168 -0.009917 0.000445 10 H -0.024585 -0.000122 0.395168 0.378469 0.000216 -0.000007 11 H 0.000445 -0.000007 -0.009917 0.000216 0.415118 0.000001 12 H -0.009907 0.000215 0.000445 -0.000007 0.000001 0.415118 13 C -0.030589 -0.000015 -0.026806 -0.005099 -0.036372 0.003160 14 H -0.000005 0.000000 0.000893 0.000138 -0.002021 -0.000032 15 C -0.026775 -0.005089 -0.030589 -0.000014 0.003162 -0.036364 16 C 0.145226 -0.025836 -0.075638 0.002258 -0.000021 0.000762 17 C -0.075626 0.002258 0.145234 -0.025846 0.000761 -0.000021 18 O -0.082099 -0.000912 0.003663 -0.000003 0.000000 0.001404 19 O 0.003662 -0.000003 -0.082090 -0.000910 0.001406 0.000000 20 O -0.104351 0.001394 -0.104353 0.001395 0.000022 0.000022 21 H 0.000892 0.000138 -0.000005 0.000000 -0.000032 -0.002020 22 H -0.004783 0.000034 0.000573 -0.000008 -0.000038 -0.000600 23 H 0.000570 -0.000008 -0.004764 0.000034 -0.000603 -0.000038 13 14 15 16 17 18 1 C 0.009937 -0.000001 -0.105548 -0.018040 0.002126 -0.002737 2 C -0.103379 0.002528 0.441597 -0.005667 0.001198 -0.000239 3 C 0.441526 -0.036909 -0.103404 0.001196 -0.005685 0.000001 4 C -0.105607 0.001921 0.009929 0.002128 -0.018060 0.000035 5 H 0.000165 -0.000006 -0.001963 0.000034 0.000004 -0.000020 6 H -0.001975 -0.000026 0.000169 0.000004 0.000034 0.000000 7 C -0.030589 -0.000005 -0.026775 0.145226 -0.075626 -0.082099 8 H -0.000015 0.000000 -0.005089 -0.025836 0.002258 -0.000912 9 C -0.026806 0.000893 -0.030589 -0.075638 0.145234 0.003663 10 H -0.005099 0.000138 -0.000014 0.002258 -0.025846 -0.000003 11 H -0.036372 -0.002021 0.003162 -0.000021 0.000761 0.000000 12 H 0.003160 -0.000032 -0.036364 0.000762 -0.000021 0.001404 13 C 5.267121 0.404824 0.421985 0.000285 0.000028 0.000002 14 H 0.404824 0.422441 -0.034950 0.000002 -0.000020 0.000000 15 C 0.421985 -0.034950 5.267073 0.000025 0.000286 0.000030 16 C 0.000285 0.000002 0.000025 4.406696 -0.082175 0.565272 17 C 0.000028 -0.000020 0.000286 -0.082175 4.406617 -0.001273 18 O 0.000002 0.000000 0.000030 0.565272 -0.001273 8.142104 19 O 0.000031 0.000000 0.000002 -0.001273 0.565239 -0.000001 20 O -0.000014 0.000000 -0.000014 0.185071 0.185094 -0.045016 21 H -0.034947 -0.001635 0.404820 -0.000020 0.000002 0.000000 22 H -0.000265 0.000001 0.003842 0.002818 -0.000185 0.002994 23 H 0.003845 -0.000026 -0.000265 -0.000183 0.002835 -0.000009 19 20 21 22 23 1 C 0.000035 0.000842 0.001920 0.380064 -0.032868 2 C 0.000001 -0.000442 -0.036910 -0.042829 0.002906 3 C -0.000237 -0.000442 0.002528 0.002904 -0.042817 4 C -0.002744 0.000846 -0.000001 -0.032870 0.380074 5 H 0.000000 0.000026 -0.000026 -0.025165 0.001856 6 H -0.000020 0.000026 -0.000006 0.001860 -0.025159 7 C 0.003662 -0.104351 0.000892 -0.004783 0.000570 8 H -0.000003 0.001394 0.000138 0.000034 -0.000008 9 C -0.082090 -0.104353 -0.000005 0.000573 -0.004764 10 H -0.000910 0.001395 0.000000 -0.000008 0.000034 11 H 0.001406 0.000022 -0.000032 -0.000038 -0.000603 12 H 0.000000 0.000022 -0.002020 -0.000600 -0.000038 13 C 0.000031 -0.000014 -0.034947 -0.000265 0.003845 14 H 0.000000 0.000000 -0.001635 0.000001 -0.000026 15 C 0.000002 -0.000014 0.404820 0.003842 -0.000265 16 C -0.001273 0.185071 -0.000020 0.002818 -0.000183 17 C 0.565239 0.185094 0.000002 -0.000185 0.002835 18 O -0.000001 -0.045016 0.000000 0.002994 -0.000009 19 O 8.142148 -0.045016 0.000000 -0.000009 0.003010 20 O -0.045016 8.640010 0.000000 0.000599 0.000580 21 H 0.000000 0.000000 0.422448 -0.000026 0.000001 22 H -0.000009 0.000599 -0.000026 0.457517 -0.004040 23 H 0.003010 0.000580 0.000001 -0.004040 0.457487 Mulliken charges: 1 1 C -0.454801 2 C -0.247940 3 C -0.248081 4 C -0.454748 5 H 0.255132 6 H 0.255132 7 C -0.350826 8 H 0.287676 9 C -0.350861 10 H 0.287699 11 H 0.262455 12 H 0.262451 13 C -0.207841 14 H 0.242884 15 C -0.207944 16 C 0.897074 17 C 0.897174 18 O -0.583195 19 O -0.583229 20 O -0.716282 21 H 0.242878 22 H 0.257612 23 H 0.257584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057942 2 C 0.014510 3 C 0.014373 4 C 0.057968 7 C -0.063150 9 C -0.063162 13 C 0.035043 15 C 0.034933 16 C 0.897074 17 C 0.897174 18 O -0.583195 19 O -0.583229 20 O -0.716282 Electronic spatial extent (au): = 1847.5737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5122 Y= 0.0022 Z= -2.2068 Tot= 5.9375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0109 YY= -84.6385 ZZ= -70.1064 XY= -0.0022 XZ= -2.0892 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7589 YY= -4.3866 ZZ= 10.1455 XY= -0.0022 XZ= -2.0892 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5700 YYY= 0.0361 ZZZ= 1.6697 XYY= -30.7304 XXY= -0.0309 XXZ= -14.3765 XZZ= -0.5408 YZZ= -0.0017 YYZ= -5.9601 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7570 YYYY= -857.5963 ZZZZ= -408.7503 XXXY= -0.0570 XXXZ= 12.8913 YYYX= 0.0110 YYYZ= 0.0001 ZZZX= 7.5792 ZZZY= 0.0046 XXYY= -375.4621 XXZZ= -245.9412 YYZZ= -186.0724 XXYZ= -0.0118 YYXZ= 0.9521 ZZXY= 0.0043 N-N= 8.242774606684D+02 E-N=-3.065675834906D+03 KE= 6.044419415195D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RHF|3-21G|C10H10O3|KL1111|22-Mar-20 15|0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connec tivity||Title Card Required||0,1|C,-0.9535582388,0.8254826194,1.496866 4425|C,-1.4107572806,1.3985859223,0.1667058285|C,-1.4676900444,-1.3260 378703,0.2076196773|C,-0.9867047202,-0.7328159385,1.5204763261|H,-1.65 32473468,1.1963150815,2.2382550279|H,-1.7016833344,-1.0509442153,2.271 6988311|C,0.296864084,0.6670154709,-1.1218335703|H,-0.0223657984,1.295 5726573,-1.9178407616|C,0.2680931484,-0.7056071718,-1.1008425592|H,-0. 0774728986,-1.3443653547,-1.8775150528|H,-1.3635042868,-2.390121555,0. 1060437375|H,-1.2622765679,2.4538425639,0.0331967603|C,-2.4002100245,- 0.6535836143,-0.5375614589|H,-2.9867078063,-1.1789227671,-1.2667275657 |C,-2.3710558457,0.7434937654,-0.5585114603|C,1.3847313789,1.115992221 6,-0.2220587364|C,1.336640238,-1.1721967909,-0.1869262088|O,1.79483320 14,2.2061617522,0.0274022421|O,1.7005815494,-2.2704952283,0.0962128135 |O,1.906755435,-0.0306510728,0.378101942|H,-2.9356177587,1.2707783174, -1.3034167142|H,0.01539105,1.2077827215,1.7782259461|H,-0.0349037331,- 1.1472237647,1.8146652133||Version=EM64W-G09RevD.01|State=1-A|HF=-605. 6035912|RMSD=5.907e-009|RMSF=2.195e-005|Dipole=-2.1921605,0.0334833,-0 .8063446|Quadrupole=-4.3604955,-3.2583352,7.6188307,0.0023211,-1.21199 66,0.1933324|PG=C01 [X(C10H10O3)]||@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 13:52:40 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9535582388,0.8254826194,1.4968664425 C,0,-1.4107572806,1.3985859223,0.1667058285 C,0,-1.4676900444,-1.3260378703,0.2076196773 C,0,-0.9867047202,-0.7328159385,1.5204763261 H,0,-1.6532473468,1.1963150815,2.2382550279 H,0,-1.7016833344,-1.0509442153,2.2716988311 C,0,0.296864084,0.6670154709,-1.1218335703 H,0,-0.0223657984,1.2955726573,-1.9178407616 C,0,0.2680931484,-0.7056071718,-1.1008425592 H,0,-0.0774728986,-1.3443653547,-1.8775150528 H,0,-1.3635042868,-2.390121555,0.1060437375 H,0,-1.2622765679,2.4538425639,0.0331967603 C,0,-2.4002100245,-0.6535836143,-0.5375614589 H,0,-2.9867078063,-1.1789227671,-1.2667275657 C,0,-2.3710558457,0.7434937654,-0.5585114603 C,0,1.3847313789,1.1159922216,-0.2220587364 C,0,1.336640238,-1.1721967909,-0.1869262088 O,0,1.7948332014,2.2061617522,0.0274022421 O,0,1.7005815494,-2.2704952283,0.0962128135 O,0,1.906755435,-0.0306510728,0.378101942 H,0,-2.9356177587,1.2707783174,-1.3034167142 H,0,0.01539105,1.2077827215,1.7782259461 H,0,-0.0349037331,-1.1472237647,1.8146652133 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5588 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0848 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.079 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.2609 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.3701 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5188 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2605 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.3701 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0848 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.079 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0633 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3731 calculate D2E/DX2 analytically ! ! R16 R(7,16) 1.4814 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0633 calculate D2E/DX2 analytically ! ! R18 R(9,17) 1.4815 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0731 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.3975 calculate D2E/DX2 analytically ! ! R21 R(15,21) 1.0731 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.3955 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.3955 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.586 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 105.9859 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.408 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.522 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 111.6752 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 106.2538 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 98.6084 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 115.977 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 119.6122 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 98.2022 calculate D2E/DX2 analytically ! ! A11 A(7,2,15) 94.1859 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 120.0587 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 98.6249 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 115.9768 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 119.6027 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 98.204 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 94.1921 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 120.0582 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.587 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 108.5221 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 111.6733 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 105.9817 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 111.4089 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 106.2579 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 90.4941 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 107.3935 calculate D2E/DX2 analytically ! ! A27 A(2,7,16) 96.3392 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 126.5904 calculate D2E/DX2 analytically ! ! A29 A(8,7,16) 119.7355 calculate D2E/DX2 analytically ! ! A30 A(9,7,16) 108.0032 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 107.4162 calculate D2E/DX2 analytically ! ! A32 A(3,9,10) 