Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4780. 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 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_froz en2_hf.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=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; ------------ Exo Frozen 2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.43136 1.13821 -0.23387 C 0.32496 0.69139 -1.129 C 0.3243 -0.69058 -1.12912 C 1.43003 -1.13904 -0.23409 O 2.07391 -0.00088 0.294 H -0.11516 1.36899 -1.86247 H -0.1167 -1.36759 -1.86262 O 1.88003 -2.2211 0.10305 O 1.8827 2.21961 0.10365 C -0.97264 -0.76105 1.43735 C -0.97188 0.76027 1.43804 C -1.41913 1.36855 0.15651 C -2.28151 0.71296 -0.67913 C -2.28224 -0.71037 -0.67977 H -1.6757 1.12742 2.23785 H 0.0464 1.14385 1.7198 H 0.04515 -1.14588 1.719 H -1.67698 -1.12815 2.23676 H -1.24402 2.45249 0.05851 H -2.84196 1.24665 -1.46046 H -2.84308 -1.24275 -1.46172 C -1.42059 -1.36772 0.15529 H -1.24697 -2.45182 0.05642 The following ModRedundant input section has been read: B 3 22 D B 2 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4917 estimate D2E/DX2 ! ! R2 R(1,5) 1.4103 estimate D2E/DX2 ! ! R3 R(1,9) 1.2195 estimate D2E/DX2 ! ! R4 R(2,3) 1.382 estimate D2E/DX2 ! ! R5 R(2,6) 1.0913 estimate D2E/DX2 ! ! R6 R(2,12) 2.27 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,4) 1.4916 estimate D2E/DX2 ! ! R8 R(3,7) 1.0913 estimate D2E/DX2 ! ! R9 R(3,22) 2.27 calc D2E/DXDY, step= 0.0026 ! ! R10 R(4,5) 1.4103 estimate D2E/DX2 ! ! R11 R(4,8) 1.2194 estimate D2E/DX2 ! ! R12 R(10,11) 1.5213 estimate D2E/DX2 ! ! R13 R(10,17) 1.124 estimate D2E/DX2 ! ! R14 R(10,18) 1.1269 estimate D2E/DX2 ! ! R15 R(10,22) 1.4874 estimate D2E/DX2 ! ! R16 R(11,12) 1.4874 estimate D2E/DX2 ! ! R17 R(11,15) 1.1269 estimate D2E/DX2 ! ! R18 R(11,16) 1.124 estimate D2E/DX2 ! ! R19 R(12,13) 1.3681 estimate D2E/DX2 ! ! R20 R(12,19) 1.1024 estimate D2E/DX2 ! ! R21 R(13,14) 1.4233 estimate D2E/DX2 ! ! R22 R(13,20) 1.0997 estimate D2E/DX2 ! ! R23 R(14,21) 1.0997 estimate D2E/DX2 ! ! R24 R(14,22) 1.3682 estimate D2E/DX2 ! ! R25 R(22,23) 1.1024 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.699 estimate D2E/DX2 ! ! A2 A(2,1,9) 134.932 estimate D2E/DX2 ! ! A3 A(5,1,9) 116.3602 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.4549 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.0966 estimate D2E/DX2 ! ! A6 A(1,2,12) 98.088 estimate D2E/DX2 ! ! A7 A(3,2,6) 128.367 estimate D2E/DX2 ! ! A8 A(3,2,12) 107.3373 estimate D2E/DX2 ! ! A9 A(6,2,12) 83.4268 estimate D2E/DX2 ! ! A10 A(2,3,4) 107.4733 estimate D2E/DX2 ! ! A11 A(2,3,7) 128.363 estimate D2E/DX2 ! ! A12 A(2,3,22) 107.3745 estimate D2E/DX2 ! ! A13 A(4,3,7) 121.0898 estimate D2E/DX2 ! ! A14 A(4,3,22) 98.0837 estimate D2E/DX2 ! ! A15 A(7,3,22) 83.3743 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.6933 estimate D2E/DX2 ! ! A17 A(3,4,8) 134.9309 estimate D2E/DX2 ! ! A18 A(5,4,8) 116.3669 estimate D2E/DX2 ! ! A19 A(1,5,4) 107.6779 estimate D2E/DX2 ! ! A20 A(11,10,17) 109.9875 estimate D2E/DX2 ! ! A21 A(11,10,18) 109.011 estimate D2E/DX2 ! ! A22 A(11,10,22) 114.1055 estimate D2E/DX2 ! ! A23 A(17,10,18) 106.0622 estimate D2E/DX2 ! ! A24 A(17,10,22) 110.4292 estimate D2E/DX2 ! ! A25 A(18,10,22) 106.8787 estimate D2E/DX2 ! ! A26 A(10,11,12) 114.1048 estimate D2E/DX2 ! ! A27 A(10,11,15) 109.0151 estimate D2E/DX2 ! ! A28 A(10,11,16) 109.9878 estimate D2E/DX2 ! ! A29 A(12,11,15) 106.8866 estimate D2E/DX2 ! ! A30 A(12,11,16) 110.4151 estimate D2E/DX2 ! ! A31 A(15,11,16) 106.0653 estimate D2E/DX2 ! ! A32 A(2,12,11) 97.753 estimate D2E/DX2 ! ! A33 A(2,12,13) 89.7401 estimate D2E/DX2 ! ! A34 A(2,12,19) 96.9462 estimate D2E/DX2 ! ! A35 A(11,12,13) 121.3203 estimate D2E/DX2 ! ! A36 A(11,12,19) 115.5279 estimate D2E/DX2 ! ! A37 A(13,12,19) 121.1316 estimate D2E/DX2 ! ! A38 A(12,13,14) 118.6708 estimate D2E/DX2 ! ! A39 A(12,13,20) 121.5092 estimate D2E/DX2 ! ! A40 A(14,13,20) 118.9941 estimate D2E/DX2 ! ! A41 A(13,14,21) 118.9911 estimate D2E/DX2 ! ! A42 A(13,14,22) 118.6769 estimate D2E/DX2 ! ! A43 A(21,14,22) 121.5045 estimate D2E/DX2 ! ! A44 A(3,22,10) 97.7318 estimate D2E/DX2 ! ! A45 A(3,22,14) 89.7382 estimate D2E/DX2 ! ! A46 A(3,22,23) 96.9813 estimate D2E/DX2 ! ! A47 A(10,22,14) 121.3178 estimate D2E/DX2 ! ! A48 A(10,22,23) 115.5308 estimate D2E/DX2 ! ! A49 A(14,22,23) 121.1279 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -0.2537 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -161.9677 estimate D2E/DX2 ! ! D3 D(5,1,2,12) 110.8589 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 178.5881 estimate D2E/DX2 ! ! D5 D(9,1,2,6) 16.8741 estimate D2E/DX2 ! ! D6 D(9,1,2,12) -70.2993 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 0.404 estimate D2E/DX2 ! ! D8 D(9,1,5,4) -178.6809 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0058 estimate D2E/DX2 ! ! D10 D(1,2,3,7) -159.9775 estimate D2E/DX2 ! ! D11 D(1,2,3,22) 104.6587 estimate D2E/DX2 ! ! D12 D(6,2,3,4) 159.966 estimate D2E/DX2 ! ! D13 D(6,2,3,7) -0.0173 estimate D2E/DX2 ! ! D14 D(6,2,3,22) -95.381 estimate D2E/DX2 ! ! D15 D(12,2,3,4) -104.6294 estimate D2E/DX2 ! ! D16 D(12,2,3,7) 95.3873 estimate D2E/DX2 ! ! D17 D(12,2,3,22) 0.0235 estimate D2E/DX2 ! ! D18 D(1,2,12,11) -49.5438 estimate D2E/DX2 ! ! D19 D(1,2,12,13) -171.1452 estimate D2E/DX2 ! ! D20 D(1,2,12,19) 67.5037 estimate D2E/DX2 ! ! D21 D(3,2,12,11) 61.664 estimate D2E/DX2 ! ! D22 D(3,2,12,13) -59.9374 estimate D2E/DX2 ! ! D23 D(3,2,12,19) 178.7115 estimate D2E/DX2 ! ! D24 D(6,2,12,11) -170.1244 estimate D2E/DX2 ! ! D25 D(6,2,12,13) 68.2743 estimate D2E/DX2 ! ! D26 D(6,2,12,19) -53.0768 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 0.2439 estimate D2E/DX2 ! ! D28 D(2,3,4,8) -178.5874 estimate D2E/DX2 ! ! D29 D(7,3,4,5) 161.9791 estimate D2E/DX2 ! ! D30 D(7,3,4,8) -16.8522 estimate D2E/DX2 ! ! D31 D(22,3,4,5) -110.9124 estimate D2E/DX2 ! ! D32 D(22,3,4,8) 70.2563 estimate D2E/DX2 ! ! D33 D(2,3,22,10) -61.7055 estimate D2E/DX2 ! ! D34 D(2,3,22,14) 59.8913 estimate D2E/DX2 ! ! D35 D(2,3,22,23) -178.7591 estimate D2E/DX2 ! ! D36 D(4,3,22,10) 49.5307 estimate D2E/DX2 ! ! D37 D(4,3,22,14) 171.1275 estimate D2E/DX2 ! ! D38 D(4,3,22,23) -67.5229 estimate D2E/DX2 ! ! D39 D(7,3,22,10) 170.0995 estimate D2E/DX2 ! ! D40 D(7,3,22,14) -68.3037 estimate D2E/DX2 ! ! D41 D(7,3,22,23) 53.0459 estimate D2E/DX2 ! ! D42 D(3,4,5,1) -0.4004 estimate D2E/DX2 ! ! D43 D(8,4,5,1) 178.6762 estimate D2E/DX2 ! ! D44 D(17,10,11,12) 124.7213 estimate D2E/DX2 ! ! D45 D(17,10,11,15) -115.8863 estimate D2E/DX2 ! ! D46 D(17,10,11,16) 0.0146 estimate D2E/DX2 ! ! D47 D(18,10,11,12) -119.3841 estimate D2E/DX2 ! ! D48 D(18,10,11,15) 0.0083 estimate D2E/DX2 ! ! D49 D(18,10,11,16) 115.9092 estimate D2E/DX2 ! ! D50 D(22,10,11,12) -0.0044 estimate D2E/DX2 ! ! D51 D(22,10,11,15) 119.388 estimate D2E/DX2 ! ! D52 D(22,10,11,16) -124.7111 estimate D2E/DX2 ! ! D53 D(11,10,22,3) 67.0027 estimate D2E/DX2 ! ! D54 D(11,10,22,14) -27.4255 estimate D2E/DX2 ! ! D55 D(11,10,22,23) 168.5855 estimate D2E/DX2 ! ! D56 D(17,10,22,3) -57.4874 estimate D2E/DX2 ! ! D57 D(17,10,22,14) -151.9156 estimate D2E/DX2 ! ! D58 D(17,10,22,23) 44.0954 estimate D2E/DX2 ! ! D59 D(18,10,22,3) -172.4203 estimate D2E/DX2 ! ! D60 D(18,10,22,14) 93.1515 estimate D2E/DX2 ! ! D61 D(18,10,22,23) -70.8375 estimate D2E/DX2 ! ! D62 D(10,11,12,2) -67.0082 estimate D2E/DX2 ! ! D63 D(10,11,12,13) 27.4359 estimate D2E/DX2 ! ! D64 D(10,11,12,19) -168.5615 estimate D2E/DX2 ! ! D65 D(15,11,12,2) 172.4045 estimate D2E/DX2 ! ! D66 D(15,11,12,13) -93.1514 estimate D2E/DX2 ! ! D67 D(15,11,12,19) 70.8512 estimate D2E/DX2 ! ! D68 D(16,11,12,2) 57.4706 estimate D2E/DX2 ! ! D69 D(16,11,12,13) 151.9147 estimate D2E/DX2 ! ! D70 D(16,11,12,19) -44.0827 estimate D2E/DX2 ! ! D71 D(2,12,13,14) 70.284 estimate D2E/DX2 ! ! D72 D(2,12,13,20) -99.2028 estimate D2E/DX2 ! ! D73 D(11,12,13,14) -28.6419 estimate D2E/DX2 ! ! D74 D(11,12,13,20) 161.8713 estimate D2E/DX2 ! ! D75 D(19,12,13,14) 168.2478 estimate D2E/DX2 ! ! D76 D(19,12,13,20) -1.239 estimate D2E/DX2 ! ! D77 D(12,13,14,21) -169.7428 estimate D2E/DX2 ! ! D78 D(12,13,14,22) 0.0021 estimate D2E/DX2 ! ! D79 D(20,13,14,21) 0.0127 estimate D2E/DX2 ! ! D80 D(20,13,14,22) 169.7577 estimate D2E/DX2 ! ! D81 D(13,14,22,3) -70.2647 estimate D2E/DX2 ! ! D82 D(13,14,22,10) 28.6349 estimate D2E/DX2 ! ! D83 D(13,14,22,23) -168.2682 estimate D2E/DX2 ! ! D84 D(21,14,22,3) 99.2115 estimate D2E/DX2 ! ! D85 D(21,14,22,10) -161.8889 estimate D2E/DX2 ! ! D86 D(21,14,22,23) 1.208 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 1.431357 1.138214 -0.233874 2 6 0 0.324958 0.691385 -1.128997 3 6 0 0.324305 -0.690577 -1.129115 4 6 0 1.430026 -1.139038 -0.234092 5 8 0 2.073908 -0.000879 0.293998 6 1 0 -0.115157 1.368995 -1.862471 7 1 0 -0.116701 -1.367592 -1.862622 8 8 0 1.880033 -2.221105 0.103053 9 8 0 1.882703 2.219614 0.103653 10 6 0 -0.972642 -0.761050 1.437350 11 6 0 -0.971881 0.760274 1.438045 12 6 0 -1.419127 1.368550 0.156507 13 6 0 -2.281515 0.712960 -0.679135 14 6 0 -2.282244 -0.710369 -0.679766 15 1 0 -1.675704 1.127417 2.237853 16 1 0 0.046402 1.143848 1.719796 17 1 0 0.045154 -1.145881 1.719000 18 1 0 -1.676980 -1.128151 2.236757 19 1 0 -1.244022 2.452489 0.058508 20 1 0 -2.841956 1.246649 -1.460459 21 1 0 -2.843080 -1.242749 -1.461719 22 6 0 -1.420593 -1.367722 0.155294 23 1 0 -1.246974 -2.451819 0.056420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491650 0.000000 3 C 2.317649 1.381962 0.000000 4 C 2.277252 2.317861 1.491578 0.000000 5 O 1.410338 2.358595 2.358398 1.410272 0.000000 6 H 2.257718 1.091256 2.229971 3.365923 3.364359 7 H 3.365764 2.229945 1.091269 2.257590 3.364175 8 O 3.405856 3.524033 2.506202 1.219443 2.236839 9 O 1.219452 2.506288 3.523852 3.405809 2.236824 10 C 3.489900 3.221718 2.876418 2.951171 3.341643 11 C 2.951899 2.876845 3.221083 3.488923 3.341411 12 C 2.886297 2.270000 2.988708 3.815526 3.754401 13 C 3.763578 2.645097 2.993775 4.171750 4.519542 14 C 4.172159 2.994031 2.645071 3.763420 4.519695 15 H 3.970313 3.940615 4.317593 4.570875 4.371638 16 H 2.394777 2.897919 3.399799 3.308120 2.730216 17 H 3.309436 3.400724 2.897755 2.394261 2.730843 18 H 4.571891 4.318190 3.940268 3.969723 4.371981 19 H 2.995072 2.640710 3.707959 4.487228 4.133174 20 H 4.447187 3.232263 3.726639 5.044335 5.366578 21 H 5.044542 3.726667 3.232313 4.447164 5.366708 22 C 3.816384 2.989360 2.270000 2.886165 3.754868 23 H 4.488437 3.708897 2.641285 2.995684 4.134224 6 7 8 9 10 6 H 0.000000 7 H 2.736587 0.000000 8 O 4.553338 2.929046 0.000000 9 O 2.929273 4.553230 4.440720 0.000000 10 C 4.020098 3.462708 3.471292 4.337753 0.000000 11 C 3.463802 4.019148 4.336386 3.472596 1.521324 12 C 2.403458 3.641382 4.875750 3.410159 2.524896 13 C 2.554168 3.227345 5.151605 4.497052 2.892293 14 C 3.227819 2.553560 4.496630 5.152216 2.489940 15 H 4.393896 5.046728 5.330408 4.290683 2.168273 16 H 3.592969 4.378087 4.159202 2.672300 2.178729 