90.4795 calculate D2E/DX2 analytically ! ! A33 A(3,9,17) 96.3339 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 126.5955 calculate D2E/DX2 analytically ! ! A35 A(7,9,17) 108.0088 calculate D2E/DX2 analytically ! ! A36 A(10,9,17) 119.7229 calculate D2E/DX2 analytically ! ! A37 A(3,13,14) 120.0844 calculate D2E/DX2 analytically ! ! A38 A(3,13,15) 118.987 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 119.3791 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 118.9897 calculate D2E/DX2 analytically ! ! A41 A(2,15,21) 120.0797 calculate D2E/DX2 analytically ! ! A42 A(13,15,21) 119.3809 calculate D2E/DX2 analytically ! ! A43 A(7,16,18) 131.1013 calculate D2E/DX2 analytically ! ! A44 A(7,16,20) 106.6712 calculate D2E/DX2 analytically ! ! A45 A(18,16,20) 122.2176 calculate D2E/DX2 analytically ! ! A46 A(9,17,19) 131.1024 calculate D2E/DX2 analytically ! ! A47 A(9,17,20) 106.6672 calculate D2E/DX2 analytically ! ! A48 A(19,17,20) 122.2205 calculate D2E/DX2 analytically ! ! A49 A(16,20,17) 110.1929 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.0296 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.5782 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 32.8139 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 174.4766 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 70.928 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -85.68 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 59.3231 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -44.2254 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,15) 159.1666 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0444 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -116.9474 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 126.2539 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 117.0406 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0488 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -116.7499 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -126.1647 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 116.8435 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) 0.0448 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) -168.1897 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,9) 62.9535 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,16) -48.1881 calculate D2E/DX2 analytically ! ! D22 D(12,2,7,8) -50.1943 calculate D2E/DX2 analytically ! ! D23 D(12,2,7,9) -179.0512 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,16) 69.8073 calculate D2E/DX2 analytically ! ! D25 D(15,2,7,8) 71.0016 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,9) -57.8552 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,16) -168.9968 calculate D2E/DX2 analytically ! ! D28 D(1,2,15,13) -34.9203 calculate D2E/DX2 analytically ! ! D29 D(1,2,15,21) 159.3594 calculate D2E/DX2 analytically ! ! D30 D(7,2,15,13) 67.4497 calculate D2E/DX2 analytically ! ! D31 D(7,2,15,21) -98.2706 calculate D2E/DX2 analytically ! ! D32 D(12,2,15,13) 169.4333 calculate D2E/DX2 analytically ! ! D33 D(12,2,15,21) 3.713 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,1) 66.9739 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,6) -174.5342 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,23) -59.3779 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 170.5333 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,6) -70.9748 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,23) 44.1816 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -32.8845 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) 85.6074 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,23) -159.2362 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,7) -62.9676 calculate D2E/DX2 analytically ! ! D44 D(4,3,9,10) 168.1699 calculate D2E/DX2 analytically ! ! D45 D(4,3,9,17) 48.1833 calculate D2E/DX2 analytically ! ! D46 D(11,3,9,7) 179.0327 calculate D2E/DX2 analytically ! ! D47 D(11,3,9,10) 50.1702 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,17) -69.8164 calculate D2E/DX2 analytically ! ! D49 D(13,3,9,7) 57.8356 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,10) -71.0268 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,17) 168.9865 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -159.3424 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) 34.9371 calculate D2E/DX2 analytically ! ! D54 D(9,3,13,14) 98.2664 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,15) -67.4541 calculate D2E/DX2 analytically ! ! D56 D(11,3,13,14) -3.723 calculate D2E/DX2 analytically ! ! D57 D(11,3,13,15) -169.4435 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,3) 0.0131 calculate D2E/DX2 analytically ! ! D59 D(2,7,9,10) 104.1272 calculate D2E/DX2 analytically ! ! D60 D(2,7,9,17) -102.9048 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,3) -104.0988 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,10) 0.0153 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,17) 152.9832 calculate D2E/DX2 analytically ! ! D64 D(16,7,9,3) 102.9257 calculate D2E/DX2 analytically ! ! D65 D(16,7,9,10) -152.9602 calculate D2E/DX2 analytically ! ! D66 D(16,7,9,17) 0.0077 calculate D2E/DX2 analytically ! ! D67 D(2,7,16,18) -72.2721 calculate D2E/DX2 analytically ! ! D68 D(2,7,16,20) 106.576 calculate D2E/DX2 analytically ! ! D69 D(8,7,16,18) 21.9401 calculate D2E/DX2 analytically ! ! D70 D(8,7,16,20) -159.2119 calculate D2E/DX2 analytically ! ! D71 D(9,7,16,18) 177.0963 calculate D2E/DX2 analytically ! ! D72 D(9,7,16,20) -4.0557 calculate D2E/DX2 analytically ! ! D73 D(3,9,17,19) 72.2303 calculate D2E/DX2 analytically ! ! D74 D(3,9,17,20) -106.6125 calculate D2E/DX2 analytically ! ! D75 D(7,9,17,19) -177.1143 calculate D2E/DX2 analytically ! ! D76 D(7,9,17,20) 4.0429 calculate D2E/DX2 analytically ! ! D77 D(10,9,17,19) -21.9599 calculate D2E/DX2 analytically ! ! D78 D(10,9,17,20) 159.1974 calculate D2E/DX2 analytically ! ! D79 D(3,13,15,2) 0.0043 calculate D2E/DX2 analytically ! ! D80 D(3,13,15,21) 165.8258 calculate D2E/DX2 analytically ! ! D81 D(14,13,15,2) -165.8183 calculate D2E/DX2 analytically ! ! D82 D(14,13,15,21) 0.0032 calculate D2E/DX2 analytically ! ! D83 D(7,16,20,17) 6.7425 calculate D2E/DX2 analytically ! ! D84 D(18,16,20,17) -174.2835 calculate D2E/DX2 analytically ! ! D85 D(9,17,20,16) -6.7376 calculate D2E/DX2 analytically ! ! D86 D(19,17,20,16) 174.2931 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 -0.953558 0.825483 1.496866 2 6 0 -1.410757 1.398586 0.166706 3 6 0 -1.467690 -1.326038 0.207620 4 6 0 -0.986705 -0.732816 1.520476 5 1 0 -1.653247 1.196315 2.238255 6 1 0 -1.701683 -1.050944 2.271699 7 6 0 0.296864 0.667015 -1.121834 8 1 0 -0.022366 1.295573 -1.917841 9 6 0 0.268093 -0.705607 -1.100843 10 1 0 -0.077473 -1.344365 -1.877515 11 1 0 -1.363504 -2.390122 0.106044 12 1 0 -1.262277 2.453843 0.033197 13 6 0 -2.400210 -0.653584 -0.537561 14 1 0 -2.986708 -1.178923 -1.266728 15 6 0 -2.371056 0.743494 -0.558511 16 6 0 1.384731 1.115992 -0.222059 17 6 0 1.336640 -1.172197 -0.186926 18 8 0 1.794833 2.206162 0.027402 19 8 0 1.700582 -2.270495 0.096213 20 8 0 1.906755 -0.030651 0.378102 21 1 0 -2.935618 1.270778 -1.303417 22 1 0 0.015391 1.207783 1.778226 23 1 0 -0.034904 -1.147224 1.814665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518817 0.000000 3 C 2.560377 2.725526 0.000000 4 C 1.558830 2.560349 1.518832 0.000000 5 H 1.084776 2.095479 3.243482 2.163569 0.000000 6 H 2.163570 3.242812 2.095436 1.084774 2.248030 7 C 2.906245 2.260863 2.975459 3.254056 3.920878 8 H 3.570480 2.506706 3.671428 4.106864 4.465732 9 C 3.253423 2.975373 2.260520 2.906298 4.296328 10 H 4.106363 3.671548 2.506158 3.570300 5.087011 11 H 3.527400 3.789488 1.073986 2.211167 4.182440 12 H 2.211152 1.073982 3.789474 3.527426 2.568368 13 C 2.901609 2.384619 1.370067 2.497958 3.418367 14 H 3.973511 3.343935 2.121970 3.459412 4.439006 15 C 2.498119 1.370131 2.384531 2.901398 2.922704 16 C 2.916624 2.836504 3.779476 3.475375 3.910104 17 C 3.474319 3.779176 2.836124 2.916541 4.520042 18 O 3.408703 3.308685 4.811753 4.313214 4.218640 19 O 4.311771 4.811191 3.307923 3.408004 5.277811 20 O 3.188415 3.618466 3.618560 3.189070 4.199909 21 H 3.459542 2.121979 3.343875 3.973289 3.767421 22 H 1.078971 2.160394 3.329652 2.199217 1.730928 23 H 2.199203 3.330149 2.160427 1.078984 2.879347 6 7 8 9 10 6 H 0.000000 7 C 4.296701 0.000000 8 H 5.087091 1.063306 0.000000 9 C 3.920882 1.373085 2.180957 0.000000 10 H 4.465437 2.181017 2.640821 1.063319 0.000000 11 H 2.568623 3.689254 4.413514 2.637475 2.584954 12 H 4.181806 2.637758 2.585636 3.689200 4.413724 13 C 2.921948 3.059341 3.370241 2.727606 2.769073 14 H 3.766713 3.769659 3.915916 3.293216 2.977261 15 C 3.417332 2.727816 2.769280 3.059269 3.370378 16 C 4.521106 1.481428 2.210848 2.310274 3.306348 17 C 3.910364 2.310387 3.306486 1.481466 2.210757 18 O 5.279321 2.435903 2.813424 3.475956 4.443026 19 O 4.218465 3.476065 4.443174 2.435947 2.813325 20 O 4.200897 2.308310 3.278983 2.308258 3.278844 21 H 4.437842 3.293394 2.977443 3.769735 3.916319 22 H 2.879880 2.963444 3.697302 3.466115 4.459431 23 H 1.730983 3.467645 4.460831 2.964290 3.697685 11 12 13 14 15 11 H 0.000000 12 H 4.845569 0.000000 13 C 2.122393 3.358088 0.000000 14 H 2.446690 4.226163 1.073147 0.000000 15 C 3.358026 2.122452 1.397539 2.139225 0.000000 16 C 4.466910 2.976852 4.190074 5.046528 3.789181 17 C 2.976567 4.466652 3.788925 4.456159 4.189864 18 O 5.577374 3.067132 5.108397 5.999725 4.453911 19 O 3.066436 5.576905 4.453377 5.001981 5.107937 20 O 4.041747 4.041588 4.447070 5.288665 4.447046 21 H 4.226146 2.446681 2.139244 2.450508 1.073146 22 H 4.200293 2.496042 3.829188 4.897010 3.372096 23 H 2.495869 4.200923 3.372139 4.267216 3.829411 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 O 1.191169 3.416019 0.000000 19 O 3.416044 1.191168 4.478178 0.000000 20 O 1.395526 1.395498 2.266903 2.266908 0.000000 21 H 4.456311 5.046471 5.002318 5.999494 5.288648 22 H 2.425831 3.357354 2.688598 4.215146 2.659196 23 H 3.359428 2.426546 4.217516 2.688257 2.660919 21 22 23 21 H 0.000000 22 H 4.267194 0.000000 23 H 4.897276 2.355825 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 -0.940942 0.779202 1.441737 2 6 0 -1.372190 1.363194 0.107651 3 6 0 -1.373119 -1.362331 0.106601 4 6 0 -0.942064 -0.779627 1.441329 5 1 0 -1.668975 1.124136 2.168185 6 1 0 -1.671210 -1.123893 2.166975 7 6 0 0.386213 0.686761 -1.142131 8 1 0 0.076553 1.320803 -1.937568 9 6 0 0.385645 -0.686323 -1.142283 10 1 0 0.075690 -1.320018 -1.937901 11 1 0 -1.243809 -2.422362 -0.007681 12 1 0 -1.242145 2.423207 -0.005923 13 6 0 -2.298048 -0.697784 -0.654954 14 1 0 -2.852510 -1.223775 -1.408312 15 6 0 -2.297612 0.699755 -0.654387 16 6 0 1.438500 1.144087 -0.205021 17 6 0 1.437421 -1.144877 -0.205139 18 8 0 1.818422 2.238482 0.072186 19 8 0 1.816143 -2.239696 0.072027 20 8 0 1.967240 -0.000692 0.392815 21 1 0 -2.851776 1.226733 -1.407275 22 1 0 0.011419 1.176947 1.756360 23 1 0 0.009501 -1.178878 1.756496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022885 0.9008019 0.6865503 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2774606684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.76D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Physical\Diels-Alder\III_EXO_HF_OPT+freq_TS_FROZEN_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.603591197 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45999723. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.53D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.33D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.65D-10 2.78D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.48D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.72D-13 2.60D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.34D-14 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 40 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 9453 ScalPx= 1.32D+00 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. Keep R1 ints in memory in canonical form, NReq=46000252. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.12D-01 9.30D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.40D-02 3.59D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D-06 2.27D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.77D-08 1.42D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.23D-10 1.48D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.20D-13 1.00D-07. 13 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.43D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 472 with 72 vectors. Isotropic polarizability for W= 0.000000 96.31 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52372 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22301 -11.22231 -11.22169 -11.22133 -11.19549 Alpha occ. eigenvalues -- -11.19512 -11.19403 -11.19367 -1.50656 -1.44277 Alpha occ. eigenvalues -- -1.39049 -1.17840 -1.11762 -1.04653 -1.04308 Alpha occ. eigenvalues -- -0.94134 -0.87697 -0.84843 -0.83771 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70683 -0.69604 -0.69208 -0.65793 Alpha occ. eigenvalues -- -0.63646 -0.63099 -0.61804 -0.61489 -0.60934 Alpha occ. eigenvalues -- -0.57841 -0.57402 -0.57258 -0.51826 -0.51783 Alpha occ. eigenvalues -- -0.49787 -0.48472 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35526 -0.32323 Alpha virt. eigenvalues -- 0.05808 0.09588 0.21745 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28346 0.28731 0.30201 0.30690 Alpha virt. eigenvalues -- 0.33302 0.33924 0.35536 0.36077 0.38315 Alpha virt. eigenvalues -- 0.38936 0.40577 0.41113 0.42104 0.44816 Alpha virt. eigenvalues -- 0.47680 0.49052 0.56540 0.57760 0.64789 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72611 0.83608 0.88138 Alpha virt. eigenvalues -- 0.89025 0.90479 0.93510 0.94386 0.98049 Alpha virt. eigenvalues -- 0.98419 1.00141 1.01704 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07183 1.07853 1.07983 1.10519 1.11755 Alpha virt. eigenvalues -- 1.13160 1.16324 1.18561 1.21674 1.23286 Alpha virt. eigenvalues -- 1.26237 1.26632 1.29430 1.29752 1.30148 Alpha virt. eigenvalues -- 1.32038 1.33759 1.34169 1.35386 1.38443 Alpha virt. eigenvalues -- 1.40047 1.42167 1.43181 1.50879 1.54297 Alpha virt. eigenvalues -- 1.60816 1.64323 1.70221 1.76957 1.77247 Alpha virt. eigenvalues -- 1.82423 1.88872 1.90564 1.93181 1.93629 Alpha virt. eigenvalues -- 1.96264 1.96587 2.00682 2.02864 2.09141 Alpha virt. eigenvalues -- 2.14245 2.16486 2.32319 2.43092 2.51570 Alpha virt. eigenvalues -- 2.63992 3.29729 3.57296 3.74199 3.96334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494880 0.263946 -0.063635 0.219284 0.396830 -0.043406 2 C 0.263946 5.466010 -0.041947 -0.063634 -0.053582 0.003718 3 C -0.063635 -0.041947 5.466283 0.263967 0.003719 -0.053598 4 C 0.219284 -0.063634 0.263967 5.494838 -0.043400 0.396847 5 H 0.396830 -0.053582 0.003719 -0.043400 0.472139 -0.006038 6 H -0.043406 0.003718 -0.053598 0.396847 -0.006038 0.472141 7 C -0.015593 0.046131 -0.019627 -0.002604 0.001202 -0.000019 8 H 0.000205 -0.009586 0.000604 0.000012 0.000001 0.000001 9 C -0.002610 -0.019628 0.046109 -0.015581 -0.000019 0.001202 10 H 0.000012 0.000604 -0.009606 0.000205 0.000001 0.000001 11 H 0.002204 0.000028 0.397123 -0.033041 -0.000021 -0.000868 12 H -0.033046 0.397117 0.000028 0.002204 -0.000871 -0.000021 13 C 0.009937 -0.103379 0.441526 -0.105607 0.000165 -0.001975 14 H -0.000001 0.002528 -0.036909 0.001921 -0.000006 -0.000026 15 C -0.105548 0.441597 -0.103404 0.009929 -0.001963 0.000169 16 C -0.018040 -0.005667 0.001196 0.002128 0.000034 0.000004 17 C 0.002126 0.001198 -0.005685 -0.018060 0.000004 0.000034 18 O -0.002737 -0.000239 0.000001 0.000035 -0.000020 0.000000 19 O 0.000035 0.000001 -0.000237 -0.002744 0.000000 -0.000020 20 O 0.000842 -0.000442 -0.000442 0.000846 0.000026 0.000026 21 H 0.001920 -0.036910 0.002528 -0.000001 -0.000026 -0.000006 22 H 0.380064 -0.042829 0.002904 -0.032870 -0.025165 0.001860 23 H -0.032868 0.002906 -0.042817 0.380074 0.001856 -0.025159 7 8 9 10 11 12 1 C -0.015593 0.000205 -0.002610 0.000012 0.002204 -0.033046 2 C 0.046131 -0.009586 -0.019628 0.000604 0.000028 0.397117 3 C -0.019627 0.000604 0.046109 -0.009606 0.397123 0.000028 4 C -0.002604 0.000012 -0.015581 0.000205 -0.033041 0.002204 5 H 0.001202 0.000001 -0.000019 0.000001 -0.000021 -0.000871 6 H -0.000019 0.000001 0.001202 0.000001 -0.000868 -0.000021 7 C 5.966691 0.395181 0.187387 -0.024585 0.000445 -0.009907 8 H 0.395181 0.378456 -0.024599 -0.000122 -0.000007 0.000215 9 C 0.187387 -0.024599 5.966785 0.395168 -0.009917 0.000445 10 H -0.024585 -0.000122 0.395168 0.378469 0.000216 -0.000007 11 H 0.000445 -0.000007 -0.009917 0.000216 0.415118 0.000001 12 H -0.009907 0.000215 0.000445 -0.000007 0.000001 0.415118 13 C -0.030589 -0.000015 -0.026806 -0.005099 -0.036372 0.003160 14 H -0.000005 0.000000 0.000893 0.000138 -0.002021 -0.000032 15 C -0.026775 -0.005089 -0.030589 -0.000014 0.003162 -0.036364 16 C 0.145226 -0.025836 -0.075638 0.002258 -0.000021 0.000762 17 C -0.075626 0.002258 0.145234 -0.025846 0.000761 -0.000021 18 O -0.082099 -0.000912 0.003663 -0.000003 0.000000 0.001404 19 O 0.003662 -0.000003 -0.082090 -0.000910 0.001406 0.000000 20 O -0.104351 0.001394 -0.104353 0.001395 0.000022 0.000022 21 H 0.000892 0.000138 -0.000005 0.000000 -0.000032 -0.002020 22 H -0.004783 0.000034 0.000573 -0.000008 -0.000038 -0.000600 23 H 0.000570 -0.000008 -0.004764 0.000034 -0.000603 -0.000038 13 14 15 16 17 18 1 C 0.009937 -0.000001 -0.105548 -0.018040 0.002126 -0.002737 2 C -0.103379 0.002528 0.441597 -0.005667 0.001198 -0.000239 3 C 0.441526 -0.036909 -0.103404 0.001196 -0.005685 0.000001 4 C -0.105607 0.001921 0.009929 0.002128 -0.018060 0.000035 5 H 0.000165 -0.000006 -0.001963 0.000034 0.000004 -0.000020 6 H -0.001975 -0.000026 0.000169 0.000004 0.000034 0.000000 7 C -0.030589 -0.000005 -0.026775 0.145226 -0.075626 -0.082099 8 H -0.000015 0.000000 -0.005089 -0.025836 0.002258 -0.000912 9 C -0.026806 0.000893 -0.030589 -0.075638 0.145234 0.003663 10 H -0.005099 0.000138 -0.000014 0.002258 -0.025846 -0.000003 11 H -0.036372 -0.002021 0.003162 -0.000021 0.000761 0.000000 12 H 0.003160 -0.000032 -0.036364 0.000762 -0.000021 0.001404 13 C 5.267120 0.404824 0.421985 0.000285 0.000028 0.000002 14 H 0.404824 0.422441 -0.034950 0.000002 -0.000020 0.000000 15 C 0.421985 -0.034950 5.267073 0.000025 0.000286 0.000030 16 C 0.000285 0.000002 0.000025 4.406697 -0.082175 0.565272 17 C 0.000028 -0.000020 0.000286 -0.082175 4.406617 -0.001273 18 O 0.000002 0.000000 0.000030 0.565272 -0.001273 8.142104 19 O 0.000031 0.000000 0.000002 -0.001273 0.565239 -0.000001 20 O -0.000014 0.000000 -0.000014 0.185071 0.185094 -0.045016 21 H -0.034947 -0.001635 0.404820 -0.000020 0.000002 0.000000 22 H -0.000265 0.000001 0.003842 0.002818 -0.000185 0.002994 23 H 0.003845 -0.000026 -0.000265 -0.000183 0.002835 -0.000009 19 20 21 22 23 1 C 0.000035 0.000842 0.001920 0.380064 -0.032868 2 C 0.000001 -0.000442 -0.036910 -0.042829 0.002906 3 C -0.000237 -0.000442 0.002528 0.002904 -0.042817 4 C -0.002744 0.000846 -0.000001 -0.032870 0.380074 5 H 0.000000 0.000026 -0.000026 -0.025165 0.001856 6 H -0.000020 0.000026 -0.000006 0.001860 -0.025159 7 C 0.003662 -0.104351 0.000892 -0.004783 0.000570 8 H -0.000003 0.001394 0.000138 0.000034 -0.000008 9 C -0.082090 -0.104353 -0.000005 0.000573 -0.004764 10 H -0.000910 0.001395 0.000000 -0.000008 0.000034 11 H 0.001406 0.000022 -0.000032 -0.000038 -0.000603 12 H 0.000000 0.000022 -0.002020 -0.000600 -0.000038 13 C 0.000031 -0.000014 -0.034947 -0.000265 0.003845 14 H 0.000000 0.000000 -0.001635 0.000001 -0.000026 15 C 0.000002 -0.000014 0.404820 0.003842 -0.000265 16 C -0.001273 0.185071 -0.000020 0.002818 -0.000183 17 C 0.565239 0.185094 0.000002 -0.000185 0.002835 18 O -0.000001 -0.045016 0.000000 0.002994 -0.000009 19 O 8.142148 -0.045016 0.000000 -0.000009 0.003010 20 O -0.045016 8.640010 0.000000 0.000599 0.000580 21 H 0.000000 0.000000 0.422448 -0.000026 0.000001 22 H -0.000009 0.000599 -0.000026 0.457517 -0.004040 23 H 0.003010 0.000580 0.000001 -0.004040 0.457487 Mulliken charges: 1 1 C -0.454801 2 C -0.247940 3 C -0.248081 4 C -0.454748 5 H 0.255132 6 H 0.255132 7 C -0.350826 8 H 0.287676 9 C -0.350861 10 H 0.287699 11 H 0.262455 12 H 0.262451 13 C -0.207841 14 H 0.242884 15 C -0.207944 16 C 0.897074 17 C 0.897174 18 O -0.583195 19 O -0.583229 20 O -0.716282 21 H 0.242878 22 H 0.257612 23 H 0.257584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057942 2 C 0.014510 3 C 0.014373 4 C 0.057968 7 C -0.063150 9 C -0.063162 13 C 0.035043 15 C 0.034933 16 C 0.897074 17 C 0.897174 18 O -0.583195 19 O -0.583229 20 O -0.716282 APT charges: 1 1 C 0.049002 2 C -0.059461 3 C -0.059760 4 C 0.049121 5 H 0.008272 6 H 0.008239 7 C -0.090427 8 H 0.039253 9 C -0.090060 10 H 0.039211 11 H 0.038207 12 H 0.038188 13 C -0.094180 14 H 0.058622 15 C -0.094345 16 C 1.222346 17 C 1.222232 18 O -0.765555 19 O -0.765526 20 O -0.869374 21 H 0.058604 22 H 0.028710 23 H 0.028681 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085984 2 C -0.021272 3 C -0.021553 4 C 0.086041 7 C -0.051174 9 C -0.050849 13 C -0.035558 15 C -0.035740 16 C 1.222346 