17 H 4.379182 3.592126 2.670987 4.160828 1.123980 18 H 5.047643 4.392803 4.289474 5.331886 1.126902 19 H 2.477591 4.422060 5.621760 3.135710 3.507375 20 H 2.758988 3.797763 6.063586 5.071046 3.990299 21 H 3.797812 2.758524 5.070848 6.063941 3.483558 22 C 3.642137 2.402524 3.409564 4.876824 1.487407 23 H 4.422869 2.477053 3.135854 5.623113 2.200211 11 12 13 14 15 11 C 0.000000 12 C 1.487403 0.000000 13 C 2.489946 1.368141 0.000000 14 C 2.892224 2.401297 1.423329 0.000000 15 H 1.126878 2.110919 3.007923 3.501121 0.000000 16 H 1.124017 2.154562 3.370420 3.823429 1.798417 17 H 2.178698 3.302706 3.823575 3.370538 2.898008 18 H 2.168237 3.259976 3.501082 3.007822 2.255569 19 H 2.200176 1.102357 2.155568 3.409784 2.586834 20 H 3.483542 2.157286 1.099721 2.180065 3.879674 21 H 3.990253 3.386028 2.180044 1.099735 4.546129 22 C 2.524908 2.736273 2.401395 1.368167 3.260039 23 H 3.507436 3.825555 3.409860 2.155551 4.213478 16 17 18 19 20 16 H 0.000000 17 H 2.289729 0.000000 18 H 2.898150 1.798370 0.000000 19 H 2.477421 4.167431 4.213455 0.000000 20 H 4.297348 4.916153 4.546015 2.512908 0.000000 21 H 4.915994 4.297471 3.879646 4.303820 2.489399 22 C 3.302684 2.154716 2.110833 3.825515 3.386129 23 H 4.167549 2.477749 2.586673 4.904310 4.303900 21 22 23 21 H 0.000000 22 C 2.157272 0.000000 23 H 2.512798 1.102355 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 -1.431357 -1.138214 -0.233874 2 6 0 -0.324958 -0.691385 -1.128997 3 6 0 -0.324305 0.690577 -1.129115 4 6 0 -1.430026 1.139038 -0.234092 5 8 0 -2.073908 0.000879 0.293998 6 1 0 0.115157 -1.368995 -1.862471 7 1 0 0.116701 1.367592 -1.862622 8 8 0 -1.880033 2.221105 0.103053 9 8 0 -1.882703 -2.219614 0.103653 10 6 0 0.972642 0.761050 1.437350 11 6 0 0.971881 -0.760274 1.438045 12 6 0 1.419127 -1.368550 0.156507 13 6 0 2.281515 -0.712960 -0.679135 14 6 0 2.282244 0.710369 -0.679766 15 1 0 1.675704 -1.127417 2.237853 16 1 0 -0.046402 -1.143848 1.719796 17 1 0 -0.045154 1.145881 1.719000 18 1 0 1.676980 1.128151 2.236757 19 1 0 1.244022 -2.452489 0.058508 20 1 0 2.841956 -1.246649 -1.460459 21 1 0 2.843080 1.242749 -1.461719 22 6 0 1.420593 1.367722 0.155294 23 1 0 1.246974 2.451819 0.056420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2098800 0.8769063 0.6742406 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 819.2122879534 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= 2.68D-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) = -605.579871973 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0030 ********************************************************************** 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 -- -20.52288 -20.47316 -20.47264 -11.35760 -11.35665 Alpha occ. eigenvalues -- -11.23718 -11.23681 -11.22817 -11.22749 -11.20496 Alpha occ. eigenvalues -- -11.20451 -11.20269 -11.20224 -1.49526 -1.42053 Alpha occ. eigenvalues -- -1.36610 -1.18665 -1.11948 -1.05307 -1.04681 Alpha occ. eigenvalues -- -0.93657 -0.87541 -0.84609 -0.82545 -0.79574 Alpha occ. eigenvalues -- -0.73086 -0.69831 -0.69204 -0.68176 -0.64953 Alpha occ. eigenvalues -- -0.63401 -0.62955 -0.62061 -0.61208 -0.60982 Alpha occ. eigenvalues -- -0.57799 -0.57402 -0.56317 -0.51549 -0.51004 Alpha occ. eigenvalues -- -0.49957 -0.48575 -0.47474 -0.45176 -0.43626 Alpha occ. eigenvalues -- -0.35680 -0.32251 Alpha virt. eigenvalues -- 0.04941 0.08624 0.20867 0.20902 0.22633 Alpha virt. eigenvalues -- 0.26159 0.26783 0.26921 0.28916 0.29712 Alpha virt. eigenvalues -- 0.32578 0.32951 0.34464 0.34809 0.37374 Alpha virt. eigenvalues -- 0.37556 0.40173 0.41355 0.41456 0.44784 Alpha virt. eigenvalues -- 0.47481 0.49325 0.54356 0.56111 0.65209 Alpha virt. eigenvalues -- 0.66708 0.69926 0.73097 0.84924 0.87354 Alpha virt. eigenvalues -- 0.90205 0.90892 0.93645 0.93693 0.97562 Alpha virt. eigenvalues -- 0.98280 0.99337 1.00469 1.03636 1.03956 Alpha virt. eigenvalues -- 1.05390 1.07846 1.08747 1.09887 1.11751 Alpha virt. eigenvalues -- 1.11920 1.16088 1.17450 1.21418 1.22724 Alpha virt. eigenvalues -- 1.25590 1.25625 1.26558 1.27678 1.27947 Alpha virt. eigenvalues -- 1.29483 1.32371 1.33560 1.35428 1.35638 Alpha virt. eigenvalues -- 1.37823 1.38274 1.40733 1.50726 1.53010 Alpha virt. eigenvalues -- 1.60948 1.62490 1.71040 1.75215 1.75617 Alpha virt. eigenvalues -- 1.82664 1.88899 1.91368 1.94159 1.95433 Alpha virt. eigenvalues -- 1.96847 1.98763 2.01115 2.02304 2.08103 Alpha virt. eigenvalues -- 2.12868 2.14609 2.40629 2.43037 2.48872 Alpha virt. eigenvalues -- 2.65505 3.24333 3.57956 3.68476 3.96268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.468804 0.109370 -0.068012 -0.090400 0.196576 -0.023173 2 C 0.109370 5.978845 0.213179 -0.067958 -0.093277 0.392991 3 C -0.068012 0.213179 5.979029 0.109395 -0.093274 -0.019542 4 C -0.090400 -0.067958 0.109395 4.468716 0.196542 0.002050 5 O 0.196576 -0.093277 -0.093274 0.196542 8.579348 0.001016 6 H -0.023173 0.392991 -0.019542 0.002050 0.001016 0.368426 7 H 0.002052 -0.019535 0.392980 -0.023178 0.001018 -0.000082 8 O -0.000923 0.002932 -0.071953 0.553256 -0.051645 -0.000002 9 O 0.553265 -0.071939 0.002931 -0.000923 -0.051648 -0.000846 10 C 0.002652 -0.001431 -0.016475 -0.017517 0.000149 0.000005 11 C -0.017464 -0.016453 -0.001446 0.002655 0.000149 0.000316 12 C -0.001538 0.019549 -0.022547 0.000767 -0.000192 -0.014087 13 C -0.000251 -0.035524 -0.033849 0.000386 -0.000014 -0.009327 14 C 0.000386 -0.033819 -0.035538 -0.000250 -0.000014 0.000115 15 H 0.000039 0.001187 -0.000039 0.000004 0.000007 -0.000004 16 H 0.003182 -0.006657 0.000861 -0.000152 0.000457 0.000075 17 H -0.000151 0.000858 -0.006667 0.003198 0.000446 -0.000009 18 H 0.000004 -0.000039 0.001188 0.000039 0.000007 0.000001 19 H 0.000963 -0.008830 0.000454 -0.000026 0.000018 0.000295 20 H -0.000020 0.000575 0.000055 0.000002 0.000000 0.000209 21 H 0.000002 0.000055 0.000575 -0.000020 0.000000 0.000000 22 C 0.000763 -0.022501 0.019511 -0.001536 -0.000190 0.000676 23 H -0.000026 0.000452 -0.008816 0.000961 0.000018 -0.000006 7 8 9 10 11 12 1 C 0.002052 -0.000923 0.553265 0.002652 -0.017464 -0.001538 2 C -0.019535 0.002932 -0.071939 -0.001431 -0.016453 0.019549 3 C 0.392980 -0.071953 0.002931 -0.016475 -0.001446 -0.022547 4 C -0.023178 0.553256 -0.000923 -0.017517 0.002655 0.000767 5 O 0.001018 -0.051645 -0.051648 0.000149 0.000149 -0.000192 6 H -0.000082 -0.000002 -0.000846 0.000005 0.000316 -0.014087 7 H 0.368438 -0.000845 -0.000002 0.000317 0.000005 0.000677 8 O -0.000845 8.153094 -0.000002 -0.002397 0.000036 0.000001 9 O -0.000002 -0.000002 8.153027 0.000035 -0.002384 -0.000246 10 C 0.000317 -0.002397 0.000035 5.530074 0.198491 -0.069338 11 C 0.000005 0.000036 -0.002384 0.198491 5.529991 0.247733 12 C 0.000677 0.000001 -0.000246 -0.069338 0.247733 5.491131 13 C 0.000115 0.000002 0.000011 0.009806 -0.103816 0.458395 14 C -0.009344 0.000011 0.000002 -0.103816 0.009802 -0.104582 15 H 0.000001 0.000000 -0.000012 -0.044726 0.399110 -0.053900 16 H -0.000009 -0.000009 0.003113 -0.039513 0.383107 -0.047037 17 H 0.000075 0.003136 -0.000009 0.383089 -0.039508 0.003700 18 H -0.000004 -0.000012 0.000000 0.399119 -0.044735 0.004067 19 H -0.000006 0.000000 0.001117 0.002434 -0.034911 0.393980 20 H 0.000000 0.000000 0.000000 0.000017 0.001772 -0.033780 21 H 0.000210 0.000000 0.000000 0.001772 0.000017 0.002240 22 C -0.014108 -0.000244 0.000001 0.247727 -0.069334 -0.035680 23 H 0.000295 0.001115 0.000000 -0.034899 0.002434 -0.000038 13 14 15 16 17 18 1 C -0.000251 0.000386 0.000039 0.003182 -0.000151 0.000004 2 C -0.035524 -0.033819 0.001187 -0.006657 0.000858 -0.000039 3 C -0.033849 -0.035538 -0.000039 0.000861 -0.006667 0.001188 4 C 0.000386 -0.000250 0.000004 -0.000152 0.003198 0.000039 5 O -0.000014 -0.000014 0.000007 0.000457 0.000446 0.000007 6 H -0.009327 0.000115 -0.000004 0.000075 -0.000009 0.000001 7 H 0.000115 -0.009344 0.000001 -0.000009 0.000075 -0.000004 8 O 0.000002 0.000011 0.000000 -0.000009 0.003136 -0.000012 9 O 0.000011 0.000002 -0.000012 0.003113 -0.000009 0.000000 10 C 0.009806 -0.103816 -0.044726 -0.039513 0.383089 0.399119 11 C -0.103816 0.009802 0.399110 0.383107 -0.039508 -0.044735 12 C 0.458395 -0.104582 -0.053900 -0.047037 0.003700 0.004067 13 C 5.281311 0.413711 -0.001277 0.003860 -0.000299 0.000012 14 C 0.413711 5.281304 0.000011 -0.000300 0.003857 -0.001277 15 H -0.001277 0.000011 0.476543 -0.022247 0.002035 -0.007501 16 H 0.003860 -0.000300 -0.022247 0.471482 -0.005945 0.002036 17 H -0.000299 0.003857 0.002035 -0.005945 0.471427 -0.022256 18 H 0.000012 -0.001277 -0.007501 0.002036 -0.022256 0.476594 19 H -0.033130 0.002751 -0.001241 -0.000904 -0.000048 -0.000021 20 H 0.400247 -0.032520 -0.000025 -0.000027 0.000001 -0.000004 21 H -0.032524 0.400246 -0.000004 0.000001 -0.000027 -0.000025 22 C -0.104546 0.458386 0.004067 0.003699 -0.047014 -0.053920 23 H 0.002750 -0.033135 -0.000021 -0.000048 -0.000902 -0.001241 19 20 21 22 23 1 C 0.000963 -0.000020 0.000002 0.000763 -0.000026 2 C -0.008830 0.000575 0.000055 -0.022501 0.000452 3 C 0.000454 0.000055 0.000575 0.019511 -0.008816 4 C -0.000026 0.000002 -0.000020 -0.001536 0.000961 5 O 0.000018 0.000000 0.000000 -0.000190 0.000018 6 H 0.000295 0.000209 0.000000 0.000676 -0.000006 7 H -0.000006 0.000000 0.000210 -0.014108 0.000295 8 O 0.000000 0.000000 0.000000 -0.000244 0.001115 9 O 0.001117 0.000000 0.000000 0.000001 0.000000 10 C 0.002434 0.000017 0.001772 0.247727 -0.034899 11 C -0.034911 0.001772 0.000017 -0.069334 0.002434 12 C 0.393980 -0.033780 0.002240 -0.035680 -0.000038 13 C -0.033130 0.400247 -0.032524 -0.104546 0.002750 14 C 0.002751 -0.032520 0.400246 0.458386 -0.033135 15 H -0.001241 -0.000025 -0.000004 0.004067 -0.000021 16 H -0.000904 -0.000027 0.000001 0.003699 -0.000048 17 H -0.000048 0.000001 -0.000027 -0.047014 -0.000902 18 H -0.000021 -0.000004 -0.000025 -0.053920 -0.001241 19 H 0.413802 -0.001661 -0.000028 -0.000038 0.000002 20 H -0.001661 0.421892 -0.001295 0.002239 -0.000027 21 H -0.000028 -0.001295 0.421921 -0.033792 -0.001661 22 C -0.000038 0.002239 -0.033792 5.491216 0.393991 23 H 0.000002 -0.000027 -0.001661 0.393991 0.413784 Mulliken charges: 1 1 C 0.863899 2 C -0.342028 3 C -0.341999 4 C 0.863989 5 O -0.685498 6 H 0.300903 7 H 0.300932 8 O -0.585550 9 O -0.585491 10 C -0.445575 11 C -0.445566 12 C -0.239277 13 C -0.216048 14 C -0.215989 15 H 0.247991 16 H 0.250973 17 H 0.251010 18 H 0.247968 19 H 0.265028 20 H 0.242350 21 H 0.242334 22 C -0.239374 23 H 0.265019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.863899 2 C -0.041126 3 C -0.041067 4 C 0.863989 5 O -0.685498 8 O -0.585550 9 O -0.585491 10 C 0.053403 11 C 0.053398 12 C 0.025751 13 C 0.026302 14 C 0.026345 22 C 0.025645 Electronic spatial extent (au): = 1874.2727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3250 Y= -0.0037 Z= -2.2667 Tot= 6.7189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.0044 YY= -84.4829 ZZ= -70.3934 XY= 0.0014 XZ= 1.5851 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7108 