17 C 1.222232 18 O -0.765555 19 O -0.765526 20 O -0.869374 Electronic spatial extent (au): = 1847.5737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5122 Y= 0.0022 Z= -2.2068 Tot= 5.9375 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0109 YY= -84.6385 ZZ= -70.1064 XY= -0.0022 XZ= -2.0892 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7589 YY= -4.3866 ZZ= 10.1455 XY= -0.0022 XZ= -2.0892 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5700 YYY= 0.0361 ZZZ= 1.6697 XYY= -30.7304 XXY= -0.0309 XXZ= -14.3765 XZZ= -0.5408 YZZ= -0.0017 YYZ= -5.9601 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7570 YYYY= -857.5963 ZZZZ= -408.7503 XXXY= -0.0570 XXXZ= 12.8913 YYYX= 0.0110 YYYZ= 0.0001 ZZZX= 7.5792 ZZZY= 0.0046 XXYY= -375.4620 XXZZ= -245.9412 YYZZ= -186.0724 XXYZ= -0.0118 YYXZ= 0.9521 ZZXY= 0.0043 N-N= 8.242774606684D+02 E-N=-3.065675834606D+03 KE= 6.044419411204D+02 Exact polarizability: 102.637 0.012 111.380 5.201 0.004 74.906 Approx polarizability: 99.861 0.018 122.583 7.897 0.007 70.675 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 --- -647.6178 -1.6468 0.0005 0.0007 0.0009 0.7603 Low frequencies --- 2.6030 42.4461 131.3817 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.9137044 19.1171762 8.9229529 Diagonal vibrational hyperpolarizability: -322.6763445 0.0633691 -9.9778318 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 -- -647.6178 42.4458 131.3817 Red. masses -- 7.8756 4.4555 6.9165 Frc consts -- 1.9461 0.0047 0.0703 IR Inten -- 67.5182 0.5149 0.0051 Raman Activ -- 123.0120 0.4902 3.1619 Depolar (P) -- 0.5617 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 2 6 0.33 -0.09 -0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 3 6 0.33 0.09 -0.17 0.11 0.04 0.11 -0.19 0.04 0.06 4 6 0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 5 1 -0.10 0.03 -0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 6 1 -0.10 -0.03 -0.13 0.19 0.14 0.11 0.01 0.08 0.09 7 6 -0.29 0.11 0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 8 1 0.21 -0.04 -0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 9 6 -0.29 -0.11 0.23 -0.02 0.02 -0.03 0.02 -0.15 0.03 10 1 0.21 0.04 -0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 11 1 0.13 0.06 -0.07 0.17 0.04 0.20 -0.35 0.02 0.09 12 1 0.13 -0.06 -0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 13 6 -0.04 0.10 -0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 14 1 -0.21 0.00 0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 15 6 -0.04 -0.10 -0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 16 6 -0.03 0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 17 6 -0.03 -0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 18 8 0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 19 8 0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 20 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 0.00 0.00 21 1 -0.21 0.00 0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 22 1 -0.02 -0.01 0.10 -0.18 0.35 -0.02 0.03 -0.01 0.07 23 1 -0.02 0.01 0.10 0.18 0.34 0.03 -0.03 -0.01 -0.07 4 5 6 A A A Frequencies -- 155.0030 192.6132 230.0798 Red. masses -- 8.9836 13.6472 5.5498 Frc consts -- 0.1272 0.2983 0.1731 IR Inten -- 6.3349 0.2307 0.8700 Raman Activ -- 1.5744 0.1584 2.2028 Depolar (P) -- 0.4315 0.7497 0.7500 Depolar (U) -- 0.6028 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.03 -0.12 0.00 0.00 0.08 -0.05 -0.09 2 6 0.17 0.00 -0.02 -0.08 0.00 -0.01 0.23 -0.13 -0.19 3 6 0.18 0.00 -0.02 -0.08 0.00 -0.01 -0.23 -0.13 0.19 4 6 0.23 0.00 -0.03 -0.12 0.00 0.00 -0.08 -0.05 0.09 5 1 0.24 -0.01 -0.02 -0.12 0.01 0.00 0.05 0.10 -0.20 6 1 0.24 0.01 -0.02 -0.12 0.00 0.00 -0.05 0.10 0.20 7 6 0.05 0.00 -0.19 -0.02 0.00 0.10 -0.04 0.12 0.06 8 1 0.05 0.02 -0.17 -0.09 0.00 0.13 0.08 0.15 0.02 9 6 0.05 0.00 -0.19 -0.02 0.00 0.10 0.04 0.12 -0.06 10 1 0.05 -0.01 -0.17 -0.09 0.00 0.13 -0.08 0.15 -0.02 11 1 0.20 0.01 -0.04 -0.08 0.00 0.00 -0.25 -0.14 0.22 12 1 0.20 -0.01 -0.04 -0.08 0.00 0.00 0.25 -0.14 -0.22 13 6 0.12 0.00 0.05 -0.07 0.00 -0.03 -0.10 -0.10 0.09 14 1 0.07 0.00 0.08 -0.05 0.00 -0.04 -0.16 -0.12 0.15 15 6 0.12 0.00 0.05 -0.07 0.00 -0.03 0.10 -0.10 -0.09 16 6 -0.12 0.01 -0.03 0.13 0.01 -0.04 0.04 0.07 0.06 17 6 -0.12 -0.01 -0.03 0.13 -0.01 -0.04 -0.04 0.07 -0.06 18 8 -0.33 0.02 0.19 -0.15 0.04 0.23 0.10 0.05 0.06 19 8 -0.33 -0.02 0.20 -0.15 -0.04 0.23 -0.10 0.05 -0.06 20 8 -0.11 0.00 -0.04 0.60 0.00 -0.50 0.00 0.05 0.00 21 1 0.07 0.00 0.08 -0.05 0.00 -0.04 0.16 -0.12 -0.15 22 1 0.22 0.02 -0.04 -0.12 0.02 -0.01 0.09 -0.13 -0.04 23 1 0.22 -0.02 -0.04 -0.12 -0.02 -0.01 -0.09 -0.12 0.04 7 8 9 A A A Frequencies -- 263.2046 265.2074 403.2547 Red. masses -- 1.9067 3.7358 3.4722 Frc consts -- 0.0778 0.1548 0.3327 IR Inten -- 0.0175 3.6676 5.7835 Raman Activ -- 0.7914 4.9251 12.1966 Depolar (P) -- 0.7500 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.05 -0.14 0.00 0.16 0.15 -0.01 -0.05 2 6 -0.04 0.00 0.01 0.07 0.00 0.09 -0.10 0.02 0.04 3 6 0.05 0.00 0.00 0.06 0.00 0.09 -0.10 -0.02 0.04 4 6 -0.16 0.03 0.06 -0.13 0.00 0.16 0.15 0.01 -0.05 5 1 0.41 0.23 0.11 -0.26 0.01 0.05 0.32 -0.01 0.13 6 1 -0.42 0.23 -0.11 -0.22 -0.03 0.06 0.32 0.01 0.13 7 6 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.09 -0.01 0.15 8 1 0.00 0.00 -0.01 -0.05 0.00 0.00 -0.10 0.00 0.17 9 6 -0.02 0.00 0.02 -0.03 0.00 -0.02 -0.09 0.01 0.15 10 1 0.00 0.00 0.01 -0.05 0.00 -0.01 -0.10 0.00 0.17 11 1 0.11 0.01 0.01 0.10 0.01 0.11 -0.16 -0.03 0.08 12 1 -0.10 0.01 -0.01 0.11 -0.01 0.11 -0.16 0.03 0.08 13 6 0.05 -0.04 -0.04 0.20 0.00 -0.07 0.08 0.00 -0.13 14 1 0.12 -0.04 -0.09 0.38 0.01 -0.20 0.22 -0.01 -0.22 15 6 -0.04 -0.04 0.04 0.21 0.00 -0.08 0.08 0.00 -0.13 16 6 0.00 0.00 -0.01 -0.03 0.00 -0.05 -0.03 0.00 0.06 17 6 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.03 0.00 0.06 18 8 -0.03 0.00 0.04 -0.05 0.02 -0.07 -0.06 0.04 -0.07 19 8 0.02 0.00 -0.05 -0.05 -0.01 -0.07 -0.06 -0.04 -0.07 20 8 0.00 -0.01 0.00 -0.01 0.00 -0.05 0.05 0.00 0.04 21 1 -0.10 -0.04 0.08 0.39 0.00 -0.21 0.21 0.01 -0.22 22 1 0.30 -0.13 -0.29 -0.18 -0.01 0.29 0.20 0.00 -0.25 23 1 -0.31 -0.12 0.30 -0.15 0.02 0.26 0.20 0.00 -0.25 10 11 12 A A A Frequencies -- 436.1978 483.7277 588.1023 Red. masses -- 8.3114 6.0046 4.1051 Frc consts -- 0.9317 0.8278 0.8365 IR Inten -- 11.0832 0.3517 0.2498 Raman Activ -- 1.5553 10.4140 5.7845 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.02 0.03 0.11 0.04 -0.03 -0.15 -0.16 2 6 -0.07 0.00 0.06 0.05 0.00 0.02 -0.02 0.03 -0.15 3 6 -0.07 0.00 0.06 -0.05 0.00 -0.02 0.02 0.03 0.15 4 6 0.07 0.01 0.02 -0.03 0.11 -0.04 0.03 -0.15 0.16 5 1 0.17 0.01 0.12 0.06 0.12 0.06 -0.09 -0.09 -0.25 6 1 0.17 -0.01 0.12 -0.06 0.12 -0.06 0.09 -0.09 0.25 7 6 -0.18 0.03 -0.07 -0.24 0.04 0.27 -0.02 0.03 0.02 8 1 -0.23 -0.01 -0.07 -0.21 0.19 0.38 0.04 0.06 0.02 9 6 -0.18 -0.03 -0.07 0.24 0.04 -0.27 0.02 0.03 -0.02 10 1 -0.23 0.01 -0.07 0.21 0.19 -0.38 -0.04 0.06 -0.02 11 1 -0.15 -0.02 0.12 0.03 0.01 0.03 -0.03 0.05 -0.07 12 1 -0.15 0.02 0.12 -0.03 0.01 -0.03 0.03 0.05 0.07 13 6 0.07 0.01 -0.10 0.02 -0.02 -0.08 0.20 0.14 0.00 14 1 0.20 -0.01 -0.18 0.05 0.03 -0.13 0.47 0.06 -0.14 15 6 0.07 -0.01 -0.10 -0.02 -0.02 0.08 -0.20 0.14 0.00 16 6 -0.07 -0.01 -0.08 -0.13 -0.07 0.14 -0.02 -0.02 0.01 17 6 -0.07 0.01 -0.08 0.13 -0.07 -0.14 0.02 -0.02 -0.01 18 8 0.22 -0.20 0.24 -0.03 -0.04 -0.14 -0.02 -0.02 -0.03 19 8 0.22 0.20 0.24 0.03 -0.04 0.14 0.02 -0.02 0.03 20 8 -0.19 0.00 -0.22 0.00 -0.06 0.00 0.00 -0.03 0.00 21 1 0.20 0.01 -0.18 -0.05 0.03 0.13 -0.47 0.06 0.14 22 1 0.11 0.00 -0.11 0.06 0.06 0.03 -0.08 -0.09 -0.11 23 1 0.11 0.00 -0.11 -0.06 0.06 -0.03 0.08 -0.09 0.11 13 14 15 A A A Frequencies -- 619.3925 635.2656 648.8678 Red. masses -- 3.0785 5.8162 4.5372 Frc consts -- 0.6959 1.3829 1.1255 IR Inten -- 0.5118 0.0775 11.1547 Raman Activ -- 3.9494 16.4187 1.2357 Depolar (P) -- 0.7500 0.2755 0.7500 Depolar (U) -- 0.8571 0.4320 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.04 -0.07 0.06 -0.20 0.01 0.05 0.03 2 6 -0.12 0.04 0.02 0.03 0.30 -0.02 0.08 -0.04 0.00 3 6 0.12 0.04 -0.02 0.03 -0.30 -0.02 -0.08 -0.04 0.00 4 6 0.00 -0.07 0.04 -0.07 -0.06 -0.20 -0.01 0.05 -0.03 5 1 0.18 -0.04 0.12 -0.16 -0.12 -0.22 -0.12 0.02 -0.08 6 1 -0.18 -0.04 -0.12 -0.16 0.12 -0.22 0.12 0.02 0.08 7 6 0.05 0.07 0.05 -0.06 -0.02 0.05 0.20 0.12 0.01 8 1 0.11 0.19 0.13 -0.12 0.00 0.10 0.36 0.28 0.08 9 6 -0.05 0.07 -0.05 -0.06 0.02 0.05 -0.20 0.12 -0.01 10 1 -0.11 0.19 -0.13 -0.12 0.00 0.10 -0.36 0.28 -0.08 11 1 0.02 0.03 -0.05 0.10 -0.28 -0.14 0.02 -0.03 0.03 12 1 -0.02 0.03 0.05 0.10 0.28 -0.14 -0.02 -0.03 -0.03 13 6 -0.09 0.04 0.18 0.15 -0.03 0.18 0.03 -0.06 -0.12 14 1 -0.28 -0.06 0.39 0.08 0.20 0.06 0.13 0.01 -0.25 15 6 0.09 0.04 -0.18 0.15 0.03 0.18 -0.03 -0.06 0.12 16 6 0.01 -0.05 0.06 -0.06 -0.05 0.05 0.15 -0.09 0.05 17 6 -0.01 -0.05 -0.06 -0.06 0.05 0.05 -0.15 -0.09 -0.05 18 8 -0.06 0.01 -0.07 0.01 -0.07 -0.02 -0.12 0.05 -0.09 19 8 0.06 0.01 0.07 0.01 0.07 -0.01 0.12 0.05 0.09 20 8 0.00 -0.06 0.00 0.03 0.00 -0.03 0.00 -0.10 0.00 21 1 0.28 -0.06 -0.39 0.08 -0.20 0.06 -0.13 0.01 0.25 22 1 0.07 -0.10 -0.22 -0.11 -0.02 0.05 -0.04 0.07 0.16 23 1 -0.07 -0.10 0.22 -0.11 0.02 0.05 0.04 0.07 -0.16 16 17 18 A A A Frequencies -- 685.7775 791.5429 810.4214 Red. masses -- 10.5910 8.3390 3.4211 Frc consts -- 2.9346 3.0783 1.3239 IR Inten -- 1.7393 20.7606 3.5152 Raman Activ -- 10.3076 0.4399 5.9737 Depolar (P) -- 0.1274 0.7500 0.3474 Depolar (U) -- 0.2260 0.8571 0.5157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.01 0.00 0.01 0.03 0.01 0.00 2 6 -0.02 0.11 0.01 0.04 0.00 0.00 0.01 -0.06 -0.02 3 6 -0.02 -0.11 0.01 -0.04 0.00 0.00 0.01 0.06 -0.02 4 6 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 0.03 -0.01 0.00 5 1 0.01 -0.01 -0.01 -0.07 -0.01 -0.05 -0.04 -0.05 -0.04 6 1 0.01 0.01 -0.01 0.07 -0.01 0.05 -0.04 0.05 -0.04 7 6 0.00 0.05 0.05 -0.12 0.35 -0.15 0.04 -0.03 -0.02 8 1 -0.20 -0.21 -0.08 -0.03 0.30 -0.24 0.06 -0.03 -0.03 9 6 0.00 -0.05 0.05 0.12 0.35 0.15 0.04 0.03 -0.02 10 1 -0.20 0.21 -0.08 0.03 0.30 0.24 0.06 0.03 -0.03 11 1 -0.13 -0.13 0.05 0.11 0.03 -0.06 0.37 0.14 -0.25 12 1 -0.13 0.13 0.05 -0.11 0.03 0.06 0.37 -0.14 -0.25 13 6 0.05 0.00 0.03 -0.04 -0.03 -0.01 -0.05 -0.02 0.03 14 1 -0.03 0.06 0.04 -0.06 -0.01 -0.01 0.30 0.00 -0.25 15 6 0.05 0.00 0.03 0.04 -0.03 0.01 -0.05 0.02 0.03 16 6 0.03 0.36 -0.06 -0.13 -0.04 -0.28 -0.20 0.05 0.19 17 6 0.03 -0.36 -0.06 0.13 -0.04 0.28 -0.20 -0.05 0.19 18 8 0.10 0.39 0.09 -0.08 -0.21 -0.01 0.06 0.02 -0.04 19 8 0.10 -0.39 0.09 0.08 -0.21 0.01 0.06 -0.02 -0.04 20 8 -0.21 0.00 -0.13 0.00 -0.03 0.00 0.04 0.00 -0.13 21 1 -0.03 -0.06 0.04 0.07 -0.01 0.01 0.30 0.00 -0.25 22 1 0.00 -0.06 -0.04 -0.01 0.01 0.09 -0.02 0.09 0.07 23 1 0.00 0.06 -0.04 0.01 0.01 -0.09 -0.03 -0.09 0.07 19 20 21 A A A Frequencies -- 819.3951 847.7590 861.3010 Red. masses -- 1.4509 6.5416 3.5397 Frc consts -- 0.5739 2.7700 1.5471 IR Inten -- 131.1699 1.6515 12.2372 Raman Activ -- 7.8612 10.2356 16.5639 Depolar (P) -- 0.2206 0.7500 0.0223 Depolar (U) -- 0.3614 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 0.17 2 6 0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.03 0.14 -0.10 3 6 0.01 0.04 0.01 0.02 -0.04 -0.01 -0.03 -0.14 -0.10 4 6 -0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 0.17 5 1 0.04 0.01 0.02 0.04 0.01 0.08 0.06 0.17 0.20 6 1 0.04 -0.01 0.02 -0.04 0.01 -0.08 0.06 -0.17 0.19 7 6 -0.02 -0.02 0.03 -0.14 -0.02 0.17 -0.02 0.01 0.00 8 1 -0.29 0.01 0.16 -0.33 -0.03 0.25 0.10 -0.03 -0.09 9 6 -0.02 0.02 0.03 0.14 -0.02 -0.17 -0.02 -0.01 0.00 10 1 -0.29 -0.01 0.16 0.33 -0.03 -0.25 0.10 0.03 -0.09 11 1 0.37 0.12 -0.21 -0.16 -0.07 0.04 0.07 -0.11 -0.40 12 1 0.37 -0.12 -0.21 0.16 -0.07 -0.04 0.07 0.11 -0.40 13 6 -0.04 -0.02 0.05 0.04 0.04 0.02 -0.07 -0.01 -0.04 14 1 0.31 0.04 -0.25 -0.05 0.01 0.11 0.05 0.11 -0.21 15 6 -0.04 0.02 0.05 -0.04 0.04 -0.02 -0.07 0.01 -0.04 16 6 0.07 -0.01 -0.06 0.33 -0.03 -0.26 0.03 0.00 -0.02 17 6 0.07 0.01 -0.06 -0.33 -0.03 0.27 0.03 0.00 -0.02 18 8 -0.01 0.00 0.02 -0.07 0.04 0.07 -0.01 0.00 0.01 19 8 -0.01 0.00 0.02 0.07 0.04 -0.07 -0.01 0.00 0.01 20 8 -0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 21 1 0.31 -0.04 -0.25 0.05 0.01 -0.11 0.05 -0.11 -0.21 22 1 0.02 -0.05 -0.10 0.00 0.04 -0.16 0.09 0.21 0.09 23 1 0.02 0.05 -0.10 0.00 0.04 0.16 0.08 -0.21 0.09 22 23 24 A A A Frequencies -- 897.2668 926.2330 937.8715 Red. masses -- 1.1942 7.1338 1.7701 Frc consts -- 0.5665 3.6059 0.9173 IR Inten -- 4.4053 1.1630 0.9663 Raman Activ -- 10.1532 4.0368 16.0190 Depolar (P) -- 0.4458 0.5379 0.7500 Depolar (U) -- 0.6167 0.6995 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.03 0.01 0.02 0.04 -0.04 0.01 2 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 0.03 0.12 -0.05 3 6 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.03 0.12 0.05 4 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 -0.04 -0.04 -0.01 5 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 -0.06 -0.09 -0.07 6 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 0.06 -0.09 0.07 7 6 0.01 -0.02 0.02 0.27 -0.03 0.28 -0.05 -0.02 0.01 8 1 -0.24 0.02 0.16 0.15 -0.14 0.27 0.09 -0.09 -0.10 9 6 0.01 0.02 0.02 0.27 0.03 0.28 0.05 -0.02 -0.01 10 1 -0.24 -0.02 0.16 0.15 0.14 0.27 -0.09 -0.09 0.10 11 1 -0.04 0.02 0.00 0.09 0.01 -0.07 0.50 0.21 -0.20 12 1 -0.04 -0.02 0.00 0.08 -0.01 -0.07 -0.50 0.21 0.20 13 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.08 -0.05 0.02 14 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 0.16 -0.06 -0.14 15 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.08 -0.05 -0.02 16 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 0.05 -0.01 0.00 17 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 -0.05 -0.01 0.00 18 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 -0.01 0.01 0.00 19 8 0.00 0.00 0.00 -0.05 0.09 -0.03 0.01 0.01 0.00 20 8 -0.02 0.00 0.00 -0.28 0.00 -0.27 0.00 -0.01 0.00 21 1 -0.05 0.06 0.05 -0.19 0.03 0.13 -0.16 -0.06 0.14 22 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 0.01 -0.09 0.17 23 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 -0.01 -0.09 -0.17 25 26 27 A A A Frequencies -- 952.7879 973.8990 1009.9071 Red. masses -- 2.3854 1.2460 7.6743 Frc consts -- 1.2758 0.6963 4.6116 IR Inten -- 3.4045 21.5506 101.6448 Raman Activ -- 1.4819 23.2950 0.1514 Depolar (P) -- 0.7500 0.5496 0.7500 Depolar (U) -- 0.8571 0.7093 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.19 0.02 0.00 -0.04 -0.01 0.01 -0.01 2 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 -0.03 0.02 3 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 -0.03 -0.02 4 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 0.01 0.01 0.01 5 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 0.01 0.03 0.00 6 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 -0.01 0.03 0.00 7 6 -0.01 0.01 -0.01 0.00 0.02 0.03 -0.14 0.04 -0.14 8 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 -0.27 -0.25 -0.33 9 6 0.01 0.01 0.01 0.00 -0.02 0.03 0.14 0.04 0.14 10 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 0.27 -0.25 0.33 11 1 -0.22 0.02 0.33 -0.09 0.00 0.07 -0.05 -0.04 0.01 12 1 0.22 0.02 -0.33 -0.09 0.00 0.07 0.05 -0.04 -0.01 13 6 0.10 -0.01 0.04 -0.03 0.02 0.04 0.01 0.01 -0.01 14 1 0.12 -0.20 0.16 0.27 0.07 -0.21 -0.09 0.03 0.05 15 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 -0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.12 0.04 17 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.12 -0.04 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.17 -0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.17 0.02 20 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.55 0.00 21 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 0.09 0.03 -0.05 22 1 0.11 -0.21 0.18 -0.07 0.14 0.05 -0.01 0.02 -0.03 23 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 0.01 0.02 0.03 28 29 30 A A A Frequencies -- 1066.1002 1067.3638 1097.1643 Red. masses -- 2.6866 1.7617 2.2152 Frc consts -- 1.7991 1.1825 1.5711 IR Inten -- 7.1906 4.7455 22.3495 Raman Activ -- 10.1493 14.9214 2.8575 Depolar (P) -- 0.2237 0.7497 0.7500 Depolar (U) -- 0.3656 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 -0.05 -0.04 0.03 0.03 0.02 0.04 0.08 2 6 -0.01 -0.13 -0.01 0.00 -0.07 0.02 0.01 -0.11 -0.02 3 6 -0.01 0.14 -0.01 0.00 -0.07 -0.02 -0.01 -0.11 0.02 4 6 -0.04 -0.16 -0.05 0.04 0.02 -0.03 -0.02 0.04 -0.08 5 1 0.02 0.25 -0.02 0.09 0.08 0.14 0.00 0.07 0.06 6 1 0.03 -0.25 -0.02 -0.09 0.07 -0.14 0.00 0.07 -0.05 7 6 0.02 0.01 -0.01 -0.09 0.03 -0.03 0.05 -0.01 0.01 8 1 -0.10 0.09 0.11 0.41 -0.18 -0.41 -0.14 0.10 0.18 9 6 0.01 -0.01 -0.01 0.10 0.03 0.03 -0.05 -0.01 -0.01 10 1 -0.08 -0.08 0.09 -0.41 -0.18 0.41 0.14 0.10 -0.18 11 1 -0.43 0.10 -0.12 0.03 -0.05 -0.14 0.18 -0.07 -0.19 12 1 -0.43 -0.10 -0.13 -0.04 -0.06 0.13 -0.18 -0.06 0.19 13 6 0.08 0.12 0.08 0.02 0.04 0.04 -0.02 0.05 0.15 14 1 0.11 0.13 0.07 0.07 0.08 -0.03 0.46 0.12 -0.26 15 6 0.08 -0.12 0.08 -0.02 0.03 -0.03 0.02 0.05 -0.15 16 6 -0.01 0.00 0.01 0.06 -0.05 0.07 -0.04 0.03 -0.03 17 6 -0.01 0.00 0.02 -0.06 -0.05 -0.07 0.04 0.03 0.04 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 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 -0.01 0.00 0.06 0.00 0.00 -0.04 0.00 21 1 0.11 -0.13 0.07 -0.07 0.07 0.03 -0.46 0.12 0.26 22 1 0.00 0.20 -0.21 0.01 0.05 -0.17 0.03 0.05 0.03 23 1 0.00 -0.20 -0.22 -0.01 0.04 0.17 -0.03 0.05 -0.03 31 32 33 A A A Frequencies -- 1116.5018 1149.0911 1161.0423 Red. masses -- 1.4132 1.5520 2.1296 Frc consts -- 1.0379 1.2074 1.6914 IR Inten -- 2.4865 0.1673 27.5776 Raman Activ -- 2.0288 0.2585 0.7450 Depolar (P) -- 0.6964 0.7499 0.7500 Depolar (U) -- 0.8210 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.03 0.08 0.02 0.02 -0.09 -0.01 0.00 2 6 -0.04 -0.03 0.07 0.01 -0.06 -0.01 0.02 0.02 -0.02 3 6 -0.04 0.03 0.07 -0.01 -0.06 0.00 -0.02 0.02 0.02 4 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 0.09 -0.01 0.00 5 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 0.13 0.05 0.18 6 1 0.01 0.01 0.03 0.12 -0.01 0.16 -0.13 0.05 -0.18 7 6 -0.02 -0.02 0.01 0.01 -0.02 0.04 0.03 -0.04 0.10 8 1 0.14 -0.22 -0.21 0.23 0.00 -0.03 0.57 0.07 -0.03 9 6 -0.03 0.02 0.01 -0.01 -0.02 -0.04 -0.03 -0.04 -0.10 10 1 0.14 0.22 -0.21 -0.23 0.00 0.03 -0.57 0.07 0.03 11 1 0.39 0.11 -0.15 0.28 0.00 -0.20 0.01 0.02 0.04 12 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 -0.01 0.02 -0.04 13 6 0.05 -0.01 -0.04 0.09 0.04 0.00 -0.03 -0.02 -0.03 14 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 0.02 0.03 -0.11 15 6 0.05 0.01 -0.04 -0.09 0.04 0.00 0.03 -0.02 0.03 16 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 -0.08 0.08 -0.10 17 6 0.00 -0.01 -0.02 0.02 0.02 0.03 0.08 0.08 0.10 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 20 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.07 0.00 21 1 -0.23 0.14 0.27 0.30 -0.03 -0.34 -0.02 0.03 0.11 22 1 -0.03 0.15 -0.11 0.00 0.07 0.21 0.02 -0.09 -0.23 23 1 -0.03 -0.15 -0.11 0.00 0.07 -0.21 -0.02 -0.09 0.23 34 35 36 A A A Frequencies -- 1166.2009 1182.1264 1189.1347 Red. masses -- 1.5246 1.5740 1.6791 Frc consts -- 1.2217 1.2959 1.3989 IR Inten -- 27.6790 15.4284 2.5859 Raman Activ -- 29.1423 1.6040 8.9147 Depolar (P) -- 0.2226 0.7500 0.4790 Depolar (U) -- 0.3641 0.8571 0.6477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.10 0.00 -0.03 0.01 -0.09 0.03 2 6 0.02 0.01 0.05 -0.07 0.01 0.07 -0.07 0.00 -0.02 3 6 0.02 -0.01 0.05 0.07 0.01 -0.07 -0.07 0.00 -0.02 4 6 -0.01 -0.05 -0.03 -0.10 0.00 0.03 0.01 0.09 0.03 5 1 0.02 0.02 0.02 -0.16 -0.09 -0.23 0.01 -0.24 0.09 6 1 0.02 -0.02 0.02 0.16 -0.09 0.23 0.01 0.24 0.09 7 6 -0.02 0.08 -0.03 -0.03 0.00 0.04 -0.02 0.03 -0.01 8 1 0.20 0.54 0.24 0.28 -0.04 -0.12 0.14 0.24 0.09 9 6 -0.02 -0.08 -0.03 0.03 0.00 -0.04 -0.02 -0.03 -0.01 10 1 0.20 -0.54 0.24 -0.28 -0.04 0.12 0.14 -0.24 0.09 11 1 0.16 -0.01 0.14 -0.34 -0.07 0.20 0.14 0.07 -0.38 12 1 0.16 0.01 0.14 0.34 -0.07 -0.20 0.13 -0.07 -0.38 13 6 -0.02 -0.04 -0.03 -0.03 -0.02 0.05 0.06 0.10 0.01 14 1 -0.01 -0.14 0.03 0.20 0.02 -0.14 -0.19 0.33 0.04 15 6 -0.02 0.04 -0.03 0.03 -0.02 -0.05 0.06 -0.10 0.01 16 6 0.04 -0.02 0.04 0.00 0.01 -0.02 0.02 -0.01 0.01 17 6 0.04 0.02 0.04 0.00 0.01 0.02 0.02 0.01 0.01 18 8 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 20 8 -0.04 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 -0.02 21 1 -0.01 0.14 0.03 -0.20 0.02 0.14 -0.19 -0.33 0.04 22 1 -0.01 0.10 -0.08 -0.04 0.11 0.24 -0.01 -0.04 0.04 23 1 -0.01 -0.10 -0.08 0.04 0.11 -0.24 -0.01 0.04 0.04 37 38 39 A A A Frequencies -- 1294.3018 1303.3053 1317.4900 Red. masses -- 1.2206 2.0911 1.5887 Frc consts -- 1.2048 2.0927 1.6247 IR Inten -- 1.1565 220.9569 115.1359 Raman Activ -- 9.8182 61.1948 10.9035 Depolar (P) -- 0.7500 0.2230 0.2187 Depolar (U) -- 0.8571 0.3647 0.3589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.01 0.01 2 6 0.05 0.04 0.05 -0.02 -0.02 -0.03 0.02 0.00 -0.01 3 6 -0.05 0.04 -0.05 -0.02 0.02 -0.03 0.02 0.00 -0.01 4 6 0.01 0.01 0.01 0.01 0.02 0.01 -0.01 0.01 0.01 5 1 0.01 0.09 -0.02 -0.02 0.06 -0.05 0.04 0.04 0.04 6 1 -0.01 0.09 0.02 -0.02 -0.05 -0.05 0.04 -0.04 0.04 7 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 -0.02 -0.03 -0.03 8 1 0.01 0.02 0.02 0.04 -0.10 -0.11 -0.15 -0.21 -0.11 9 6 0.00 0.00 0.00 -0.07 0.05 -0.02 -0.02 0.03 -0.03 10 1 -0.01 0.02 -0.02 0.04 