YY= -3.1893 ZZ= 10.9001 XY= 0.0014 XZ= 1.5851 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3983 YYY= -0.0425 ZZZ= 3.0834 XYY= 31.7594 XXY= 0.0340 XXZ= -14.8948 XZZ= 1.9247 YZZ= -0.0014 YYZ= -7.5677 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1285.3255 YYYY= -851.6811 ZZZZ= -415.5819 XXXY= -0.0699 XXXZ= -13.5088 YYYX= 0.0429 YYYZ= 0.0157 ZZZX= -10.2723 ZZZY= 0.0018 XXYY= -386.7727 XXZZ= -248.3536 YYZZ= -186.5692 XXYZ= 0.0243 YYXZ= -0.7358 ZZXY= 0.0033 N-N= 8.192122879534D+02 E-N=-3.054938392594D+03 KE= 6.037957334167D+02 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 0.044087344 0.037380626 0.022200029 2 6 0.004123568 0.000696903 -0.008982481 3 6 0.004060399 -0.000809994 -0.009106068 4 6 0.044048807 -0.037390807 0.022127518 5 8 -0.039377106 0.000044083 -0.021789924 6 1 0.016707587 -0.015682098 0.011114171 7 1 0.016767878 0.015678657 0.011097702 8 8 -0.032826269 0.031529516 -0.022900155 9 8 -0.032875657 -0.031498253 -0.022933830 10 6 0.014817089 -0.027275594 0.036945278 11 6 0.014921255 0.027231892 0.036913897 12 6 -0.007058661 0.020814492 -0.018568670 13 6 -0.015007992 -0.002307822 -0.000257927 14 6 -0.015001060 0.002302491 -0.000259323 15 1 0.016675678 -0.006523985 -0.018293263 16 1 -0.027619432 -0.005825303 -0.003797774 17 1 -0.027605778 0.005833807 -0.003813930 18 1 0.016692844 0.006528513 -0.018280471 19 1 -0.006716205 -0.018702308 0.001068916 20 1 0.012477356 -0.008043585 0.012496527 21 1 0.012471533 0.008020885 0.012522512 22 6 -0.007104712 -0.020719513 -0.018573759 23 1 -0.006658464 0.018717398 0.001071024 ------------------------------------------------------------------- Cartesian Forces: Max 0.044087344 RMS 0.020009350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046448148 RMS 0.009929640 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060231 RMS(Int)= 0.00015418 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432323 1.137984 -0.234520 2 6 0 0.325899 0.691170 -1.129604 3 6 0 0.324791 -0.690701 -1.129380 4 6 0 1.430418 -1.139238 -0.234257 5 8 0 2.074592 -0.001137 0.293605 6 1 0 -0.114031 1.368732 -1.863233 7 1 0 -0.116379 -1.367759 -1.862749 8 8 0 1.880171 -2.221346 0.103095 9 8 0 1.883837 2.219365 0.102847 10 6 0 -0.972878 -0.760931 1.437463 11 6 0 -0.972606 0.760435 1.438490 12 6 0 -1.420042 1.368824 0.157083 13 6 0 -2.282125 0.713118 -0.678778 14 6 0 -2.282349 -0.710265 -0.679686 15 1 0 -1.676579 1.127250 2.238317 16 1 0 0.045560 1.144212 1.720389 17 1 0 0.044974 -1.145601 1.719131 18 1 0 -1.677210 -1.128264 2.236769 19 1 0 -1.245241 2.452833 0.059299 20 1 0 -2.842688 1.246746 -1.460056 21 1 0 -2.843055 -1.242685 -1.461706 22 6 0 -1.420486 -1.367618 0.155244 23 1 0 -1.246626 -2.451663 0.056223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491641 0.000000 3 C 2.317648 1.381871 0.000000 4 C 2.277224 2.317758 1.491590 0.000000 5 O 1.410327 2.358546 2.358429 1.410274 0.000000 6 H 2.257689 1.091256 2.229881 3.365828 3.364307 7 H 3.365762 2.229865 1.091269 2.257607 3.364204 8 O 3.405826 3.523927 2.506208 1.219443 2.236833 9 O 1.219452 2.506289 3.523846 3.405795 2.236829 10 C 3.490902 3.222616 2.877075 2.951880 3.342570 11 C 2.953842 2.878545 3.222265 3.490181 3.343078 12 C 2.888360 2.272244 2.990163 3.816890 3.756049 13 C 3.764970 2.646794 2.994956 4.172744 4.520694 14 C 4.172887 2.994897 2.645711 3.763916 4.520298 15 H 3.972443 3.942458 4.318775 4.572092 4.373380 16 H 2.396835 2.899362 3.400891 3.309474 2.732125 17 H 3.310022 3.401167 2.898146 2.394832 2.731533 18 H 4.573001 4.319173 3.940867 3.970320 4.372908 19 H 2.997416 2.642996 3.709415 4.488686 4.134992 20 H 4.448538 3.233854 3.727730 5.045289 5.367698 21 H 5.045040 3.727245 3.232704 4.447460 5.367105 22 C 3.816867 2.989867 2.270345 2.886437 3.755261 23 H 4.488526 3.708965 2.641211 2.995563 4.134237 6 7 8 9 10 6 H 0.000000 7 H 2.736492 0.000000 8 O 4.553235 2.929055 0.000000 9 O 2.929253 4.553228 4.440712 0.000000 10 C 4.020904 3.463124 3.471777 4.338684 0.000000 11 C 3.465335 4.020014 4.337353 3.474432 1.521366 12 C 2.405689 3.642547 4.876848 3.412034 2.524913 13 C 2.556050 3.228357 5.152389 4.498328 2.892304 14 C 3.228717 2.554088 4.496964 5.152881 2.489899 15 H 4.395745 5.047577 5.331298 4.292960 2.168361 16 H 3.594193 4.378938 4.160338 2.674258 2.178723 17 H 4.379553 3.592389 2.671469 4.161343 1.123980 18 H 5.048617 4.393131 4.289796 5.333038 1.126902 19 H 2.480128 4.423292 5.622994 3.138077 3.507391 20 H 2.760978 3.798758 6.064363 5.072346 3.990310 21 H 3.798459 2.758848 5.071020 6.064414 3.483508 22 C 3.642620 2.402705 3.409678 4.877267 1.487450 23 H 4.422951 2.476844 3.135618 5.623208 2.200304 11 12 13 14 15 11 C 0.000000 12 C 1.487394 0.000000 13 C 2.489961 1.368138 0.000000 14 C 2.892240 2.401326 1.423383 0.000000 15 H 1.126878 2.110854 3.007928 3.501165 0.000000 16 H 1.124017 2.154616 3.370454 3.823428 1.798417 17 H 2.178807 3.302817 3.823636 3.370501 2.898129 18 H 2.168156 3.259859 3.501004 3.007761 2.255515 19 H 2.200161 1.102357 2.155572 3.409820 2.586763 20 H 3.483573 2.157304 1.099721 2.180103 3.879697 21 H 3.990264 3.386063 2.180088 1.099735 4.546144 22 C 2.525060 2.736443 2.401557 1.368221 3.260236 23 H 3.507609 3.825751 3.410032 2.155632 4.213670 16 17 18 19 20 16 H 0.000000 17 H 2.289812 0.000000 18 H 2.898057 1.798379 0.000000 19 H 2.477474 4.167544 4.213339 0.000000 20 H 4.297409 4.916213 4.545936 2.512951 0.000000 21 H 4.916005 4.297426 3.879563 4.303872 2.489431 22 C 3.302765 2.154671 2.110911 3.825671 3.386260 23 H 4.167674 2.477760 2.586807 4.904497 4.304038 21 22 23 21 H 0.000000 22 C 2.157276 0.000000 23 H 2.512831 1.102355 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 -1.431975 -1.138391 -0.233814 2 6 0 -0.326007 -0.691352 -1.129349 3 6 0 -0.325234 0.690519 -1.129194 4 6 0 -1.430623 1.138832 -0.233665 5 8 0 -2.074317 0.000600 0.294502 6 1 0 0.113804 -1.368844 -1.863115 7 1 0 0.115487 1.367648 -1.862766 8 8 0 -1.880508 2.220847 0.103808 9 8 0 -1.883096 -2.219864 0.103780 10 6 0 0.973411 0.761190 1.437143 11 6 0 0.973509 -0.760176 1.438246 12 6 0 1.420597 -1.368520 0.156695 13 6 0 2.282197 -0.712645 -0.679531 14 6 0 2.282075 0.710738 -0.680509 15 1 0 1.677881 -1.126780 2.237818 16 1 0 -0.044455 -1.144185 1.720558 17 1 0 -0.044425 1.145627 1.719187 18 1 0 1.677963 1.128734 2.236159 19 1 0 1.246021 -2.452575 0.059032 20 1 0 2.842587 -1.246176 -1.461000 21 1 0 2.842349 1.243255 -1.462773 22 6 0 1.420375 1.367923 0.154721 23 1 0 1.246214 2.451921 0.055714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2097438 0.8764245 0.6739886 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 819.1060343928 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= 2.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000159 -0.000083 Ang= -0.02 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) = -605.579952181 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 0.044011075 0.037388596 0.022262970 2 6 0.004158998 0.000589812 -0.009022656 3 6 0.004101230 -0.000658899 -0.009183649 4 6 0.044060171 -0.037412084 0.022218358 5 8 -0.039368598 0.000018619 -0.021805261 6 1 0.016597343 -0.015667869 0.011186291 7 1 0.016743124 0.015675389 0.011114947 8 8 -0.032829944 0.031541259 -0.022920725 9 8 -0.032872328 -0.031505096 -0.022935770 10 6 0.014846023 -0.027284429 0.036917930 11 6 0.014969763 0.027197462 0.036844998 12 6 -0.007222276 0.020816700 -0.018622105 13 6 -0.014788578 -0.002147931 -0.000213349 14 6 -0.014863196 0.002082086 -0.000181850 15 1 0.016679925 -0.006522837 -0.018290380 16 1 -0.027589067 -0.005821918 -0.003824970 17 1 -0.027593579 0.005848619 -0.003806342 18 1 0.016696075 0.006514096 -0.018289920 19 1 -0.006696316 -0.018709221 0.001044802 20 1 0.012483958 -0.008040012 0.012496891 21 1 0.012474683 0.008025299 0.012512195 22 6 -0.007335628 -0.020645948 -0.018578249 23 1 -0.006662858 0.018718308 0.001075843 ------------------------------------------------------------------- Cartesian Forces: Max 0.044060171 RMS 0.020005526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046454509 RMS 0.009928059 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060234 RMS(Int)= 0.00015418 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431749 1.138414 -0.234039 2 6 0 0.325444 0.691509 -1.129262 3 6 0 0.325247 -0.690362 -1.129722 4 6 0 1.430992 -1.138809 -0.234737 5 8 0 2.074593 -0.000622 0.293605 6 1 0 -0.114835 1.369162 -1.862597 7 1 0 -0.115575 -1.367329 -1.863384 8 8 0 1.881167 -2.220856 0.102247 9 8 0 1.882841 2.219856 0.103696 10 6 0 -0.973367 -0.761211 1.437795 11 6 0 -0.972117 0.760155 1.438158 12 6 0 -1.419020 1.368445 0.156457 13 6 0 -2.281620 0.712855 -0.679055 14 6 0 -2.282854 -0.710528 -0.679409 15 1 0 -1.675934 1.127531 2.237865 16 1 0 0.046222 1.143567 1.719927 17 1 0 0.044312 -1.146245 1.719593 18 1 0 -1.677855 -1.127983 2.237221 19 1 0 -1.243674 2.452332 0.058311 20 1 0 -2.841931 1.246584 -1.460446 21 1 0 -2.843813 -1.242846 -1.461317 22 6 0 -1.421509 -1.367997 0.155869 23 1 0 -1.248194 -2.452162 0.057210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491662 0.000000 3 C 2.317545 1.381871 0.000000 4 C 2.277223 2.317860 1.491569 0.000000 5 O 1.410340 2.358626 2.358350 1.410261 0.000000 6 H 2.257735 1.091256 2.229891 3.365922 3.364388 7 H 3.365669 2.229854 1.091269 2.257561 3.364123 8 O 3.405842 3.524026 2.506202 1.219443 2.236844 9 O 1.219452 2.506294 3.523746 3.405779 2.236818 10 C 3.491159 3.222900 2.878118 2.953114 3.343310 11 C 2.952608 2.877503 3.221981 3.489925 3.342338 12 C 2.886570 2.270345 2.989215 3.816009 3.754794 13 C 3.764074 2.645738 2.994641 4.172477 4.520145 14 C 4.173154 2.995212 2.646767 3.764812 4.520848 15 H 3.970910 3.941215 4.318576 4.571985 4.372565 16 H 2.395349 2.898309 3.400242 3.308706 2.730906 17 H 3.310790 3.401816 2.899199 2.396318 2.732752 18 H 4.573109 4.319371 3.942111 3.971854 4.373723 19 H 2.994952 2.640636 3.708026 4.487317 4.133188 20 H 4.447484 3.232655 3.727217 5.044832 5.366975 21 H 5.045497 3.727759 3.233904 4.448514 5.367829 22 C 3.817749 2.990815 2.272243 2.888228 3.756516 23 H 4.489895 3.710354 2.643571 2.998027 4.136042 6 7 8 9 10 6 H 0.000000 7 H 2.736492 0.000000 8 O 4.553336 2.929025 0.000000 9 O 2.929282 4.553127 4.440712 0.000000 10 C 4.020964 3.464241 3.473128 4.338721 0.000000 11 C 3.464218 4.019954 4.337317 3.473082 1.521366 12 C 2.403638 3.641866 4.876193 3.410274 2.525048 13 C 2.554696 3.228243 5.152271 4.497387 2.892309 14 C 3.228831 2.555442 4.497905 5.153000 2.489955 15 H 4.394224 5.047701 5.331560 4.291005 2.168192 16 H 3.593231 4.378458 4.159718 2.672783 2.178839 17 H 4.380033 3.593350 2.672945 4.161964 1.123980 18 H 5.048492 4.394652 4.291751 5.332777 1.126902 19 H 2.477382 4.422141 5.621855 3.135474 3.507549 20 H 2.759312 3.798410 6.064058 5.071219 3.990309 21 H 3.798807 2.760514 5.072147 6.064720 3.483588 22 C 3.643301 2.404755 3.411438 4.877923 1.487398 23 H 4.424102 2.479591 3.138221 5.624348 2.200196 11 12 13 14 15 11 C 0.000000 12 C 1.487446 