0.10 -0.11 -0.15 0.21 -0.11 11 1 -0.29 0.06 -0.47 -0.20 0.03 -0.32 0.16 -0.03 0.34 12 1 0.29 0.06 0.47 -0.19 -0.03 -0.31 0.16 0.03 0.34 13 6 0.03 -0.04 0.02 0.03 -0.05 0.02 0.00 0.02 0.00 14 1 0.17 -0.35 0.14 0.17 -0.41 0.17 -0.15 0.34 -0.13 15 6 -0.03 -0.04 -0.02 0.03 0.05 0.02 0.00 -0.02 0.00 16 6 -0.01 0.00 0.00 0.12 -0.06 0.10 0.08 -0.05 0.09 17 6 0.01 0.00 0.00 0.12 0.06 0.10 0.08 0.05 0.09 18 8 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 20 8 0.00 -0.01 0.00 -0.08 0.00 -0.07 -0.05 0.00 -0.05 21 1 -0.17 -0.35 -0.14 0.17 0.41 0.17 -0.15 -0.34 -0.13 22 1 -0.01 0.03 -0.03 0.04 -0.19 0.14 -0.05 0.25 -0.17 23 1 0.01 0.03 0.03 0.04 0.19 0.14 -0.05 -0.25 -0.17 40 41 42 A A A Frequencies -- 1380.0364 1407.5846 1419.9534 Red. masses -- 1.1121 1.8137 1.0865 Frc consts -- 1.2479 2.1172 1.2907 IR Inten -- 4.9876 21.8699 1.5969 Raman Activ -- 8.5919 31.5701 3.9278 Depolar (P) -- 0.5579 0.2895 0.7497 Depolar (U) -- 0.7162 0.4491 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.01 -0.09 0.06 -0.05 0.01 0.00 2 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 -0.02 0.00 0.02 3 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 4 6 0.04 -0.01 -0.01 0.01 0.09 0.06 0.05 0.01 0.00 5 1 -0.13 0.42 -0.35 -0.04 0.29 -0.17 -0.06 0.42 -0.20 6 1 -0.13 -0.42 -0.35 -0.04 -0.28 -0.16 0.06 0.42 0.20 7 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 0.01 8 1 0.08 0.04 0.01 0.17 0.12 0.06 -0.01 -0.04 -0.02 9 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 -0.01 10 1 0.08 -0.04 0.01 0.17 -0.12 0.06 0.01 -0.04 0.02 11 1 0.13 0.03 0.08 0.04 0.00 0.05 -0.01 -0.01 0.01 12 1 0.13 -0.03 0.08 0.04 0.00 0.05 0.01 -0.01 -0.02 13 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 0.01 14 1 -0.08 0.17 -0.06 0.07 -0.11 0.07 -0.02 0.04 -0.01 15 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 -0.01 16 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 17 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 21 1 -0.08 -0.17 -0.06 0.07 0.11 0.07 0.02 0.04 0.00 22 1 0.07 -0.23 0.22 -0.09 0.42 -0.29 0.09 -0.48 0.19 23 1 0.07 0.23 0.22 -0.10 -0.43 -0.30 -0.09 -0.47 -0.19 43 44 45 A A A Frequencies -- 1465.3764 1515.0312 1529.0167 Red. masses -- 1.5288 1.3795 1.4032 Frc consts -- 1.9342 1.8656 1.9328 IR Inten -- 4.8810 7.4979 1.1109 Raman Activ -- 1.6428 0.3268 0.3166 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.09 -0.08 0.02 0.00 0.04 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 0.02 -0.09 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.06 0.02 0.09 4 6 0.00 0.00 0.00 0.01 0.09 0.08 -0.02 0.00 -0.04 5 1 -0.01 0.02 -0.02 0.06 -0.46 0.24 -0.03 0.04 -0.02 6 1 0.01 0.02 0.02 -0.06 -0.46 -0.24 0.03 0.04 0.02 7 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.23 0.58 0.28 0.00 -0.01 -0.01 -0.01 0.00 0.00 9 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.23 0.58 -0.28 0.00 -0.01 0.01 0.01 0.00 0.00 11 1 -0.01 0.00 0.02 -0.05 -0.02 -0.11 -0.27 0.03 -0.38 12 1 0.01 0.00 -0.02 0.05 -0.02 0.11 0.27 0.03 0.38 13 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.06 0.00 14 1 -0.02 0.03 0.00 -0.02 0.08 -0.02 -0.23 0.42 -0.16 15 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.06 0.00 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.02 -0.01 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 1 0.02 0.03 0.00 0.02 0.08 0.02 0.23 0.42 0.16 22 1 0.01 -0.05 0.02 0.07 -0.36 0.23 0.01 0.06 -0.02 23 1 -0.01 -0.05 -0.02 -0.07 -0.36 -0.23 -0.01 0.06 0.02 46 47 48 A A A Frequencies -- 1545.6008 1600.9411 1655.5643 Red. masses -- 2.3399 1.7038 3.6738 Frc consts -- 3.2934 2.5729 5.9328 IR Inten -- 31.3340 4.0129 7.2291 Raman Activ -- 92.8546 5.2740 5.9642 Depolar (P) -- 0.2792 0.4961 0.7435 Depolar (U) -- 0.4366 0.6632 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 2 6 0.00 0.06 0.06 0.08 0.00 0.11 0.05 0.09 0.05 3 6 0.00 -0.06 0.06 0.08 0.00 0.11 0.05 -0.09 0.05 4 6 0.01 0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 5 1 -0.02 0.31 -0.19 0.01 0.13 -0.07 0.17 0.23 0.05 6 1 -0.02 -0.31 -0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 7 6 0.05 0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 8 1 -0.30 -0.16 -0.17 0.05 0.02 0.04 0.13 0.10 0.21 9 6 0.05 -0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 10 1 -0.30 0.16 -0.17 0.05 -0.03 0.04 0.13 -0.10 0.21 11 1 0.02 -0.03 -0.22 -0.31 0.00 -0.42 0.07 -0.09 0.00 12 1 0.02 0.03 -0.22 -0.31 0.00 -0.42 0.07 0.09 0.00 13 6 -0.03 0.08 -0.02 -0.02 -0.09 -0.03 -0.07 0.22 -0.05 14 1 0.11 -0.19 0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 15 6 -0.03 -0.08 -0.02 -0.02 0.09 -0.03 -0.08 -0.22 -0.05 16 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 18 8 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 19 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.11 0.19 0.06 -0.20 -0.26 -0.17 0.19 0.28 0.12 22 1 -0.07 0.21 -0.10 -0.06 0.15 -0.10 -0.15 0.22 0.10 23 1 -0.07 -0.21 -0.10 -0.06 -0.15 -0.10 -0.14 -0.22 0.10 49 50 51 A A A Frequencies -- 1669.3920 1702.8395 1725.0920 Red. masses -- 1.1687 1.1369 2.6334 Frc consts -- 1.9189 1.9423 4.6173 IR Inten -- 17.5089 6.2521 14.1683 Raman Activ -- 14.0468 19.3578 12.3444 Depolar (P) -- 0.7500 0.7004 0.7500 Depolar (U) -- 0.8571 0.8238 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.01 0.02 0.05 -0.01 0.00 0.00 2 6 -0.02 -0.01 -0.02 0.01 0.02 0.02 0.11 0.07 0.12 3 6 0.02 -0.01 0.02 0.01 -0.02 0.02 -0.11 0.07 -0.12 4 6 -0.01 0.04 -0.04 0.01 -0.02 0.05 0.01 0.00 0.00 5 1 -0.35 -0.23 -0.23 -0.35 -0.19 -0.25 -0.18 -0.09 -0.15 6 1 0.35 -0.23 0.23 -0.35 0.19 -0.25 0.18 -0.09 0.15 7 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.02 -0.01 -0.01 11 1 -0.03 -0.02 -0.04 0.00 -0.02 -0.01 0.12 0.09 0.20 12 1 0.03 -0.02 0.04 0.00 0.02 -0.01 -0.12 0.09 -0.20 13 6 -0.03 0.03 -0.03 -0.01 0.03 -0.01 0.13 -0.10 0.12 14 1 0.03 -0.13 0.02 0.03 -0.04 0.01 -0.10 0.42 -0.05 15 6 0.03 0.03 0.03 -0.01 -0.03 -0.01 -0.13 -0.10 -0.12 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 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 1 -0.03 -0.13 -0.02 0.03 0.04 0.01 0.10 0.42 0.05 22 1 0.22 -0.19 -0.40 0.21 -0.16 -0.44 0.09 -0.03 -0.32 23 1 -0.23 -0.19 0.40 0.21 0.16 -0.44 -0.09 -0.03 0.32 52 53 54 A A A Frequencies -- 1980.6623 2064.4984 3206.8139 Red. masses -- 12.7058 12.3336 1.0742 Frc consts -- 29.3680 30.9721 6.5086 IR Inten -- 637.8849 229.9691 9.0428 Raman Activ -- 34.3311 96.4369 54.1756 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2161 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 2 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 5 1 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 -0.21 -0.47 6 1 0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.48 -0.21 0.46 7 6 -0.02 -0.05 -0.02 -0.03 -0.04 -0.02 0.00 0.00 0.00 8 1 0.05 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 9 6 0.02 -0.05 0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 10 1 -0.05 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 11 1 -0.04 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 12 1 0.04 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 6 0.22 0.51 0.16 0.19 0.54 0.14 0.00 0.00 0.00 17 6 -0.22 0.51 -0.16 0.19 -0.54 0.14 0.00 0.00 0.00 18 8 -0.13 -0.34 -0.09 -0.11 -0.32 -0.08 0.00 0.00 0.00 19 8 0.13 -0.34 0.09 -0.11 0.32 -0.08 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 22 1 0.01 0.03 -0.04 -0.01 0.04 -0.02 -0.10 -0.03 -0.01 23 1 -0.01 0.03 0.04 -0.01 -0.04 -0.02 0.10 -0.03 0.01 55 56 57 A A A Frequencies -- 3228.0260 3290.0522 3304.6754 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5742 6.9402 7.0225 IR Inten -- 20.7282 3.3027 7.8856 Raman Activ -- 182.1696 18.4273 38.7104 Depolar (P) -- 0.1832 0.7500 0.5741 Depolar (U) -- 0.3096 0.8571 0.7294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 0.06 0.02 0.01 0.06 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 5 1 0.47 -0.20 -0.46 -0.05 0.03 0.06 -0.09 0.05 0.10 6 1 0.47 0.20 -0.46 0.05 0.03 -0.06 -0.09 -0.05 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 12 1 0.00 0.02 0.00 0.01 0.04 0.00 0.01 0.05 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.01 0.00 -0.01 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 6 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 8 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 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.15 -0.05 -0.03 -0.62 -0.25 -0.19 -0.62 -0.25 -0.19 23 1 -0.15 0.05 -0.03 0.63 -0.25 0.19 -0.61 0.25 -0.19 58 59 60 A A A Frequencies -- 3339.4014 3350.3727 3362.7155 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1941 7.2863 IR Inten -- 1.1530 4.0627 10.0772 Raman Activ -- 48.8537 88.7939 19.8038 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 3 6 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 11 1 -0.04 0.32 0.04 -0.07 0.54 0.06 -0.08 0.61 0.07 12 1 0.04 0.32 -0.04 -0.07 -0.54 0.06 0.08 0.61 -0.07 13 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 14 1 -0.33 -0.31 -0.44 -0.23 -0.22 -0.31 0.17 0.16 0.23 15 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 16 6 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 8 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 1 0.33 -0.31 0.44 -0.23 0.22 -0.31 -0.17 0.16 -0.23 22 1 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 23 1 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 61 62 63 A A A Frequencies -- 3372.9931 3469.9820 3487.5960 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3629 7.7393 7.8859 IR Inten -- 13.0861 0.1230 1.2540 Raman Activ -- 212.3917 42.8286 73.3518 Depolar (P) -- 0.1479 0.7500 0.1017 Depolar (U) -- 0.2577 0.8571 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 8 1 0.00 0.00 0.00 -0.22 0.42 -0.52 0.22 -0.42 0.52 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 10 1 0.00 0.00 0.00 0.22 0.42 0.53 0.22 0.42 0.52 11 1 -0.06 0.43 0.05 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 8 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 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.088252003.482902628.70927 X 1.00000 0.00001 0.00151 Y -0.00001 1.00000 -0.00001 Z -0.00151 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04323 0.03295 Rotational constants (GHZ): 1.20229 0.90080 0.68655 1 imaginary frequencies ignored. Zero-point vibrational energy 513155.8 (Joules/Mol) 122.64717 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.07 189.03 223.01 277.13 331.03 (Kelvin) 378.69 381.57 580.19 627.59 695.98 846.15 891.17 914.00 933.57 986.68 1138.85 1166.01 1178.93 1219.73 1239.22 1290.97 1332.64 1349.39 1370.85 1401.22 1453.03 1533.88 1535.70 1578.57 1606.40 1653.28 1670.48 1677.90 1700.81 1710.90 1862.21 1875.16 1895.57 1985.56 2025.20 2042.99 2108.35 2179.79 2199.91 2223.77 2303.39 2381.98 2401.88 2450.00 2482.02 2849.73 2970.35 4613.88 4644.40 4733.65 4754.68 4804.65 4820.43 4838.19 4852.98 4992.52 5017.87 Zero-point correction= 0.195451 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205855 Thermal correction to Gibbs Free Energy= 0.159900 Sum of electronic and zero-point Energies= -605.408140 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397736 Sum of electronic and thermal Free Energies= -605.443691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.054 96.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.093 24.835 Vibration 1 0.595 1.980 5.142 Vibration 2 0.612 1.922 2.926 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.640 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.282611D-73 -73.548811 -169.352397 Total V=0 0.224949D+17 16.352084 37.652064 Vib (Bot) 0.300649D-87 -87.521941 -201.526716 Vib (Bot) 1 0.487358D+01 0.687848 1.583829 Vib (Bot) 2 0.155116D+01 0.190658 0.439005 Vib (Bot) 3 0.130624D+01 0.116024 0.267155 Vib (Bot) 4 0.103809D+01 0.016233 0.037379 Vib (Bot) 5 0.856014D+00 -0.067519 -0.155468 Vib (Bot) 6 0.736781D+00 -0.132662 -0.305465 Vib (Bot) 7 0.730486D+00 -0.136388 -0.314046 Vib (Bot) 8 0.440939D+00 -0.355621 -0.818848 Vib (Bot) 9 0.397510D+00 -0.400652 -0.922534 Vib (Bot) 10 0.344638D+00 -0.462636 -1.065260 Vib (Bot) 11 0.257003D+00 -0.590062 -1.358669 Vib (Bot) 12 0.236255D+00 -0.626619 -1.442844 Vib (V=0) 0.239306D+03 2.378954 5.477744 Vib (V=0) 1 0.539916D+01 0.732327 1.686244 Vib (V=0) 2 0.212976D+01 0.328330 0.756008 Vib (V=0) 3 0.189867D+01 0.278449 0.641153 Vib (V=0) 4 0.165222D+01 0.218069 0.502123 Vib (V=0) 5 0.149134D+01 0.173577 0.399677 Vib (V=0) 6 0.139042D+01 0.143146 0.329605 Vib (V=0) 7 0.138522D+01 0.141518 0.325857 Vib (V=0) 8 0.116665D+01 0.066942 0.154140 Vib (V=0) 9 0.113876D+01 0.056432 0.129940 Vib (V=0) 10 0.110727D+01 0.044253 0.101897 Vib (V=0) 11 0.106218D+01 0.026200 0.060327 Vib (V=0) 12 0.105301D+01 0.022431 0.051650 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100650D+07 6.002814 13.821989 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020343 -0.000005552 -0.000003131 2 6 -0.000020368 -0.000021632 -0.000054103 3 6 0.000004204 -0.000023633 0.000000645 4 6 -0.000007098 0.000014350 -0.000009706 5 1 -0.000001221 -0.000001440 0.000000195 6 1 0.000003619 -0.000001301 0.000002980 7 6 -0.000011683 0.000032787 0.000012945 8 1 0.000005861 0.000011963 0.000003117 9 6 -0.000009335 -0.000107367 -0.000012312 10 1 0.000003664 0.000007575 -0.000001592 11 1 0.000002128 0.000004620 -0.000009541 12 1 -0.000004065 -0.000001917 -0.000009576 13 6 0.000017659 -0.000012012 0.000014444 14 1 0.000000136 -0.000002603 0.000001032 15 6 0.000056006 0.000066615 0.000055502 16 6 -0.000004744 0.000042998 0.000014128 17 6 -0.000016136 -0.000002209 0.000013815 18 8 -0.000006893 -0.000003014 0.000005135 19 8 -0.000005589 0.000002072 -0.000000491 20 8 0.000004706 0.000002639 -0.000014504 21 1 -0.000001773 0.000000229 0.000001428 22 1 0.000005744 -0.000004942 -0.000001101 23 1 0.000005520 0.000001774 -0.000009310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107367 RMS 0.000021952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075997 RMS 0.000010981 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 --- -0.04830 0.00111 0.00397 0.00892 0.01114 Eigenvalues --- 0.01580 0.01661 0.01812 0.02107 0.02107 Eigenvalues --- 0.02470 0.02958 0.03111 0.03754 0.03809 Eigenvalues --- 0.03976 0.04601 0.04733 0.05002 0.05063 Eigenvalues --- 0.05288 0.05475 0.05927 0.06104 0.06957 Eigenvalues --- 0.07801 0.08421 0.08812 0.09751 0.10423 Eigenvalues --- 0.11698 0.13027 0.13950 0.14138 0.14208 Eigenvalues --- 0.16251 0.16873 0.20951 0.21844 0.25183 Eigenvalues --- 0.25994 0.26954 0.27805 0.29438 0.30154 Eigenvalues --- 0.35588 0.36391 0.36500 0.36935 0.38004 Eigenvalues --- 0.38570 0.38886 0.39664 0.39749 0.39779 Eigenvalues --- 0.39804 0.42455 0.42632 0.47398 0.48245 Eigenvalues --- 0.51417 1.01948 1.03424 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 R20 1 0.57143 0.57141 -0.13647 0.13641 0.13071 R15 D53 D28 D3 D40 1 -0.12980 -0.12671 0.12669 -0.11905 0.11903 Angle between quadratic step and forces= 77.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032819 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87015 0.00000 0.00000 0.00001 0.00001 2.87016 R2 2.94576 0.00000 0.00000 -0.00001 -0.00001 2.94575 R3 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R4 2.03896 0.00000 0.00000 0.00001 0.00001 2.03897 R5 4.27241 -0.00003 0.00000 -0.00026 -0.00026 4.27215 R6 2.02953 0.00000 0.00000 -0.00001 -0.00001 2.02953 R7 2.58917 -0.00008 0.00000 -0.00018 -0.00018 2.58899 R8 2.87018 -0.00001 0.00000 -0.00002 -0.00002 2.87016 R9 4.27176 -0.00002 0.00000 0.00039 0.00039 4.27215 R10 2.02954 0.00000 0.00000 -0.00001 -0.00001 2.02953 R11 2.58905 -0.00001 0.00000 -0.00006 -0.00006 2.58899 R12 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R13 2.03898 0.00000 0.00000 -0.00001 -0.00001 2.03897 R14 2.00936 0.00000 0.00000 0.00001 0.00001 2.00937 R15 2.59475 0.00006 0.00000 0.00008 0.00008 2.59484 R16 2.79949 0.00000 0.00000 0.00002 0.00002 2.79951 R17 2.00938 0.00000 0.00000 -0.00002 -0.00002 2.00937 R18 2.79957 -0.00001 0.00000 -0.00005 -0.00005 2.79951 R19 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R20 2.64097 0.00004 0.00000 0.00010 0.00010 2.64107 R21 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 2.63716 0.00001 0.00000 -0.00001 -0.00001 2.63715 R24 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R25 2.63711 0.00002 0.00000 0.00004 0.00004 2.63715 A1 1.96500 0.00001 0.00000 0.00004 0.00004 1.96504 A2 1.84980 0.00000 0.00000 -0.00002 -0.00002 1.84978 A3 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A4 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A5 1.94910 -0.00001 0.00000 -0.00007 -0.00007 1.94903 A6 1.85448 0.00000 0.00000 0.00004 0.00004 1.85452 A7 1.72104 -0.00001 0.00000 0.00014 0.00014 1.72118 A8 2.02418 0.00001 0.00000 0.00010 0.00010 2.02428 A9 2.08763 -0.00001 0.00000 -0.00017 -0.00017 2.08745 A10 1.71395 0.00000 0.00000 -0.00009 -0.00009 1.71387 A11 1.64385 0.00001 0.00000 0.00007 0.00007 1.64393 A12 2.09542 0.00000 0.00000 0.00002 0.00002 2.09544 A13 1.72133 0.00000 0.00000 -0.00015 -0.00015 1.72118 A14 2.02418 0.00001 0.00000 0.00011 0.00011 2.02428 A15 2.08746 -0.00002 0.00000 -0.00001 -0.00001 2.08745 A16 1.71398 -0.00001 0.00000 -0.00012 -0.00012 1.71387 A17 1.64396 0.00000 0.00000 -0.00004 -0.00004 1.64393 A18 2.09541 0.00001 0.00000 0.00003 0.00003 2.09544 A19 1.96501 0.00001 0.00000 0.00003 0.00003 1.96504 A20 1.89407 0.00000 0.00000 0.00001 0.00001 1.89408 A21 1.94907 0.00000 0.00000 -0.00004 -0.00004 1.94903 A22 1.84973 0.00000 0.00000 0.00005 0.00005 1.84978 A23 1.94445 -0.00001 0.00000 -0.00001 -0.00001 1.94444 A24 1.85455 0.00000 0.00000 -0.00003 -0.00003 1.85452 A25 1.57942 0.00000 0.00000 -0.00010 -0.00010 1.57932 A26 1.87437 0.00000 0.00000 0.00020 0.00020 1.87457 A27 1.68144 -0.00001 0.00000 -0.00027 -0.00027 1.68117 A28 2.20942 0.00000 0.00000 0.00009 0.00009 2.20951 A29 2.08978 -0.00001 0.00000 -0.00009 -0.00009 2.08969 A30 1.88501 0.00001 0.00000 0.00005 0.00005 1.88507 A31 1.87477 -0.00001 0.00000 -0.00019 -0.00019 1.87457 A32 1.57916 0.00001 0.00000 0.00016 0.00016 1.57932 A33 1.68134 -0.00001 0.00000 -0.00018 -0.00018 1.68117 A34 2.20951 0.00000 0.00000 0.00000 0.00000 2.20951 A35 1.88511 -0.00001 0.00000 -0.00004 -0.00004 1.88507 A36 2.08956 0.00001 0.00000 0.00013 0.00013 2.08969 A37 2.09587 0.00000 0.00000 -0.00003 -0.00003 2.09583 A38 2.07671 0.00000 0.00000 0.00006 0.00006 2.07678 A39 2.08356 0.00000 0.00000 -0.00004 -0.00004 2.08352 A40 2.07676 0.00001 0.00000 0.00002 0.00002 2.07678 A41 2.09579 0.00000 0.00000 0.00005 0.00005 2.09583 A42 2.08359 -0.00001 0.00000 -0.00007 -0.00007 2.08352 A43 2.28815 0.00001 0.00000 0.00001 0.00001 2.28816 A44 1.86176 -0.00002 0.00000 -0.00004 -0.00004 1.86172 A45 2.13310 0.00001 0.00000 0.00003 0.00003 2.13313 A46 2.28817 0.00000 0.00000 -0.00001 -0.00001 2.28816 A47 1.86169 0.00000 0.00000 0.00003 0.00003 1.86172 A48 2.13315 0.00001 0.00000 -0.00002 -0.00002 2.13313 A49 1.92323 0.00002 0.00000 0.00005 0.00005 1.92328 D1 -1.16989 0.00000 0.00000 0.00050 0.00050 -1.16939 D2 -2.97715 0.00000 0.00000 0.00050 0.00050 -2.97665 D3 0.57271 0.00000 0.00000 0.00063 0.00063 0.57334 D4 3.04519 0.00000 0.00000 0.00048 0.00048 3.04567 D5 1.23793 0.00000 0.00000 0.00047 0.00047 1.23840 D6 -1.49540 0.00000 0.00000 0.00060 0.00060 -1.49480 D7 1.03538 -0.00001 0.00000 0.00044 0.00044 1.03583 D8 -0.77188 0.00000 0.00000 0.00044 0.00044 -0.77144 D9 2.77798 0.00000 0.00000 0.00057 0.00057 2.77855 D10 0.00077 0.00000 0.00000 -0.00078 -0.00078 0.00000 D11 -2.04112 0.00000 0.00000 -0.00086 -0.00086 -2.04198 D12 2.20355 0.00000 0.00000 -0.00080 -0.00080 2.20275 D13 2.04274 0.00000 0.00000 -0.00077 -0.00077 2.04198 D14 0.00085 0.00000 0.00000 -0.00085 -0.00085 0.00000 D15 -2.03767 0.00000 0.00000 -0.00079 -0.00079 -2.03846 D16 -2.20199 0.00000 0.00000 -0.00076 -0.00076 -2.20275 D17 2.03930 0.00000 0.00000 -0.00084 -0.00084 2.03846 D18 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D19 -2.93546 0.00000 0.00000 0.00020 0.00020 -2.93526 D20 1.09875 0.00000 0.00000 0.00009 0.00009 1.09883 D21 -0.84104 -0.00001 0.00000 0.00008 0.00008 -0.84096 D22 -0.87606 0.00001 0.00000 0.00032 0.00032 -0.87574 D23 -3.12503 0.00000 0.00000 0.00021 0.00021 -3.12483 D24 1.21837 0.00000 0.00000 0.00020 0.00020 1.21857 D25 1.23921 0.00001 0.00000 0.00034 0.00034 1.23955 D26 -1.00976 0.00001 0.00000 0.00023 0.00023 -1.00954 D27 -2.94955 0.00000 0.00000 0.00022 0.00022 -2.94933 D28 -0.60947 0.00000 0.00000 -0.00016 -0.00016 -0.60964 D29 2.78135 0.00000 0.00000 -0.00012 -0.00012 2.78123 D30 1.17722 -0.00001 0.00000 0.00001 0.00001 1.17723 D31 -1.71514 0.00000 0.00000 0.00005 0.00005 -1.71510 D32 2.95717 0.00000 0.00000 -0.00005 -0.00005 2.95712 D33 0.06480 0.00000 0.00000 -0.00001 -0.00001 0.06480 D34 1.16891 0.00001 0.00000 0.00047 0.00047 1.16939 D35 -3.04620 0.00000 0.00000 0.00053 0.00053 -3.04567 D36 -1.03634 0.00000 0.00000 0.00051 0.00051 -1.03583 D37 2.97637 0.00000 0.00000 0.00029 0.00029 2.97665 D38 -1.23874 0.00000 0.00000 0.00034 0.00034 -1.23840 D39 0.77111 0.00000 0.00000 0.00033 0.00033 0.77144 D40 -0.57394 0.00001 0.00000 0.00061 0.00061 -0.57333 D41 1.49413 0.00001 0.00000 0.00067 0.00067 1.49480 D42 -2.77920 0.00001 0.00000 0.00065 0.00065 -2.77855 D43 -1.09899 0.00001 0.00000 0.00016 