0.000000 13 C 2.489905 1.368195 0.000000 14 C 2.892236 2.401460 1.423383 0.000000 15 H 1.126878 2.110996 3.007862 3.501042 0.000000 16 H 1.124017 2.154517 3.370382 3.823490 1.798427 17 H 2.178691 3.302787 3.823575 3.370573 2.897915 18 H 2.168325 3.260173 3.501126 3.007827 2.255515 19 H 2.200269 1.102357 2.155649 3.409957 2.586968 20 H 3.483492 2.157290 1.099721 2.180108 3.879590 21 H 3.990264 3.386158 2.180082 1.099735 4.546050 22 C 2.524925 2.736443 2.401424 1.368164 3.259923 23 H 3.507452 3.825712 3.409896 2.155556 4.213362 16 17 18 19 20 16 H 0.000000 17 H 2.289813 0.000000 18 H 2.898271 1.798369 0.000000 19 H 2.477432 4.167556 4.213647 0.000000 20 H 4.297302 4.916165 4.546029 2.512941 0.000000 21 H 4.916053 4.297532 3.879669 4.303958 2.489431 22 C 3.302796 2.154770 2.110769 3.825711 3.386164 23 H 4.167662 2.477803 2.586601 4.904497 4.303952 21 22 23 21 H 0.000000 22 C 2.157291 0.000000 23 H 2.512841 1.102355 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 -1.431954 -1.138008 -0.233447 2 6 0 -0.325887 -0.691327 -1.129075 3 6 0 -0.325354 0.690544 -1.129468 4 6 0 -1.430645 1.139215 -0.234032 5 8 0 -2.074317 0.001157 0.294502 6 1 0 0.113944 -1.369050 -1.862615 7 1 0 0.115347 1.367441 -1.863266 8 8 0 -1.880428 2.221354 0.103179 9 8 0 -1.883177 -2.219357 0.104409 10 6 0 0.974269 0.760951 1.437551 11 6 0 0.972651 -0.760415 1.437839 12 6 0 1.418910 -1.368749 0.155935 13 6 0 2.281346 -0.713326 -0.679878 14 6 0 2.282925 0.710056 -0.680162 15 1 0 1.676688 -1.128001 2.237255 16 1 0 -0.045672 -1.143593 1.719983 17 1 0 -0.043207 1.146218 1.719762 18 1 0 1.679155 1.127513 2.236722 19 1 0 1.243264 -2.452589 0.057803 20 1 0 2.841225 -1.247153 -1.461512 21 1 0 2.843710 1.242277 -1.462260 22 6 0 1.422062 1.367692 0.155482 23 1 0 1.248972 2.451904 0.056944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2097439 0.8764244 0.6739885 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 819.1060177775 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= 2.69D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000166 Ang= 0.02 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) = -605.579952333 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 0.044098734 0.037401918 0.022290829 2 6 0.004164461 0.000546104 -0.009060237 3 6 0.004095747 -0.000702962 -0.009146087 4 6 0.043972449 -0.037398783 0.022190571 5 8 -0.039368546 0.000069560 -0.021805261 6 1 0.016682864 -0.015678805 0.011131402 7 1 0.016657450 0.015664482 0.011169958 8 8 -0.032822986 0.031536369 -0.022902072 9 8 -0.032879343 -0.031509971 -0.022954390 10 6 0.014865725 -0.027241141 0.036876287 11 6 0.014950175 0.027240674 0.036886572 12 6 -0.007289711 0.020741005 -0.018573215 13 6 -0.014869876 -0.002087634 -0.000180233 14 6 -0.014781777 0.002142326 -0.000214939 15 1 0.016678922 -0.006509563 -0.018302687 16 1 -0.027607253 -0.005840135 -0.003790191 17 1 -0.027575358 0.005830417 -0.003841154 18 1 0.016697094 0.006527354 -0.018277603 19 1 -0.006720576 -0.018703216 0.001073734 20 1 0.012480493 -0.008047992 0.012486197 21 1 0.012478123 0.008017314 0.012522879 22 6 -0.007268174 -0.020721588 -0.018627329 23 1 -0.006638638 0.018724266 0.001046971 ------------------------------------------------------------------- Cartesian Forces: Max 0.044098734 RMS 0.020005514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046463717 RMS 0.009928047 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 -- first step. ITU= 0 Eigenvalues --- -0.03272 0.00741 0.00819 0.00983 0.00991 Eigenvalues --- 0.01238 0.01856 0.02174 0.02291 0.02384 Eigenvalues --- 0.02830 0.03238 0.03560 0.03735 0.03748 Eigenvalues --- 0.04388 0.04778 0.05045 0.05191 0.05403 Eigenvalues --- 0.07487 0.07688 0.07831 0.07900 0.08551 Eigenvalues --- 0.08760 0.08975 0.09152 0.10139 0.11019 Eigenvalues --- 0.12098 0.13278 0.13386 0.14989 0.15743 Eigenvalues --- 0.15792 0.20342 0.22215 0.24997 0.25014 Eigenvalues --- 0.27176 0.30812 0.30874 0.30877 0.31165 Eigenvalues --- 0.31174 0.31415 0.32328 0.33201 0.33423 Eigenvalues --- 0.33423 0.33712 0.33713 0.34667 0.34669 Eigenvalues --- 0.35011 0.39674 0.42770 0.44661 0.45348 Eigenvalues --- 0.51620 0.95628 0.95632 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D73 D54 1 0.57420 0.52305 -0.15662 0.15359 0.14944 D63 D10 D12 D69 D66 1 -0.14770 -0.14518 0.14469 -0.13553 -0.13398 RFO step: Lambda0=2.992592596D-03 Lambda=-4.30079596D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.03505560 RMS(Int)= 0.00104256 Iteration 2 RMS(Cart)= 0.00110691 RMS(Int)= 0.00043298 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00043298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81881 -0.01387 0.00000 -0.03286 -0.03280 2.78601 R2 2.66515 -0.00671 0.00000 -0.01116 -0.01131 2.65384 R3 2.30443 -0.04645 0.00000 -0.03921 -0.03921 2.26522 R4 2.61153 -0.01290 0.00000 -0.01285 -0.01302 2.59851 R5 2.06217 -0.02395 0.00000 -0.05252 -0.05252 2.00966 R6 4.28968 0.01611 0.00000 -0.07251 -0.07261 4.21706 R7 2.81867 -0.01387 0.00000 -0.03337 -0.03331 2.78536 R8 2.06220 -0.02396 0.00000 -0.05248 -0.05248 2.00972 R9 4.28968 0.01614 0.00000 -0.04745 -0.04757 4.24211 R10 2.66503 -0.00668 0.00000 -0.01077 -0.01093 2.65410 R11 2.30441 -0.04642 0.00000 -0.03915 -0.03915 2.26526 R12 2.87489 0.01452 0.00000 0.04395 0.04392 2.91881 R13 2.12402 -0.02795 0.00000 -0.06840 -0.06840 2.05562 R14 2.12954 -0.02553 0.00000 -0.06146 -0.06146 2.06807 R15 2.81079 0.01382 0.00000 0.03617 0.03614 2.84693 R16 2.81078 0.01381 0.00000 0.03676 0.03678 2.84756 R17 2.12949 -0.02552 0.00000 -0.06148 -0.06148 2.06801 R18 2.12408 -0.02796 0.00000 -0.06860 -0.06860 2.05548 R19 2.58541 -0.00664 0.00000 -0.00303 -0.00281 2.58261 R20 2.08315 -0.01955 0.00000 -0.04392 -0.04392 2.03923 R21 2.68970 -0.01193 0.00000 -0.03870 -0.03832 2.65139 R22 2.07817 -0.01914 0.00000 -0.04285 -0.04285 2.03532 R23 2.07820 -0.01915 0.00000 -0.04293 -0.04293 2.03527 R24 2.58546 -0.00666 0.00000 -0.00353 -0.00338 2.58208 R25 2.08315 -0.01955 0.00000 -0.04390 -0.04390 2.03925 A1 1.89716 -0.01392 0.00000 -0.03994 -0.04054 1.85662 A2 2.35501 -0.01705 0.00000 -0.04911 -0.04923 2.30578 A3 2.03087 0.03101 0.00000 0.08977 0.08958 2.12045 A4 1.87544 0.00637 0.00000 0.01633 0.01605 1.89149 A5 2.11353 -0.00216 0.00000 -0.01869 -0.01946 2.09408 A6 1.71196 -0.00357 0.00000 0.00236 0.00257 1.71453 A7 2.24043 -0.00493 0.00000 -0.01813 -0.01897 2.22145 A8 1.87339 0.00028 0.00000 0.00420 0.00395 1.87734 A9 1.45607 0.00394 0.00000 0.04441 0.04495 1.50102 A10 1.87576 0.00634 0.00000 0.01647 0.01624 1.89200 A11 2.24036 -0.00492 0.00000 -0.01777 -0.01852 2.22183 A12 1.87404 0.00022 0.00000 0.00012 -0.00014 1.87390 A13 2.11342 -0.00214 0.00000 -0.01820 -0.01895 2.09447 A14 1.71188 -0.00355 0.00000 0.00299 0.00322 1.71511 A15 1.45516 0.00398 0.00000 0.04522 0.04574 1.50089 A16 1.89706 -0.01391 0.00000 -0.03989 -0.04049 1.85656 A17 2.35499 -0.01705 0.00000 -0.04882 -0.04894 2.30605 A18 2.03099 0.03099 0.00000 0.08944 0.08925 2.12024 A19 1.87933 0.01510 0.00000 0.04652 0.04584 1.92518 A20 1.91964 0.00363 0.00000 0.01898 0.01936 1.93900 A21 1.90260 0.00236 0.00000 0.01197 0.01161 1.91421 A22 1.99152 -0.00527 0.00000 -0.02051 -0.02066 1.97085 A23 1.85113 -0.00253 0.00000 -0.01657 -0.01667 1.83446 A24 1.92735 0.00164 0.00000 0.00893 0.00911 1.93646 A25 1.86538 0.00023 0.00000 -0.00338 -0.00328 1.86211 A26 1.99151 -0.00527 0.00000 -0.02029 -0.02040 1.97111 A27 1.90267 0.00236 0.00000 0.01134 0.01094 1.91361 A28 1.91965 0.00362 0.00000 0.01935 0.01973 1.93938 A29 1.86552 0.00022 0.00000 -0.00339 -0.00327 1.86226 A30 1.92711 0.00166 0.00000 0.00917 0.00929 1.93640 A31 1.85119 -0.00253 0.00000 -0.01682 -0.01691 1.83428 A32 1.70611 -0.00004 0.00000 0.01746 0.01792 1.72403 A33 1.56626 0.00300 0.00000 0.04470 0.04480 1.61106 A34 1.69203 0.00028 0.00000 0.00611 0.00613 1.69816 A35 2.11744 0.00010 0.00000 -0.01156 -0.01305 2.10439 A36 2.01634 -0.00073 0.00000 0.00200 0.00135 2.01769 A37 2.11414 -0.00031 0.00000 -0.01025 -0.01096 2.10319 A38 2.07120 0.00377 0.00000 0.00254 0.00190 2.07310 A39 2.12074 -0.00377 0.00000 -0.01140 -0.01133 2.10941 A40 2.07684 -0.00048 0.00000 0.00327 0.00323 2.08007 A41 2.07679 -0.00048 0.00000 0.00319 0.00317 2.07996 A42 2.07130 0.00377 0.00000 0.00227 0.00154 2.07284 A43 2.12065 -0.00377 0.00000 -0.01120 -0.01110 2.10956 A44 1.70574 -0.00002 0.00000 0.01384 0.01437 1.72011 A45 1.56623 0.00301 0.00000 0.04106 0.04107 1.60729 A46 1.69264 0.00026 0.00000 0.00983 0.00983 1.70247 A47 2.11739 0.00011 0.00000 -0.01075 -0.01211 2.10528 A48 2.01639 -0.00074 0.00000 0.00208 0.00150 2.01789 A49 2.11408 -0.00031 0.00000 -0.01009 -0.01073 2.10335 D1 -0.00443 -0.00203 0.00000 -0.03982 -0.03953 -0.04396 D2 -2.82687 0.00087 0.00000 0.02152 0.02181 -2.80506 D3 1.93485 -0.00138 0.00000 -0.02988 -0.02970 1.90516 D4 3.11695 0.00046 0.00000 0.00962 0.00912 3.12607 D5 0.29451 0.00336 0.00000 0.07097 0.07046 0.36497 D6 -1.22695 0.00111 0.00000 0.01957 0.01896 -1.20800 D7 0.00705 0.00333 0.00000 0.06328 0.06456 0.07162 D8 -3.11857 0.00189 0.00000 0.02571 0.02385 -3.09472 D9 0.00010 0.00000 0.00000 0.00122 0.00124 0.00134 D10 -2.79213 0.00226 0.00000 0.06478 0.06464 -2.72749 D11 1.82664 -0.00132 0.00000 0.01130 0.01148 1.83812 D12 2.79193 -0.00225 0.00000 -0.06537 -0.06519 2.72674 D13 -0.00030 0.00001 0.00000 -0.00181 -0.00179 -0.00209 D14 -1.66471 -0.00357 0.00000 -0.05530 -0.05495 -1.71967 D15 -1.82613 0.00132 0.00000 -0.00975 -0.00992 -1.83605 D16 1.66482 0.00357 0.00000 0.05381 0.05348 1.71830 D17 0.00041 -0.00001 0.00000 0.00032 0.00031 0.00073 D18 -0.86470 0.00013 0.00000 -0.00484 -0.00459 -0.86929 D19 -2.98705 -0.00045 0.00000 -0.00155 -0.00142 -2.98846 D20 1.17816 -0.00057 0.00000 0.00214 0.00206 1.18022 D21 1.07624 0.00571 0.00000 0.01491 0.01495 1.09119 D22 -1.04610 0.00514 0.00000 0.01819 0.01812 -1.02799 D23 3.11910 0.00501 0.00000 0.02189 0.02159 3.14070 D24 -2.96923 0.00176 0.00000 0.00988 0.01010 -2.95913 D25 1.19161 0.00118 0.00000 0.01316 0.01327 1.20489 D26 -0.92636 0.00105 0.00000 0.01685 0.01675 -0.90962 D27 0.00426 0.00203 0.00000 0.03777 0.03751 0.04176 D28 -3.11694 -0.00048 0.00000 -0.01166 -0.01117 -3.12811 D29 2.82707 -0.00087 0.00000 -0.02083 -0.02107 2.80600 D30 -0.29413 -0.00339 0.00000 -0.07027 -0.06975 -0.36388 D31 -1.93579 0.00144 0.00000 0.03196 0.03180 -1.90398 D32 1.22620 -0.00107 0.00000 -0.01748 -0.01688 1.20933 D33 -1.07696 -0.00570 0.00000 -0.01502 -0.01499 -1.09196 D34 1.04530 -0.00512 0.00000 -0.01841 -0.01848 1.02682 D35 -3.11994 -0.00498 0.00000 -0.02214 -0.02188 3.14137 D36 0.86447 -0.00016 0.00000 0.00400 0.00385 0.86832 D37 2.98674 0.00042 0.00000 0.00062 0.00036 2.98710 D38 -1.17850 0.00055 0.00000 -0.00311 -0.00305 -1.18154 D39 2.96880 -0.00176 0.00000 -0.01018 -0.01026 2.95854 D40 -1.19212 -0.00118 0.00000 -0.01357 -0.01375 -1.20587 D41 0.92582 -0.00105 0.00000 -0.01730 -0.01715 0.90867 D42 -0.00699 -0.00334 0.00000 -0.06253 -0.06383 -0.07082 D43 3.11849 -0.00187 0.00000 -0.02497 -0.02312 3.09537 D44 2.17680 0.00112 0.00000 0.01111 0.01124 2.18804 D45 -2.02260 -0.00034 0.00000 0.00168 0.00156 -2.02104 D46 0.00025 -0.00001 0.00000 -0.00122 -0.00123 -0.00098 D47 -2.08365 0.00145 0.00000 0.00865 0.00892 -2.07473 D48 0.00014 0.00000 0.00000 -0.00077 -0.00077 -0.00062 D49 2.02300 0.00033 0.00000 -0.00368 -0.00356 2.01944 D50 -0.00008 0.00001 0.00000 -0.00045 -0.00049 -0.00057 D51 2.08371 -0.00145 0.00000 -0.00987 -0.01017 2.07354 D52 -2.17662 -0.00112 0.00000 -0.01278 -0.01297 -2.18959 D53 1.16942 0.00150 0.00000 -0.00694 -0.00663 1.16279 D54 -0.47867 -0.00207 0.00000 -0.06221 -0.06165 -0.54032 D55 2.94237 0.00161 0.00000 0.01182 0.01239 2.95476 D56 -1.00334 -0.00065 0.00000 -0.02380 -0.02384 -1.02719 D57 -2.65143 -0.00422 0.00000 -0.07907 -0.07887 -2.73030 D58 0.76961 -0.00054 0.00000 -0.00504 -0.00483 0.76478 D59 -3.00930 0.00138 0.00000 -0.00689 -0.00692 -3.01622 D60 1.62580 -0.00219 0.00000 -0.06216 -0.06195 1.56385 D61 -1.23635 0.00149 0.00000 0.01186 0.01209 -1.22426 D62 -1.16951 -0.00150 0.00000 0.00125 0.00092 -1.16859 D63 0.47885 0.00205 0.00000 0.06292 0.06235 0.54120 D64 -2.94195 -0.00162 0.00000 -0.01514 -0.01570 -2.95765 D65 3.00903 -0.00137 0.00000 0.00189 0.00189 3.01091 D66 -1.62580 0.00218 0.00000 0.06356 0.06331 -1.56249 D67 1.23659 -0.00150 0.00000 -0.01451 -0.01474 1.22185 D68 1.00305 0.00065 0.00000 0.01896 0.01899 1.02204 D69 2.65141 0.00421 0.00000 0.08064 0.08041 2.73182 D70 -0.76939 0.00053 0.00000 0.00257 0.00236 -0.76703 D71 1.22669 -0.00276 0.00000 -0.02502 -0.02524 1.20145 D72 -1.73142 0.00030 0.00000 0.00983 0.00980 -1.72162 D73 -0.49989 -0.00458 0.00000 -0.07195 -0.07206 -0.57196 D74 2.82519 -0.00151 0.00000 -0.03710 -0.03702 2.78816 D75 2.93648 -0.00063 0.00000 0.00855 0.00789 2.94437 D76 -0.02162 0.00243 0.00000 0.04341 0.04293 0.02130 D77 -2.96257 0.00335 0.00000 0.03702 0.03748 -2.92509 D78 0.00004 0.00000 0.00000 0.00059 0.00060 0.00064 D79 0.00022 -0.00001 0.00000 0.00148 0.00149 0.00171 D80 2.96283 -0.00335 0.00000 -0.03494 -0.03539 2.92744 D81 -1.22635 0.00275 0.00000 0.03058 0.03075 -1.19561 D82 0.49977 0.00459 0.00000 0.07111 0.07126 0.57104 D83 -2.93683 0.00064 0.00000 -0.00514 -0.00448 -2.94131 D84 1.73157 -0.00031 0.00000 -0.00522 -0.00523 1.72634 D85 -2.82549 0.00153 0.00000 0.03531 0.03529 -2.79021 D86 0.02108 -0.00242 0.00000 -0.04093 -0.04046 -0.01937 Item Value Threshold Converged? Maximum Force 0.046448 0.000450 NO RMS Force 0.009930 0.000300 NO Maximum Displacement 0.137102 0.001800 NO RMS Displacement 0.034892 0.001200 NO Predicted change in Energy=-2.209752D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427174 1.154115 -0.236932 2 6 0 0.337740 0.689178 -1.114716 3 6 0 0.339822 -0.685890 -1.116983 4 6 0 1.429051 -1.151024 -0.239623 5 8 0 2.015193 0.001468 0.308818 6 1 0 -0.051827 1.333978 -1.865334 7 1 0 -0.049262 -1.329736 -1.868719 8 8 0 1.813618 -2.248278 0.052066 9 8 0 1.810152 2.251405 0.056607 10 6 0 -0.960960 -0.773905 1.455033 11 6 0 -0.956299 0.770655 1.453538 12 6 0 -1.386493 1.357911 0.134180 13 6 0 -2.286143 0.701968 -0.658359 14 6 0 -2.290448 -0.701079 -0.657066 15 1 0 -1.658442 1.141360 2.206638 16 1 0 0.013715 1.159914 1.754650 17 1 0 0.007191 -1.168076 1.756018 18 1 0 -1.664728 -1.139533 2.209146 19 1 0 -1.231770 2.420167 0.023915 20 1 0 -2.840309 1.228074 -1.417397 21 1 0 -2.846555 -1.225063 -1.416110 22 6 0 -1.395397 -1.360623 0.137208 23 1 0 -1.244752 -2.423523 0.027404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474293 0.000000 3 C 2.311372 1.375071 0.000000 4 C 2.305141 2.311513 1.473950 0.000000 5 O 1.404351 2.305047 2.304828 1.404488 0.000000 6 H 2.207145 1.063464 2.189358 3.318309 3.282543 7 H 3.318450 2.189590 1.063500 2.207103 3.282643 8 O 3.436442 3.488301 2.445364 1.198724 2.273304 9 O 1.198701 2.445517 3.488106 3.436498 2.273295 10 C 3.504738 3.229682 2.883582 2.954019 3.282148 11 C 2.947147 2.876996 3.226303 3.499934 3.275942 12 C 2.845344 2.231575 2.953421 3.789693 3.666320 13 C 3.764408 2.663304 3.005359 4.172720 4.464036 14 C 4.175999 3.008260 2.670220 3.769798 4.468225 15 H 3.936016 3.901359 4.286998 4.557612 4.289133 16 H 2.442191 2.925722 3.429229 3.364630 2.727332 17 H 3.373540 3.435080 2.932112 2.450420 2.737571 18 H 4.561138 4.289770 3.909878 3.945639 4.295922 19 H 2.956505 2.599263 3.663215 4.461259 4.058823 20 H 4.428361 3.237594 3.723807 5.027394 5.297195 21 H 5.031472 3.727585 3.245487 4.435134 5.302485 22 C 3.798789 2.961885 2.244827 2.857174 3.676529 23 H 4.473092 3.673911 2.615313 2.973176 4.072715 6 7 8 9 10 6 H 0.000000 7 H 2.663718 0.000000 8 O 4.470891 2.829038 0.000000 9 O 2.828869 4.470892 4.499687 0.000000 10 C 4.036649 3.491056 3.440985 4.334416 0.000000 11 C 3.485730 4.033826 4.330187 3.434718 1.544568 12 C 2.404155 3.608773 4.822039 3.320074 2.543693 13 C 2.616944 3.255216 5.100657 4.437518 2.898403 14 C 3.257728 2.624162 4.442977 5.103078 2.496758 15 H 4.381697 5.030339 5.309145 4.229181 2.172471 16 H 3.624759 4.396718 4.213575 2.702200 2.186188 17 H 4.402039 3.628779 2.708038 4.222738 1.087786 18 H 5.032007 4.390318 4.240425 5.310996 1.094377 19 H 2.478171 4.363733 5.574008 3.046775 3.510490 20 H 2.826215 3.812614 5.991943 4.984644 3.973755 21 H 3.815888 2.835605 4.991966 5.994969 3.464459 22 C 3.616108 2.415942 3.330609 4.829989 1.506531 23 H 4.373138 2.494163 3.063486 5.584643 2.199977 11 12 13 14 15 11 C 0.000000 12 C 1.506865 0.000000 13 C 2.496660 1.366656 0.000000 14 C 2.898379 2.383829 1.403054 0.000000 15 H 1.094343 2.101412 2.965684 3.463353 0.000000 16 H 1.087713 2.150746 3.364770 3.819533 1.732266 17 H 2.185975 3.309581 3.819118 3.364551 2.882860 18 H 2.172932 3.258854 3.464083 2.966300 2.280903 19 H 2.200136 1.079114 2.128241 3.365518 2.565478 20 H 3.464245 2.130218 1.077045 2.145246 3.812868 21 H 3.973769 3.347676 2.145157 1.077016 4.487302 22 C 2.543202 2.718551 2.383409 1.366377 3.257553 23 H 3.509962 3.785595 3.365035 2.128096 4.198641 16 17 18 19 20 16 H 0.000000 17 H 2.328000 0.000000 18 H 2.882914 1.732470 0.000000 19 H 2.476877 4.172613 4.199305 0.000000 20 H 4.267549 4.890844 4.487691 2.466954 0.000000 21 H 4.891112 4.267260 3.813989 4.238975 2.453146 22 C 3.309807 2.150552 2.101035 3.786025 3.347525 23 H 4.172306 2.476209 2.566127 4.843709 4.238798 21 22 23 21 H 0.000000 22 C 2.130031 0.000000 23 H 2.466944 1.079123 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 -1.443095 -1.149594 -0.214207 2 6 0 -0.364179 -0.687855 -1.106551 3 6 0 -0.362377 0.687213 -1.108987 4 6 0 -1.438446 1.155541 -0.217204 5 8 0 -2.020478 0.004781 0.339192 6 1 0 0.013477 -1.333842 -1.862218 7 1 0 0.018449 1.329869 -1.865953 8 8 0 -1.815952 2.253917 0.079443 9 8 0 -1.825234 -2.245758 0.084586 10 6 0 0.972934 0.771795 1.445389 11 6 0 0.963857 -0.772745 1.444179 12 6 0 1.374693 -1.361364 0.119270 13 6 0 2.265526 -0.708070 -0.685325 14 6 0 2.273841 0.694959 -0.684292 15 1 0 1.674951 -1.145369 2.187874 16 1 0 -0.003147 -1.159208 1.758293 17 1 0 0.010022 1.168754 1.759238 18 1 0 1.687764 1.135498 2.189969 19 1 0 1.215486 -2.423187 0.011237 20 1 0 2.807990 -1.235833 -1.451631 21 1 0 2.821236 1.217277 -1.450782 22 6 0 1.391375 1.357134 0.121787 23 1 0 1.242301 2.420447 0.013854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2008266 0.8995525 0.6831681 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 823.9455459883 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= 2.68D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000196 -0.004315 0.001054 Ang= 0.51 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) = -605.600432209 A.U. after 15 cycles NFock= 15 Conv=0.31D-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 0.011593170 0.004257922 0.008900671 2 6 -0.002664708 0.000869964 -0.004235026 3 6 -0.002497716 -0.001193628 -0.004007713 4 6 0.011119302 -0.004373565 0.008732739 5 8 -0.005298309 0.000196284 -0.001864532 6 1 0.005194995 -0.002238438 -0.002564708 7 1 0.004850498 0.002217039 -0.002291768 8 8 -0.006315397 0.012145639 -0.005421540 9 8 -0.006396727 -0.012165328 -0.005522965 10 6 0.004092687 -0.008091995 0.011775838 11 6 0.003906688 0.008162089 0.011923698 12 6 0.001941419 0.007474765 -0.004032913 13 6 -0.009296180 -0.005158758 0.001480329 14 6 -0.008740905 0.005339475 0.001217938 15 1 0.002174775 -0.003361202 -0.004976713 16 1 -0.004674529 -0.001458068 -0.001899282 17 1 -0.004638567 0.001399923 -0.001982619 18 1 0.002204100 0.003391789 -0.004940746 19 1 -0.002527456 -0.003275116 0.000394830 20 1 0.003110787 -0.000692218 0.001676984 21 1 0.003061724 0.000657124 0.001720878 22 6 0.002219293 -0.007442044 -0.004366219 23 1 -0.002418944 0.003338350 0.000282838 ------------------------------------------------------------------- Cartesian Forces: Max 0.012165328 RMS 0.005462474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014532324 RMS 0.002583980 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 --- -0.03926 0.00761 0.00828 0.01012 0.01098 Eigenvalues --- 0.01386 0.01888 0.02180 0.02356 0.02396 Eigenvalues --- 0.02854 0.03304 0.03658 0.03788 0.03824 Eigenvalues --- 0.04178 0.04827 0.05088 0.05187 0.05445 Eigenvalues --- 0.07338 0.07436 0.07618 0.07676 0.08393 Eigenvalues --- 0.08645 0.08899 0.09297 0.10101 0.11009 Eigenvalues --- 0.11866 0.13008 0.13173 0.14748 0.15653 Eigenvalues --- 0.15698 0.20226 0.22951 0.25006 0.25841 Eigenvalues --- 0.27661 0.30730 0.30840 0.30875 0.31166 Eigenvalues --- 0.31285 0.31462 0.32392 0.33225 0.33423 Eigenvalues --- 0.33465 0.33713 0.33792 0.34668 0.34893 Eigenvalues --- 0.36289 0.39501 0.42836 0.44632 0.45173 Eigenvalues --- 0.51855 0.95304 0.95629 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D73 D10 1 0.55045 0.51138 -0.15982 0.15723 -0.15309 D12 D54 D63 D66 D60 1 0.15302 0.15065 -0.14891 -0.14868 0.14787 RFO step: Lambda0=1.899840236D-05 Lambda=-6.01047895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03129357 RMS(Int)= 0.00070011 Iteration 2 RMS(Cart)= 0.00070203 RMS(Int)= 0.00017432 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00017432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78601 0.00181 0.00000 0.01328 0.01331 2.79932 R2 2.65384 -0.00428 0.00000 -0.01833 -0.01842 2.63542 R3 2.26522 -0.01453 0.00000 -0.01779 -0.01779 2.24743 R4 2.59851 -0.00423 0.00000 -0.01670 -0.01646 2.58205 R5 2.00966 -0.00145 0.00000 -0.00219 -0.00219 2.00746 R6 4.21706 0.00686 0.00000 0.06866 0.06870 4.28577 R7 2.78536 0.00165 0.00000 0.01232 0.01236 2.79772 R8 2.00972 -0.00150 0.00000 -0.00231 -0.00231 2.00742 R9 4.24211 0.00611 0.00000 0.06882 0.06886 4.31097 R10 2.65410 -0.00401 0.00000 -0.01731 -0.01739 2.63670 R11 2.26526 -0.01446 0.00000 -0.01767 -0.01767 2.24759 R12 2.91881 0.00291 0.00000 0.02479 0.02458 2.94339 R13 2.05562 -0.00518 0.00000 -0.01595 -0.01595 2.03966 R14 2.06807 -0.00596 0.00000 -0.02119 -0.02119 2.04688 R15 2.84693 0.00460 0.00000 0.01840 0.01831 2.86524 R16 2.84756 0.00463 0.00000 0.01880 0.01872 2.86628 R17 2.06801 -0.00596 0.00000 -0.02122 -0.02122 2.04678 R18 