0.00016 -1.09883 D44 2.93512 0.00001 0.00000 0.00015 0.00015 2.93526 D45 0.84096 -0.00001 0.00000 0.00000 0.00000 0.84096 D46 3.12471 0.00000 0.00000 0.00012 0.00012 3.12483 D47 0.87564 0.00000 0.00000 0.00010 0.00010 0.87574 D48 -1.21853 -0.00001 0.00000 -0.00004 -0.00004 -1.21857 D49 1.00942 -0.00001 0.00000 0.00012 0.00012 1.00954 D50 -1.23965 -0.00001 0.00000 0.00010 0.00010 -1.23955 D51 2.94937 -0.00003 0.00000 -0.00004 -0.00004 2.94933 D52 -2.78105 0.00000 0.00000 -0.00018 -0.00018 -2.78123 D53 0.60977 0.00000 0.00000 -0.00013 -0.00013 0.60964 D54 1.71507 0.00000 0.00000 0.00002 0.00002 1.71510 D55 -1.17730 0.00000 0.00000 0.00007 0.00007 -1.17723 D56 -0.06498 0.00000 0.00000 0.00018 0.00018 -0.06480 D57 -2.95735 0.00000 0.00000 0.00022 0.00022 -2.95712 D58 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D59 1.81736 0.00000 0.00000 -0.00018 -0.00018 1.81718 D60 -1.79603 0.00001 0.00000 0.00006 0.00006 -1.79597 D61 -1.81687 -0.00001 0.00000 -0.00032 -0.00032 -1.81718 D62 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D63 2.67006 0.00001 0.00000 -0.00002 -0.00002 2.67004 D64 1.79639 -0.00002 0.00000 -0.00043 -0.00043 1.79596 D65 -2.66966 -0.00001 0.00000 -0.00038 -0.00038 -2.67004 D66 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D67 -1.26139 0.00001 0.00000 0.00054 0.00054 -1.26085 D68 1.86010 0.00001 0.00000 0.00046 0.00046 1.86056 D69 0.38293 0.00000 0.00000 0.00025 0.00025 0.38318 D70 -2.77877 0.00000 0.00000 0.00017 0.00017 -2.77860 D71 3.09091 0.00001 0.00000 0.00041 0.00041 3.09132 D72 -0.07078 0.00001 0.00000 0.00033 0.00033 -0.07046 D73 1.26066 0.00001 0.00000 0.00019 0.00019 1.26085 D74 -1.86074 0.00001 0.00000 0.00018 0.00018 -1.86056 D75 -3.09123 -0.00001 0.00000 -0.00009 -0.00009 -3.09132 D76 0.07056 0.00000 0.00000 -0.00010 -0.00010 0.07046 D77 -0.38327 0.00000 0.00000 0.00009 0.00009 -0.38318 D78 2.77852 0.00000 0.00000 0.00008 0.00008 2.77860 D79 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D80 2.89421 0.00000 0.00000 -0.00010 -0.00010 2.89411 D81 -2.89408 0.00000 0.00000 -0.00003 -0.00003 -2.89411 D82 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D83 0.11768 -0.00001 0.00000 -0.00040 -0.00040 0.11728 D84 -3.04182 -0.00001 0.00000 -0.00047 -0.00047 -3.04229 D85 -0.11759 0.00001 0.00000 0.00031 0.00031 -0.11728 D86 3.04199 0.00001 0.00000 0.00030 0.00030 3.04229 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-5.708519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5588 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0848 -DE/DX = 0.0 ! ! R4 R(1,22) 1.079 -DE/DX = 0.0 ! ! R5 R(2,7) 2.2609 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3701 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5188 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2605 -DE/DX = 0.0 ! ! R10 R(3,11) 1.074 -DE/DX = 0.0 ! ! R11 R(3,13) 1.3701 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R13 R(4,23) 1.079 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0633 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3731 -DE/DX = 0.0001 ! ! R16 R(7,16) 1.4814 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0633 -DE/DX = 0.0 ! ! R18 R(9,17) 1.4815 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0731 -DE/DX = 0.0 ! ! R20 R(13,15) 1.3975 -DE/DX = 0.0 ! ! R21 R(15,21) 1.0731 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1912 -DE/DX = 0.0 ! ! R23 R(16,20) 1.3955 -DE/DX = 0.0 ! ! R24 R(17,19) 1.1912 -DE/DX = 0.0 ! ! R25 R(17,20) 1.3955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.586 -DE/DX = 0.0 ! ! A2 A(2,1,5) 105.9859 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.408 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.522 -DE/DX = 0.0 ! ! A5 A(4,1,22) 111.6752 -DE/DX = 0.0 ! ! A6 A(5,1,22) 106.2538 -DE/DX = 0.0 ! ! A7 A(1,2,7) 98.6084 -DE/DX = 0.0 ! ! A8 A(1,2,12) 115.977 -DE/DX = 0.0 ! ! A9 A(1,2,15) 119.6122 -DE/DX = 0.0 ! ! A10 A(7,2,12) 98.2022 -DE/DX = 0.0 ! ! A11 A(7,2,15) 94.1859 -DE/DX = 0.0 ! ! A12 A(12,2,15) 120.0587 -DE/DX = 0.0 ! ! A13 A(4,3,9) 98.6249 -DE/DX = 0.0 ! ! A14 A(4,3,11) 115.9768 -DE/DX = 0.0 ! ! A15 A(4,3,13) 119.6027 -DE/DX = 0.0 ! ! A16 A(9,3,11) 98.204 -DE/DX = 0.0 ! ! A17 A(9,3,13) 94.1921 -DE/DX = 0.0 ! ! A18 A(11,3,13) 120.0582 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.587 -DE/DX = 0.0 ! ! A20 A(1,4,6) 108.5221 -DE/DX = 0.0 ! ! A21 A(1,4,23) 111.6733 -DE/DX = 0.0 ! ! A22 A(3,4,6) 105.9817 -DE/DX = 0.0 ! ! A23 A(3,4,23) 111.4089 -DE/DX = 0.0 ! ! A24 A(6,4,23) 106.2579 -DE/DX = 0.0 ! ! A25 A(2,7,8) 90.4941 -DE/DX = 0.0 ! ! A26 A(2,7,9) 107.3935 -DE/DX = 0.0 ! ! A27 A(2,7,16) 96.3392 -DE/DX = 0.0 ! ! A28 A(8,7,9) 126.5904 -DE/DX = 0.0 ! ! A29 A(8,7,16) 119.7355 -DE/DX = 0.0 ! ! A30 A(9,7,16) 108.0032 -DE/DX = 0.0 ! ! A31 A(3,9,7) 107.4162 -DE/DX = 0.0 ! ! A32 A(3,9,10) 90.4795 -DE/DX = 0.0 ! ! A33 A(3,9,17) 96.3339 -DE/DX = 0.0 ! ! A34 A(7,9,10) 126.5955 -DE/DX = 0.0 ! ! A35 A(7,9,17) 108.0088 -DE/DX = 0.0 ! ! A36 A(10,9,17) 119.7229 -DE/DX = 0.0 ! ! A37 A(3,13,14) 120.0844 -DE/DX = 0.0 ! ! A38 A(3,13,15) 118.987 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.3791 -DE/DX = 0.0 ! ! A40 A(2,15,13) 118.9897 -DE/DX = 0.0 ! ! A41 A(2,15,21) 120.0797 -DE/DX = 0.0 ! ! A42 A(13,15,21) 119.3809 -DE/DX = 0.0 ! ! A43 A(7,16,18) 131.1013 -DE/DX = 0.0 ! ! A44 A(7,16,20) 106.6712 -DE/DX = 0.0 ! ! A45 A(18,16,20) 122.2176 -DE/DX = 0.0 ! ! A46 A(9,17,19) 131.1024 -DE/DX = 0.0 ! ! A47 A(9,17,20) 106.6672 -DE/DX = 0.0 ! ! A48 A(19,17,20) 122.2205 -DE/DX = 0.0 ! ! A49 A(16,20,17) 110.1929 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.0296 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.5782 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 32.8139 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 174.4766 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 70.928 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) -85.68 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 59.3231 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -44.2254 -DE/DX = 0.0 ! ! D9 D(22,1,2,15) 159.1666 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0444 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -116.9474 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 126.2539 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 117.0406 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0488 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -116.7499 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -126.1647 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 116.8435 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) 0.0448 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) -168.1897 -DE/DX = 0.0 ! ! D20 D(1,2,7,9) 62.9535 -DE/DX = 0.0 ! ! D21 D(1,2,7,16) -48.1881 -DE/DX = 0.0 ! ! D22 D(12,2,7,8) -50.1943 -DE/DX = 0.0 ! ! D23 D(12,2,7,9) -179.0512 -DE/DX = 0.0 ! ! D24 D(12,2,7,16) 69.8073 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) 71.0016 -DE/DX = 0.0 ! ! D26 D(15,2,7,9) -57.8552 -DE/DX = 0.0 ! ! D27 D(15,2,7,16) -168.9968 -DE/DX = 0.0 ! ! D28 D(1,2,15,13) -34.9203 -DE/DX = 0.0 ! ! D29 D(1,2,15,21) 159.3594 -DE/DX = 0.0 ! ! D30 D(7,2,15,13) 67.4497 -DE/DX = 0.0 ! ! D31 D(7,2,15,21) -98.2706 -DE/DX = 0.0 ! ! D32 D(12,2,15,13) 169.4333 -DE/DX = 0.0 ! ! D33 D(12,2,15,21) 3.713 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) 66.9739 -DE/DX = 0.0 ! ! D35 D(9,3,4,6) -174.5342 -DE/DX = 0.0 ! ! D36 D(9,3,4,23) -59.3779 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) 170.5333 -DE/DX = 0.0 ! ! D38 D(11,3,4,6) -70.9748 -DE/DX = 0.0 ! ! D39 D(11,3,4,23) 44.1816 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -32.8845 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) 85.6074 -DE/DX = 0.0 ! ! D42 D(13,3,4,23) -159.2362 -DE/DX = 0.0 ! ! D43 D(4,3,9,7) -62.9676 -DE/DX = 0.0 ! ! D44 D(4,3,9,10) 168.1699 -DE/DX = 0.0 ! ! D45 D(4,3,9,17) 48.1833 -DE/DX = 0.0 ! ! D46 D(11,3,9,7) 179.0327 -DE/DX = 0.0 ! ! D47 D(11,3,9,10) 50.1702 -DE/DX = 0.0 ! ! D48 D(11,3,9,17) -69.8164 -DE/DX = 0.0 ! ! D49 D(13,3,9,7) 57.8356 -DE/DX = 0.0 ! ! D50 D(13,3,9,10) -71.0268 -DE/DX = 0.0 ! ! D51 D(13,3,9,17) 168.9865 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -159.3424 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) 34.9371 -DE/DX = 0.0 ! ! D54 D(9,3,13,14) 98.2664 -DE/DX = 0.0 ! ! D55 D(9,3,13,15) -67.4541 -DE/DX = 0.0 ! ! D56 D(11,3,13,14) -3.723 -DE/DX = 0.0 ! ! D57 D(11,3,13,15) -169.4435 -DE/DX = 0.0 ! ! D58 D(2,7,9,3) 0.0131 -DE/DX = 0.0 ! ! D59 D(2,7,9,10) 104.1272 -DE/DX = 0.0 ! ! D60 D(2,7,9,17) -102.9048 -DE/DX = 0.0 ! ! D61 D(8,7,9,3) -104.0988 -DE/DX = 0.0 ! ! D62 D(8,7,9,10) 0.0153 -DE/DX = 0.0 ! ! D63 D(8,7,9,17) 152.9832 -DE/DX = 0.0 ! ! D64 D(16,7,9,3) 102.9257 -DE/DX = 0.0 ! ! D65 D(16,7,9,10) -152.9602 -DE/DX = 0.0 ! ! D66 D(16,7,9,17) 0.0077 -DE/DX = 0.0 ! ! D67 D(2,7,16,18) -72.2721 -DE/DX = 0.0 ! ! D68 D(2,7,16,20) 106.576 -DE/DX = 0.0 ! ! D69 D(8,7,16,18) 21.9401 -DE/DX = 0.0 ! ! D70 D(8,7,16,20) -159.2119 -DE/DX = 0.0 ! ! D71 D(9,7,16,18) 177.0963 -DE/DX = 0.0 ! ! D72 D(9,7,16,20) -4.0557 -DE/DX = 0.0 ! ! D73 D(3,9,17,19) 72.2303 -DE/DX = 0.0 ! ! D74 D(3,9,17,20) -106.6125 -DE/DX = 0.0 ! ! D75 D(7,9,17,19) -177.1143 -DE/DX = 0.0 ! ! D76 D(7,9,17,20) 4.0429 -DE/DX = 0.0 ! ! D77 D(10,9,17,19) -21.9599 -DE/DX = 0.0 ! ! D78 D(10,9,17,20) 159.1974 -DE/DX = 0.0 ! ! D79 D(3,13,15,2) 0.0043 -DE/DX = 0.0 ! ! D80 D(3,13,15,21) 165.8258 -DE/DX = 0.0 ! ! D81 D(14,13,15,2) -165.8183 -DE/DX = 0.0 ! ! D82 D(14,13,15,21) 0.0032 -DE/DX = 0.0 ! ! D83 D(7,16,20,17) 6.7425 -DE/DX = 0.0 ! ! D84 D(18,16,20,17) -174.2835 -DE/DX = 0.0 ! ! D85 D(9,17,20,16) -6.7376 -DE/DX = 0.0 ! ! D86 D(19,17,20,16) 174.2931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RHF|3-21G|C10H10O3|KL1111|22-Mar-2 015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq| |Title Card Required||0,1|C,-0.9535582388,0.8254826194,1.4968664425|C, -1.4107572806,1.3985859223,0.1667058285|C,-1.4676900444,-1.3260378703, 0.2076196773|C,-0.9867047202,-0.7328159385,1.5204763261|H,-1.653247346 8,1.1963150815,2.2382550279|H,-1.7016833344,-1.0509442153,2.2716988311 |C,0.296864084,0.6670154709,-1.1218335703|H,-0.0223657984,1.2955726573 ,-1.9178407616|C,0.2680931484,-0.7056071718,-1.1008425592|H,-0.0774728 986,-1.3443653547,-1.8775150528|H,-1.3635042868,-2.390121555,0.1060437 375|H,-1.2622765679,2.4538425639,0.0331967603|C,-2.4002100245,-0.65358 36143,-0.5375614589|H,-2.9867078063,-1.1789227671,-1.2667275657|C,-2.3 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File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 22 13:53:15 2015.