2.05548 -0.00522 0.00000 -0.01621 -0.01621 2.03927 R19 2.58261 0.00360 0.00000 -0.00119 -0.00115 2.58145 R20 2.03923 -0.00363 0.00000 -0.01146 -0.01146 2.02777 R21 2.65139 -0.00291 0.00000 -0.00225 -0.00216 2.64922 R22 2.03532 -0.00312 0.00000 -0.00927 -0.00927 2.02605 R23 2.03527 -0.00311 0.00000 -0.00929 -0.00929 2.02598 R24 2.58208 0.00355 0.00000 -0.00139 -0.00135 2.58073 R25 2.03925 -0.00365 0.00000 -0.01155 -0.01155 2.02769 A1 1.85662 0.00119 0.00000 0.01480 0.01454 1.87116 A2 2.30578 -0.00383 0.00000 -0.02040 -0.02031 2.28547 A3 2.12045 0.00264 0.00000 0.00523 0.00531 2.12576 A4 1.89149 -0.00088 0.00000 -0.00873 -0.00890 1.88259 A5 2.09408 0.00154 0.00000 0.00271 0.00277 2.09685 A6 1.71453 -0.00112 0.00000 -0.02194 -0.02195 1.69258 A7 2.22145 -0.00144 0.00000 -0.00790 -0.00852 2.21294 A8 1.87734 0.00036 0.00000 -0.00028 -0.00042 1.87691 A9 1.50102 0.00257 0.00000 0.05094 0.05105 1.55207 A10 1.89200 -0.00091 0.00000 -0.00845 -0.00859 1.88341 A11 2.22183 -0.00142 0.00000 -0.00712 -0.00758 2.21426 A12 1.87390 0.00052 0.00000 -0.00115 -0.00132 1.87257 A13 2.09447 0.00160 0.00000 0.00459 0.00471 2.09918 A14 1.71511 -0.00118 0.00000 -0.02252 -0.02251 1.69260 A15 1.50089 0.00237 0.00000 0.04602 0.04612 1.54702 A16 1.85656 0.00120 0.00000 0.01489 0.01465 1.87121 A17 2.30605 -0.00372 0.00000 -0.01960 -0.01951 2.28654 A18 2.12024 0.00251 0.00000 0.00441 0.00449 2.12473 A19 1.92518 -0.00070 0.00000 -0.01634 -0.01679 1.90839 A20 1.93900 0.00058 0.00000 0.01194 0.01201 1.95102 A21 1.91421 -0.00042 0.00000 -0.01649 -0.01664 1.89757 A22 1.97085 -0.00059 0.00000 -0.00362 -0.00376 1.96709 A23 1.83446 0.00059 0.00000 0.01740 0.01748 1.85194 A24 1.93646 -0.00008 0.00000 0.00102 0.00103 1.93749 A25 1.86211 -0.00004 0.00000 -0.01013 -0.01031 1.85180 A26 1.97111 -0.00068 0.00000 -0.00420 -0.00432 1.96679 A27 1.91361 -0.00030 0.00000 -0.01514 -0.01531 1.89830 A28 1.93938 0.00050 0.00000 0.01063 0.01071 1.95008 A29 1.86226 -0.00006 0.00000 -0.01036 -0.01052 1.85173 A30 1.93640 0.00003 0.00000 0.00222 0.00223 1.93863 A31 1.83428 0.00056 0.00000 0.01705 0.01712 1.85141 A32 1.72403 -0.00163 0.00000 -0.01513 -0.01492 1.70911 A33 1.61106 0.00241 0.00000 0.03649 0.03631 1.64736 A34 1.69816 0.00080 0.00000 0.01019 0.01040 1.70856 A35 2.10439 -0.00068 0.00000 -0.01297 -0.01288 2.09151 A36 2.01769 -0.00025 0.00000 0.00820 0.00797 2.02566 A37 2.10319 0.00034 0.00000 -0.00716 -0.00764 2.09554 A38 2.07310 0.00054 0.00000 0.00430 0.00401 2.07710 A39 2.10941 -0.00150 0.00000 -0.01479 -0.01493 2.09448 A40 2.08007 0.00066 0.00000 0.00322 0.00295 2.08302 A41 2.07996 0.00064 0.00000 0.00319 0.00299 2.08295 A42 2.07284 0.00064 0.00000 0.00553 0.00530 2.07814 A43 2.10956 -0.00156 0.00000 -0.01499 -0.01508 2.09448 A44 1.72011 -0.00155 0.00000 -0.01666 -0.01645 1.70365 A45 1.60729 0.00248 0.00000 0.03590 0.03570 1.64300 A46 1.70247 0.00062 0.00000 0.00857 0.00878 1.71125 A47 2.10528 -0.00074 0.00000 -0.01238 -0.01225 2.09303 A48 2.01789 -0.00022 0.00000 0.00865 0.00845 2.02634 A49 2.10335 0.00038 0.00000 -0.00677 -0.00718 2.09617 D1 -0.04396 -0.00073 0.00000 -0.03084 -0.03108 -0.07504 D2 -2.80506 0.00152 0.00000 0.00424 0.00429 -2.80077 D3 1.90516 -0.00105 0.00000 -0.04277 -0.04281 1.86235 D4 3.12607 -0.00058 0.00000 -0.01572 -0.01596 3.11011 D5 0.36497 0.00166 0.00000 0.01936 0.01940 0.38437 D6 -1.20800 -0.00091 0.00000 -0.02764 -0.02769 -1.23569 D7 0.07162 0.00116 0.00000 0.04725 0.04723 0.11884 D8 -3.09472 0.00091 0.00000 0.03355 0.03327 -3.06145 D9 0.00134 0.00003 0.00000 0.00317 0.00313 0.00447 D10 -2.72749 0.00150 0.00000 0.03080 0.03063 -2.69686 D11 1.83812 -0.00146 0.00000 -0.02633 -0.02630 1.81181 D12 2.72674 -0.00158 0.00000 -0.03224 -0.03210 2.69464 D13 -0.00209 -0.00010 0.00000 -0.00462 -0.00460 -0.00669 D14 -1.71967 -0.00306 0.00000 -0.06175 -0.06154 -1.78120 D15 -1.83605 0.00151 0.00000 0.03183 0.03176 -1.80429 D16 1.71830 0.00298 0.00000 0.05946 0.05926 1.77757 D17 0.00073 0.00002 0.00000 0.00233 0.00233 0.00305 D18 -0.86929 0.00252 0.00000 0.02754 0.02751 -0.84178 D19 -2.98846 0.00296 0.00000 0.03543 0.03552 -2.95294 D20 1.18022 0.00209 0.00000 0.03509 0.03482 1.21504 D21 1.09119 0.00122 0.00000 0.00915 0.00911 1.10029 D22 -1.02799 0.00165 0.00000 0.01705 0.01712 -1.01087 D23 3.14070 0.00079 0.00000 0.01670 0.01642 -3.12607 D24 -2.95913 0.00064 0.00000 0.01839 0.01871 -2.94042 D25 1.20489 0.00107 0.00000 0.02629 0.02672 1.23160 D26 -0.90962 0.00021 0.00000 0.02594 0.02602 -0.88359 D27 0.04176 0.00068 0.00000 0.02560 0.02580 0.06756 D28 -3.12811 0.00058 0.00000 0.01310 0.01332 -3.11479 D29 2.80600 -0.00145 0.00000 -0.00261 -0.00268 2.80331 D30 -0.36388 -0.00155 0.00000 -0.01510 -0.01516 -0.37904 D31 -1.90398 0.00086 0.00000 0.03862 0.03864 -1.86535 D32 1.20933 0.00076 0.00000 0.02612 0.02616 1.23548 D33 -1.09196 -0.00126 0.00000 -0.01373 -0.01371 -1.10566 D34 1.02682 -0.00173 0.00000 -0.02147 -0.02158 1.00525 D35 3.14137 -0.00083 0.00000 -0.02094 -0.02073 3.12064 D36 0.86832 -0.00256 0.00000 -0.03218 -0.03212 0.83620 D37 2.98710 -0.00303 0.00000 -0.03992 -0.03999 2.94711 D38 -1.18154 -0.00213 0.00000 -0.03940 -0.03914 -1.22068 D39 2.95854 -0.00064 0.00000 -0.02174 -0.02200 2.93653 D40 -1.20587 -0.00111 0.00000 -0.02948 -0.02987 -1.23574 D41 0.90867 -0.00021 0.00000 -0.02896 -0.02902 0.87965 D42 -0.07082 -0.00115 0.00000 -0.04537 -0.04536 -0.11618 D43 3.09537 -0.00094 0.00000 -0.03400 -0.03378 3.06158 D44 2.18804 -0.00010 0.00000 0.00654 0.00654 2.19458 D45 -2.02104 -0.00082 0.00000 -0.01950 -0.01943 -2.04047 D46 -0.00098 -0.00002 0.00000 -0.00162 -0.00161 -0.00259 D47 -2.07473 0.00071 0.00000 0.02482 0.02475 -2.04998 D48 -0.00062 -0.00001 0.00000 -0.00122 -0.00122 -0.00184 D49 2.01944 0.00079 0.00000 0.01667 0.01660 2.03603 D50 -0.00057 0.00000 0.00000 -0.00148 -0.00149 -0.00206 D51 2.07354 -0.00071 0.00000 -0.02752 -0.02746 2.04608 D52 -2.18959 0.00008 0.00000 -0.00963 -0.00964 -2.19923 D53 1.16279 0.00064 0.00000 0.01195 0.01188 1.17468 D54 -0.54032 -0.00117 0.00000 -0.01745 -0.01739 -0.55771 D55 2.95476 0.00048 0.00000 0.01523 0.01535 2.97011 D56 -1.02719 0.00039 0.00000 -0.00196 -0.00205 -1.02924 D57 -2.73030 -0.00142 0.00000 -0.03136 -0.03133 -2.76163 D58 0.76478 0.00022 0.00000 0.00132 0.00141 0.76619 D59 -3.01622 -0.00025 0.00000 -0.01742 -0.01749 -3.03371 D60 1.56385 -0.00206 0.00000 -0.04682 -0.04676 1.51709 D61 -1.22426 -0.00041 0.00000 -0.01414 -0.01402 -1.23827 D62 -1.16859 -0.00047 0.00000 -0.00911 -0.00904 -1.17763 D63 0.54120 0.00122 0.00000 0.02171 0.02164 0.56284 D64 -2.95765 -0.00046 0.00000 -0.01495 -0.01508 -2.97273 D65 3.01091 0.00035 0.00000 0.01909 0.01916 3.03007 D66 -1.56249 0.00204 0.00000 0.04991 0.04984 -1.51264 D67 1.22185 0.00036 0.00000 0.01325 0.01312 1.23497 D68 1.02204 -0.00030 0.00000 0.00357 0.00367 1.02570 D69 2.73182 0.00139 0.00000 0.03439 0.03435 2.76618 D70 -0.76703 -0.00029 0.00000 -0.00227 -0.00237 -0.76940 D71 1.20145 -0.00226 0.00000 -0.02434 -0.02459 1.17685 D72 -1.72162 -0.00078 0.00000 0.01323 0.01303 -1.70859 D73 -0.57196 -0.00171 0.00000 -0.02680 -0.02682 -0.59877 D74 2.78816 -0.00023 0.00000 0.01078 0.01081 2.79897 D75 2.94437 0.00019 0.00000 0.00862 0.00827 2.95264 D76 0.02130 0.00167 0.00000 0.04620 0.04590 0.06720 D77 -2.92509 0.00166 0.00000 0.03731 0.03771 -2.88738 D78 0.00064 0.00004 0.00000 0.00339 0.00340 0.00404 D79 0.00171 -0.00007 0.00000 -0.00192 -0.00194 -0.00023 D80 2.92744 -0.00169 0.00000 -0.03584 -0.03625 2.89118 D81 -1.19561 0.00203 0.00000 0.02026 0.02052 -1.17509 D82 0.57104 0.00161 0.00000 0.02074 0.02079 0.59183 D83 -2.94131 -0.00026 0.00000 -0.01053 -0.01019 -2.95150 D84 1.72634 0.00067 0.00000 -0.01188 -0.01170 1.71464 D85 -2.79021 0.00025 0.00000 -0.01139 -0.01142 -2.80163 D86 -0.01937 -0.00161 0.00000 -0.04266 -0.04240 -0.06177 Item Value Threshold Converged? Maximum Force 0.014532 0.000450 NO RMS Force 0.002584 0.000300 NO Maximum Displacement 0.137242 0.001800 NO RMS Displacement 0.031143 0.001200 NO Predicted change in Energy=-3.257250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431549 1.140580 -0.220270 2 6 0 0.362098 0.684272 -1.138105 3 6 0 0.365432 -0.682086 -1.139195 4 6 0 1.432096 -1.135539 -0.218078 5 8 0 1.976964 0.003642 0.375388 6 1 0 0.020798 1.320288 -1.917520 7 1 0 0.022380 -1.319637 -1.916551 8 8 0 1.803495 -2.228588 0.068129 9 8 0 1.801433 2.234906 0.062643 10 6 0 -0.942600 -0.781435 1.448981 11 6 0 -0.938348 0.776134 1.448985 12 6 0 -1.394169 1.362438 0.126459 13 6 0 -2.324855 0.702471 -0.624772 14 6 0 -2.327993 -0.699435 -0.625548 15 1 0 -1.644259 1.126477 2.192006 16 1 0 0.022345 1.173068 1.738888 17 1 0 0.016485 -1.184626 1.736342 18 1 0 -1.649249 -1.127191 2.193524 19 1 0 -1.260544 2.420617 0.008845 20 1 0 -2.879304 1.229602 -1.375905 21 1 0 -2.884972 -1.223159 -1.377138 22 6 0 -1.404112 -1.365445 0.128047 23 1 0 -1.274398 -2.423892 0.008827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481337 0.000000 3 C 2.302854 1.366362 0.000000 4 C 2.276120 2.302837 1.480489 0.000000 5 O 1.394602 2.315537 2.315430 1.395283 0.000000 6 H 2.214310 1.062304 2.175790 3.303173 3.289008 7 H 3.303905 2.176474 1.062280 2.214950 3.290053 8 O 3.401883 3.466609 2.432555 1.189372 2.259944 9 O 1.189287 2.432682 3.466316 3.402222 2.259903 10 C 3.480966 3.247083 2.901633 2.922954 3.208240 11 C 2.921583 2.897004 3.244214 3.471685 3.201313 12 C 2.855543 2.267930 2.979623 3.787660 3.643190 13 C 3.803436 2.735609 3.069083 4.202185 4.471502 14 C 4.205242 3.068217 2.742020 3.807163 4.475360 15 H 3.908947 3.912883 4.290298 4.515438 4.204060 16 H 2.413548 2.937931 3.441317 3.338680 2.654662 17 H 3.352211 3.445965 2.939902 2.413736 2.666019 18 H 4.523329 4.292629 3.919703 3.912874 4.211155 19 H 2.989708 2.638817 3.686266 4.466324 4.056795 20 H 4.463952 3.295546 3.773446 5.051993 5.305973 21 H 5.055488 3.773446 3.303711 4.470814 5.311762 22 C 3.800323 2.987303 2.281265 2.866484 3.656125 23 H 4.481081 3.695167 2.653467 3.006068 4.074143 6 7 8 9 10 6 H 0.000000 7 H 2.639925 0.000000 8 O 4.440194 2.817359 0.000000 9 O 2.815712 4.440384 4.463497 0.000000 10 C 4.083957 3.542267 3.397358 4.306967 0.000000 11 C 3.542516 4.079472 4.295675 3.399465 1.557575 12 C 2.486315 3.657052 4.808734 3.313177 2.559135 13 C 2.748633 3.356654 5.110234 4.455014 2.900527 14 C 3.356381 2.752380 4.459674 5.112350 2.495939 15 H 4.438263 5.063734 5.258738 4.199475 2.164380 16 H 3.659371 4.424456 4.187505 2.665042 2.198920 17 H 4.430048 3.655392 2.658232 4.204820 1.079344 18 H 5.067533 4.441182 4.201407 5.267975 1.083164 19 H 2.561922 4.398016 5.568389 3.068075 3.525368 20 H 2.951637 3.900089 5.997743 4.998935 3.971785 21 H 3.899312 2.958542 5.008134 5.999464 3.457583 22 C 3.664406 2.493463 3.322250 4.821029 1.516221 23 H 4.405363 2.570621 3.084653 5.582833 2.209479 11 12 13 14 15 11 C 0.000000 12 C 1.516773 0.000000 13 C 2.495655 1.366046 0.000000 14 C 2.900363 2.385134 1.401909 0.000000 15 H 1.083111 2.093969 2.928691 3.426377 0.000000 16 H 1.079135 2.154599 3.364178 3.823731 1.727731 17 H 2.199741 3.327041 3.823332 3.363111 2.882169 18 H 2.163877 3.245932 3.427375 2.931013 2.253675 19 H 2.209556 1.073048 2.118078 3.358069 2.566754 20 H 3.457303 2.116689 1.072139 2.141999 3.777031 21 H 3.971585 3.341947 2.141923 1.072101 4.449601 22 C 2.558940 2.727901 2.385535 1.365662 3.244576 23 H 3.525216 3.790049 3.358429 2.118076 4.184278 16 17 18 19 20 16 H 0.000000 17 H 2.357703 0.000000 18 H 2.879603 1.728289 0.000000 19 H 2.489022 4.196764 4.184598 0.000000 20 H 4.257311 4.888780 4.450655 2.440581 0.000000 21 H 4.889173 4.256019 3.779663 4.223366 2.452767 22 C 3.327707 2.153462 2.093573 3.790658 3.342504 23 H 4.196757 2.487260 2.568043 4.844529 4.223887 21 22 23 21 H 0.000000 22 C 2.116312 0.000000 23 H 2.440617 1.073009 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 -1.451908 -1.134139 -0.210826 2 6 0 -0.387889 -0.684604 -1.138265 3 6 0 -0.385494 0.681749 -1.142731 4 6 0 -1.442881 1.141960 -0.214298 5 8 0 -1.987787 0.006550 0.386315 6 1 0 -0.055476 -1.323967 -1.918781 7 1 0 -0.045966 1.315935 -1.924375 8 8 0 -1.807397 2.237266 0.072127 9 8 0 -1.824121 -2.226197 0.077743 10 6 0 0.943500 0.781939 1.434711 11 6 0 0.932708 -0.775594 1.438629 12 6 0 1.375523 -1.367064 0.113986 13 6 0 2.302964 -0.712876 -0.646260 14 6 0 2.311983 0.688998 -0.650553 15 1 0 1.643032 -1.127085 2.176886 16 1 0 -0.027306 -1.167758 1.737145 17 1 0 -0.011566 1.189877 1.728681 18 1 0 1.657497 1.126539 2.172750 19 1 0 1.236525 -2.424955 0.000073 20 1 0 2.849200 -1.244186 -1.400461 21 1 0 2.865157 1.208518 -1.407848 22 6 0 1.396932 1.360749 0.108701 23 1 0 1.270719 2.419437 -0.012121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2086574 0.8964314 0.6844965 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 824.3023280729 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000850 0.001538 0.000618 Ang= 0.21 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) = -605.603360128 A.U. after 14 cycles NFock= 14 Conv=0.90D-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 -0.001511453 0.002110049 0.004290092 2 6 0.002819339 -0.000647582 -0.003034623 3 6 0.002290273 0.000478088 -0.002556017 4 6 -0.001134179 -0.002175723 0.003929284 5 8 -0.003167333 -0.000009270 -0.005605142 6 1 0.000779170 0.000500399 -0.000332811 7 1 0.000834602 -0.000491213 -0.000255295 8 8 0.001408779 -0.004358405 -0.000924034 9 8 0.001523320 0.004422151 -0.001022299 10 6 0.001732982 -0.000642029 0.000204739 11 6 0.001792505 0.000549920 0.000039322 12 6 -0.003392285 0.000566802 0.001738414 13 6 0.001451107 0.000498097 0.000170101 14 6 0.001088993 -0.000667792 0.000473501 15 1 -0.001097408 -0.000093765 0.000774942 16 1 -0.000104395 -0.000432476 0.000526767 17 1 -0.000245672 0.000499315 0.000592660 18 1 -0.001023250 0.000010717 0.000831886 19 1 0.000129290 0.000767007 0.000091705 20 1 -0.000649111 0.000179902 -0.000572575 21 1 -0.000641226 -0.000195116 -0.000606552 22 6 -0.003019234 -0.000125445 0.001205031 23 1 0.000135182 -0.000743630 0.000040903 ------------------------------------------------------------------- Cartesian Forces: Max 0.005605142 RMS 0.001738246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005070220 RMS 0.001075220 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 --- -0.03881 0.00703 0.00781 0.00825 0.01018 Eigenvalues --- 0.01626 0.01913 0.02185 0.02354 0.02601 Eigenvalues --- 0.02861 0.03363 0.03758 0.03776 0.03822 Eigenvalues --- 0.03845 0.04770 0.05136 0.05224 0.05366 Eigenvalues --- 0.07145 0.07262 0.07516 0.07574 0.08267 Eigenvalues --- 0.08661 0.08929 0.09503 0.10218 0.11109 Eigenvalues --- 0.11696 0.12993 0.13262 0.14583 0.15552 Eigenvalues --- 0.15614 0.20204 0.23434 0.24991 0.25833 Eigenvalues --- 0.27634 0.30746 0.30875 0.30917 0.31166 Eigenvalues --- 0.31220 0.31400 0.32500 0.33201 0.33423 Eigenvalues --- 0.33497 0.33713 0.33875 0.34668 0.35096 Eigenvalues --- 0.36326 0.39499 0.42766 0.44910 0.45216 Eigenvalues --- 0.51817 0.95629 0.95701 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D73 D54 1 -0.57944 -0.54482 0.15140 -0.14403 -0.14269 D63 D10 D12 D74 D85 1 0.13723 0.13686 -0.13603 -0.12850 0.12688 RFO step: Lambda0=3.780665770D-04 Lambda=-1.61444844D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02486391 RMS(Int)= 0.00100090 Iteration 2 RMS(Cart)= 0.00077681 RMS(Int)= 0.00050031 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00050031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79932 0.00007 0.00000 0.00268 0.00275 2.80207 R2 2.63542 0.00109 0.00000 0.00101 0.00102 2.63644 R3 2.24743 0.00430 0.00000 0.00480 0.00480 2.25223 R4 2.58205 0.00340 0.00000 0.01369 0.01369 2.59574 R5 2.00746 0.00029 0.00000 0.00217 0.00217 2.00964 R6 4.28577 0.00332 0.00000 -0.02920 -0.02920 4.25656 R7 2.79772 0.00009 0.00000 0.00253 0.00247 2.80019 R8 2.00742 0.00021 0.00000 0.00184 0.00184 2.00926 R9 4.31097 0.00302 0.00000 -0.02249 -0.02249 4.28848 R10 2.63670 0.00110 0.00000 0.00120 0.00115 2.63785 R11 2.24759 0.00422 0.00000 0.00471 0.00471 2.25230 R12 2.94339 0.00085 0.00000 0.00476 0.00486 2.94825 R13 2.03966 -0.00025 0.00000 -0.00261 -0.00261 2.03705 R14 2.04688 0.00124 0.00000 0.00380 0.00380 2.05068 R15 2.86524 0.00182 0.00000 0.00982 0.00985 2.87510 R16 2.86628 0.00169 0.00000 0.00997 0.01001 2.87630 R17 2.04678 0.00122 0.00000 0.00370 0.00370 2.05049 R18 2.03927 -0.00011 0.00000 -0.00207 -0.00207 2.03720 R19 2.58145 -0.00033 0.00000 0.00428 0.00424 2.58569 R20 2.02777 0.00076 0.00000 0.00256 0.00256 2.03033 R21 2.64922 0.00060 0.00000 -0.00368 -0.00376 2.64546 R22 2.02605 0.00083 0.00000 0.00300 0.00300 2.02905 R23 2.02598 0.00085 0.00000 0.00311 0.00311 2.02909 R24 2.58073 -0.00039 0.00000 0.00407 0.00403 2.58475 R25 2.02769 0.00075 0.00000 0.00248 0.00248 2.03017 A1 1.87116 -0.00361 0.00000 -0.01404 -0.01545 1.85571 A2 2.28547 0.00034 0.00000 0.00140 -0.00153 2.28394 A3 2.12576 0.00331 0.00000 0.01749 0.01449 2.14024 A4 1.88259 0.00115 0.00000 0.00424 0.00459 1.88719 A5 2.09685 -0.00094 0.00000 -0.01764 -0.01803 2.07882 A6 1.69258 -0.00082 0.00000 -0.00631 -0.00646 1.68612 A7 2.21294 -0.00010 0.00000 -0.00225 -0.00281 2.21013 A8 1.87691 -0.00046 0.00000 -0.00009 -0.00015 1.87676 A9 1.55207 0.00077 0.00000 0.03546 0.03559 1.58766 A10 1.88341 0.00113 0.00000 0.00454 0.00484 1.88825 A11 2.21426 -0.00009 0.00000 -0.00127 -0.00173 2.21252 A12 1.87257 -0.00040 0.00000 -0.00147 -0.00152 1.87106 A13 2.09918 -0.00097 0.00000 -0.01772 -0.01809 2.08109 A14 1.69260 -0.00075 0.00000 -0.00402 -0.00415 1.68844 A15 1.54702 0.00073 0.00000 0.03307 0.03318 1.58019 A16 1.87121 -0.00361 0.00000 -0.01426 -0.01556 1.85565 A17 2.28654 0.00033 0.00000 0.00134 -0.00122 2.28532 A18 2.12473 0.00332 0.00000 0.01718 0.01456 2.13928 A19 1.90839 0.00507 0.00000 0.02419 0.02558 1.93397 A20 1.95102 -0.00026 0.00000 0.00484 0.00486 1.95588 A21 1.89757 -0.00027 0.00000 -0.01532 -0.01547 1.88209 A22 1.96709 -0.00012 0.00000 -0.00451 -0.00460 1.96249 A23 1.85194 0.00000 0.00000 0.00576 0.00581 1.85775 A24 1.93749 0.00065 0.00000 0.01528 0.01526 1.95275 A25 1.85180 -0.00001 0.00000 -0.00697 -0.00711 1.84468 A26 1.96679 -0.00003 0.00000 -0.00325 -0.00334 1.96345 A27 1.89830 -0.00034 0.00000 -0.01659 -0.01675 1.88156 A28 1.95008 -0.00025 0.00000 0.00510 0.00510 1.95518 A29 1.85173 -0.00005 0.00000 -0.00812 -0.00827 1.84347 A30 1.93863 0.00058 0.00000 0.01509 0.01506 1.95369 A31 1.85141 0.00007 0.00000 0.00671 0.00677 1.85818 A32 1.70911 0.00085 0.00000 0.01653 0.01658 1.72568 A33 1.64736 -0.00057 0.00000 0.01061 0.01078 1.65814 A34 1.70856 -0.00019 0.00000 0.00718 0.00713 1.71569 A35 2.09151 -0.00023 0.00000 -0.00935 -0.00963 2.08188 A36 2.02566 0.00011 0.00000 0.00036 0.00015 2.02581 A37 2.09554 0.00009 0.00000 -0.00467 -0.00489 2.09065 A38 2.07710 0.00038 0.00000 -0.00181 -0.00186 2.07524 A39 2.09448 0.00011 0.00000 0.00011 0.00008 2.09456 A40 2.08302 -0.00040 0.00000 -0.00170 -0.00173 2.08129 A41 2.08295 -0.00036 0.00000 -0.00166 -0.00170 2.08125 A42 2.07814 0.00031 0.00000 -0.00196 -0.00203 2.07611 A43 2.09448 0.00012 0.00000 -0.00006 -0.00009 2.09440 A44 1.70365 0.00089 0.00000 0.01471 0.01475 1.71840 A45 1.64300 -0.00047 0.00000 0.01088 0.01104 1.65404 A46 1.71125 -0.00028 0.00000 0.00681 0.00676 1.71801 A47 2.09303 -0.00020 0.00000 -0.00847 -0.00875 2.08429 A48 2.02634 0.00010 0.00000 0.00100 0.00083 2.02717 A49 2.09617 0.00005 0.00000 -0.00520 -0.00539 2.09077 D1 -0.07504 0.00077 0.00000 0.02150 0.02144 -0.05359 D2 -2.80077 0.00052 0.00000 0.05499 0.05465 -2.74612 D3 1.86235 0.00025 0.00000 0.02000 0.01989 1.88224 D4 3.11011 -0.00055 0.00000 -0.10990 -0.10956 3.00055 D5 0.38437 -0.00080 0.00000 -0.07641 -0.07635 0.30802 D6 -1.23569 -0.00107 0.00000 -0.11139 -0.11111 -1.34680 D7 0.11884 -0.00081 0.00000 -0.03364 -0.03397 0.08487 D8 -3.06145 0.00030 0.00000 0.08273 0.08324 -2.97821 D9 0.00447 -0.00007 0.00000 0.00002 0.00003 0.00450 D10 -2.69686 -0.00003 0.00000 0.03908 0.03906 -2.65780 D11 1.81181 -0.00063 0.00000 -0.00329 -0.00334 1.80847 D12 2.69464 -0.00002 0.00000 -0.04090 -0.04084 2.65380 D13 -0.00669 0.00002 0.00000 -0.00184 -0.00181 -0.00850 D14 -1.78120 -0.00058 0.00000 -0.04421 -0.04421 -1.82541 D15 -1.80429 0.00057 0.00000 0.00545 0.00551 -1.79878 D16 1.77757 0.00062 0.00000 0.04451 0.04454 1.82211 D17 0.00305 0.00002 0.00000 0.00214 0.00214 0.00519 D18 -0.84178 -0.00097 0.00000 -0.00645 -0.00670 -0.84849 D19 -2.95294 -0.00076 0.00000 -0.00194 -0.00224 -2.95518 D20 1.21504 -0.00070 0.00000 -0.00062 -0.00085 1.21420 D21 1.10029 -0.00017 0.00000 -0.00434 -0.00428 1.09602 D22 -1.01087 0.00004 0.00000 0.00017 0.00019 -1.01068 D23 -3.12607 0.00010 0.00000 0.00150 0.00158 -3.12449 D24 -2.94042 -0.00008 0.00000 0.00702 0.00706 -2.93336 D25 1.23160 0.00013 0.00000 0.01153 0.01153 1.24313 D26 -0.88359 0.00018 0.00000 0.01285 0.01292 -0.87067 D27 0.06756 -0.00063 0.00000 -0.02145 -0.02139 0.04617 D28 -3.11479 0.00054 0.00000 0.10214 0.10183 -3.01296 D29 2.80331 -0.00046 0.00000 -0.05304 -0.05269 2.75063 D30 -0.37904 0.00072 0.00000 0.07055 0.07054 -0.30850 D31 -1.86535 -0.00019 0.00000 -0.01943 -0.01934 -1.88468 D32 1.23548 0.00098 0.00000 0.10415 0.10389 1.33937 D33 -1.10566 0.00013 0.00000 -0.00017 -0.00021 -1.10588 D34 1.00525 -0.00002 0.00000 -0.00425 -0.00427 1.00098 D35 3.12064 -0.00012 0.00000 -0.00614 -0.00621 3.11443 D36 0.83620 0.00096 0.00000 0.00282 0.00304 0.83924 D37 2.94711 0.00081 0.00000 -0.00126 -0.00102 2.94609 D38 -1.22068 0.00071 0.00000 -0.00315 -0.00296 -1.22364 D39 2.93653 0.00004 0.00000 -0.01101 -0.01100 2.92553 D40 -1.23574 -0.00011 0.00000 -0.01508 -0.01506 -1.25080 D41 0.87965 -0.00021 0.00000 -0.01697 -0.01700 0.86265 D42 -0.11618 0.00076 0.00000 0.03364 0.03397 -0.08221 D43 3.06158 -0.00022 0.00000 -0.07565 -0.07610 2.98548 D44 2.19458 0.00059 0.00000 0.02009 0.02009 2.21467 D45 -2.04047 0.00029 0.00000 -0.00264 -0.00258 -2.04304 D46 -0.00259 0.00003 0.00000 -0.00172 -0.00172 -0.00431 D47 -2.04998 0.00027 0.00000 0.02046 0.02041 -2.02957 D48 -0.00184 -0.00002 0.00000 -0.00226 -0.00226 -0.00410 D49 2.03603 -0.00028 0.00000 -0.00134 -0.00140 2.03463 D50 -0.00206 0.00002 0.00000 -0.00077 -0.00077 -0.00283 D51 2.04608 -0.00027 0.00000 -0.02349 -0.02344 2.02264 D52 -2.19923 -0.00054 0.00000 -0.02257 -0.02258 -2.22181 D53 1.17468 0.00009 0.00000 -0.00583 -0.00575 1.16893 D54 -0.55771 0.00016 0.00000 -0.02559 -0.02551 -0.58322 D55 2.97011 0.00028 0.00000 0.01003 0.01013 2.98024 D56 -1.02924 0.00001 0.00000 -0.02101 -0.02100 -1.05024 D57 -2.76163 0.00008 0.00000 -0.04076 -0.04076 -2.80239 D58 0.76619 0.00020 0.00000 -0.00514 -0.00513 0.76107 D59 -3.03371 -0.00031 0.00000 -0.03150 -0.03146 -3.06517 D60 1.51709 -0.00024 0.00000 -0.05125 -0.05122 1.46587 D61 -1.23827 -0.00013 0.00000 -0.01563 -0.01558 -1.25386 D62 -1.17763 -0.00004 0.00000 0.00585 0.00577 -1.17186 D63 0.56284 -0.00025 0.00000 0.02611 0.02602 0.58886 D64 -2.97273 -0.00030 0.00000 -0.01127 -0.01134 -2.98408 D65 3.03007 0.00042 0.00000 0.03308 0.03305 3.06312 D66 -1.51264 0.00021 0.00000 0.05335 0.05330 -1.45934 D67 1.23497 0.00016 0.00000 0.01597 0.01593 1.25090 D68 1.02570 0.00007 0.00000 0.02220 0.02221 1.04792 D69 2.76618 -0.00015 0.00000 0.04247 0.04246 2.80864 D70 -0.76940 -0.00019 0.00000 0.00509 0.00509 -0.76430 D71 1.17685 0.00073 0.00000 -0.00379 -0.00382 1.17304 D72 -1.70859 0.00041 0.00000 0.01138 0.01138 -1.69721 D73 -0.59877 0.00013 0.00000 -0.02766 -0.02763 -0.62640 D74 2.79897 -0.00019 0.00000 -0.01249 -0.01243 2.78654 D75 2.95264 0.00018 0.00000 0.01015 0.01006 2.96270 D76 0.06720 -0.00015 0.00000 0.02532 0.02526 0.09246 D77 -2.88738 -0.00038 0.00000 0.01563 0.01565 -2.87173 D78 0.00404 -0.00006 0.00000 -0.00075 -0.00074 0.00330 D79 -0.00023 0.00002 0.00000 0.00083 0.00084 0.00061 D80 2.89118 0.00034 0.00000 -0.01555 -0.01554 2.87564 D81 -1.17509 -0.00073 0.00000 0.00679 0.00681 -1.16827 D82 0.59183 -0.00001 0.00000 0.02893 0.02891 0.62073 D83 -2.95150 -0.00013 0.00000 -0.00679 -0.00670 -2.95820 D84 1.71464 -0.00048 0.00000 -0.00994 -0.00994 1.70471 D85 -2.80163 0.00024 0.00000 0.01220 0.01216 -2.78947 D86 -0.06177 0.00012 0.00000 -0.02352 -0.02345 -0.08522 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.130524 0.001800 NO RMS Displacement 0.024802 0.001200 NO Predicted change in Energy=-7.018347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423510 1.152801 -0.213338 2 6 0 0.357736 0.687974 -1.133519 3 6 0 0.362640 -0.685624 -1.134019 4 6 0 1.426476 -1.144710 -0.210322 5 8 0 1.978171 0.005958 0.355459 6 1 0 0.049139 1.321688 -1.929828 7 1 0 0.052439 -1.322890 -1.926596 8 8 0 1.855693 -2.235333 0.006144 9 8 0 1.853303 2.245009 -0.006428 10 6 0 -0.951599 -0.784117 1.462790 11 6 0 -0.946292 0.776022 1.462612 12 6 0 -1.384057 1.359771 0.126835 13 6 0 -2.328024 0.702074 -0.613823 14 6 0 -2.333055 -0.697836 -0.614280 15 1 0 -1.684873 1.110413 2.183764 16 1 0 0.000483 1.177089 1.786537 17 1 0 -0.006524 -1.192217 1.782618 18 1 0 -1.689418 -1.113910 2.186989 19 1 0 -1.259016 2.420615 0.011437 20 1 0 -2.881967 1.228950 -1.367775 21 1 0 -2.890331 -1.220192 -1.368944 22 6 0 -1.397085 -1.363576 0.128423 23 1 0 -1.277077 -2.424500 0.009247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482791 0.000000 3 C 2.313634 1.373607 0.000000 4 C 2.297514 2.313704 1.481798 0.000000 5 O 1.395144 2.303912 2.303643 1.395891 0.000000 6 H 2.205393 1.063453 2.181947 3.307095 3.267238 7 H 3.308192 2.183060 1.063255 2.205747 3.268341 8 O 3.422631 3.476842 2.435319 1.191865 2.271652 9 O 1.191828 2.435449 3.475938 3.422564 2.271542 10 C 3.493164 3.259177 2.912103 2.929944 3.230163 11 C 2.926898 2.906568 3.254567 3.481084 3.220446 12 C 2.835663 2.252476 2.970579 3.779576 3.631757 13 C 3.799677 2.735615 3.071804 4.203534 4.468490 14 C 4.206826 3.070901 2.745368 3.807487 4.474638 15 H 3.925549 3.918555 4.292522 4.527441 4.240332 16 H 2.454607 2.982213 3.482888 3.378114 2.707543 17 H 3.395282 3.488791 2.983235 2.455109 2.722393 18 H 4.537606 4.296906 3.927272 3.931520 4.249685 19 H 2.975537 2.631893 3.686537 4.469070 4.053184 20 H 4.458211 3.292902 3.774613 5.053379 5.299640 21 H 5.057246 3.774449 3.304961 4.470227 5.308420 22 C 3.795353 2.980060 2.269364 2.852219 3.649592 23 H 4.487738 3.696759 2.649419 2.999213 4.077208 6 7 8 9 10 6 H 0.000000 7 H 2.644582 0.000000 8 O 4.434413 2.796383 0.000000 9 O 2.794101 4.433967 4.480360 0.000000 10 C 4.116521 3.575794 3.479760 4.381972 0.000000 11 C 3.577329 4.109699 4.363562 3.486221 1.560148 12 C 2.507062 3.671072 4.841004 3.358855 2.562822 13 C 2.786879 3.389758 5.149389 4.498119 2.900971 14 C 3.388803 2.793465 4.504934 5.153194 2.496014 15 H 4.469125 5.082743 5.335883 4.313113 2.155630 16 H 3.719496 4.476601 4.272731 2.790721 2.203997 17 H 4.483868 3.711983 2.777013 4.298158 1.077962 18 H 5.089489 4.472060 4.310625 5.352036 1.085175 19 H 2.586005 4.414716 5.601722 3.117321 3.531464 20 H 2.985948 3.928728 6.027796 5.030748 3.973771 21 H 3.926350 2.996901 5.044414 6.030434 3.459416 22 C 3.679484 2.515130 3.369789 4.858508 1.521435 23 H 4.421853 2.593963 3.138478 5.621729 2.215757 11 12 13 14 15 11 C 0.000000 12 C 1.522072 0.000000 13 C 2.495242 1.368289 0.000000 14 C 2.899802 2.384029 1.399919 0.000000 15 H 1.085072 2.093712 2.899462 3.393959 0.000000 16 H 1.078037 2.169086 3.377767 3.837273 1.732818 17 H 2.204434 3.339440 3.836748 3.376727 2.877478 18 H 2.156107 3.233664 3.398553 2.904221 2.224330 19 H 2.215489 1.074403 2.118280 3.357055 2.572351 20 H 3.458767 2.120072 1.073728 2.140458 3.749735 21 H 3.972640 3.341022 2.140445 1.073746 4.416626 22 C 2.561475 2.723379 2.384216 1.367793 3.229221 23 H 3.530584 3.787609 3.356810 2.117839 4.170184 16 17 18 19 20 16 H 0.000000 17 H 2.369319 0.000000 18 H 2.874857 1.732565 0.000000 19 H 2.506726 4.214069 4.172666 0.000000 20 H 4.273276 4.904609 4.421256 2.440545 0.000000 21 H 4.905183 4.271940 3.754750 4.221625 2.449156 22 C 3.340287 2.167807 2.094155 3.788516 3.341357 23 H 4.214542 2.505529 2.574924 4.845149 4.221321 21 22 23 21 H 0.000000 22 C 2.119540 0.000000 23 H 2.439745 1.074320 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 -1.442938 -1.143559 -0.168640 2 6 0 -0.398655 -0.689214 -1.118226 3 6 0 -0.395313 0.684374 -1.124698 4 6 0 -1.432015 1.153919 -0.175751 5 8 0 -1.975732 0.009085 0.409262 6 1 0 -0.114665 -1.328210 -1.919453 7 1 0 -0.101982 1.316328 -1.927880 8 8 0 -1.848899 2.248067 0.046937 9 8 0 -1.873769 -2.232218 0.054203 10 6 0 0.986513 0.785938 1.436665 11 6 0 0.971826 -0.774126 1.443553 12 6 0 1.371223 -1.366262 0.099470 13 6 0 2.299566 -0.717536 -0.668350 14 6 0 2.312999 0.682302 -0.675155 15 1 0 1.726869 -1.109943 2.146772 16 1 0 0.031392 -1.167996 1.793719 17 1 0 0.052537 1.201184 1.779098 18 1 0 1.744867 1.114304 2.140000 19 1 0 1.236852 -2.426804 -0.007932 20 1 0 2.830558 -1.251019 -1.434077 21 1 0 2.853611 1.197998 -1.446339 22 6 0 1.400659 1.356937 0.088626 23 1 0 1.283975 2.418055 -0.032105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2035937 0.8865124 0.6771225 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 821.9100118014 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= 2.81D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000736 -0.005414 0.000813 Ang= 0.63 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) = -605.602196002 A.U. after 14 cycles NFock= 14 Conv=0.83D-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 0.008396591 -0.002897056 -0.011803754 2 6 -0.003023811 -0.000881274 0.002344860 3 6 -0.003369859 0.000682759 0.002764837 4 6 0.007731111 0.002733726 -0.011283752 5 8 -0.001976079 0.000083834 0.009589056 6 1 -0.000755643 -0.000307268 -0.000132520 7 1 -0.000718896 0.000349414 -0.000233540 8 8 -0.003896993 0.001906400 0.004833553 9 8 -0.004158285 -0.001845406 0.005098155 10 6 -0.002470268 0.000354346 -0.001196386 11 6 -0.002482740 -0.000302118 -0.001099990 12 6 0.000113958 0.001722375 0.003001051 13 6 0.000650440 -0.002119861 -0.002879407 14 6 0.000569421 0.002010493 -0.002713535 15 1 0.001051963 0.000913610 0.000142748 16 1 0.001218016 0.000091111 -0.000548237 17 1 0.001270793 -0.000153205 -0.000529292 18 1 0.001004538 -0.000868695 0.000094255 19 1 0.000607804 -0.000269973 0.000178759 20 1 -0.000473406 -0.000152371 0.000799297 21 1 -0.000455705 0.000175040 0.000799615 22 6 0.000532988 -0.001483433 0.002560361 23 1 0.000634062 0.000257551 0.000213867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011803754 RMS 0.003196627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003869869 RMS 0.001160619 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04035 0.00677 0.00779 0.00829 0.01031 Eigenvalues --- 0.01925 0.02189 0.02229 0.02505 0.02880 Eigenvalues --- 0.03390 0.03494 0.03798 0.03838 0.03870 Eigenvalues --- 0.04294 0.04922 0.05175 0.05268 0.05459 Eigenvalues --- 0.07079 0.07164 0.07494 0.07528 0.08149 Eigenvalues --- 0.08628 0.08989 0.09541 0.10223 0.11107 Eigenvalues --- 0.11615 0.12916 0.13158 0.14477 0.15511 Eigenvalues --- 0.15568 0.20159 0.23524 0.24903 0.26000 Eigenvalues --- 0.27774 0.30733 0.30875 0.30912 0.31166 Eigenvalues --- 0.31281 0.31445 0.32505 0.33261 0.33423 Eigenvalues --- 0.33498 0.33713 0.33880 0.34668 0.35116 Eigenvalues --- 0.36419 0.39459 0.42844 0.45047 0.45141 Eigenvalues --- 0.51835 0.95629 0.95757 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D73 D54 1 0.57261 0.53934 -0.15210 0.14465 0.14268 D10 D12 D63 D60 D66 1 -0.14172 0.14050 -0.13783 0.13022 -0.12849 RFO step: Lambda0=3.587521501D-06 Lambda=-2.62959873D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01724017 RMS(Int)= 0.00058059 Iteration 2 RMS(Cart)= 0.00042295 RMS(Int)= 0.00031229 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00031229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80207 0.00045 0.00000 0.00075 0.00077 2.80284 R2 2.63644 -0.00061 0.00000 -0.00065 -0.00064 2.63580 R3 2.25223 -0.00231 0.00000 -0.00123 -0.00123 2.25099 R4 2.59574 -0.00297 0.00000 -0.00165 -0.00164 2.59410 R5 2.00964 0.00014 0.00000 0.00091 0.00091 2.01054 R6 4.25656 -0.00072 0.00000 0.00358 0.00358 4.26014 R7 2.80019 0.00039 0.00000 0.00130 0.00129 2.80148 R8 2.00926 0.00017 0.00000 0.00088 0.00088 2.01014 R9 4.28848 -0.00116 0.00000 -0.01023 -0.01023 4.27825 R10 2.63785 -0.00052 0.00000 -0.00083 -0.00084 2.63701 R11 2.25230 -0.00227 0.00000 -0.00125 -0.00125 2.25105 R12 2.94825 0.00021 0.00000 -0.00159 -0.00157 2.94668 R13 2.03705 0.00102 0.00000 0.00218 0.00218 2.03923 R14 2.05068 -0.00036 0.00000 0.00021 0.00021 2.05089 R15 2.87510 -0.00163 0.00000 -0.00266 -0.00265 2.87245 R16 2.87630 -0.00161 0.00000 -0.00304 -0.00303 2.87327 R17 2.05049 -0.00034 0.00000 0.00026 0.00026 2.05075 R18 2.03720 0.00094 0.00000 0.00225 0.00225 2.03944 R19 2.58569 0.00177 0.00000 0.00218 0.00217 2.58786 R20 2.03033 -0.00022 0.00000 0.00023 0.00023 2.03056 R21 2.64546 -0.00067 0.00000 -0.00092 -0.00095 2.64452 R22 2.02905 -0.00039 0.00000 -0.00006 -0.00006 2.02899 R23 2.02909 -0.00041 0.00000 -0.00002 -0.00002 2.02907 R24 2.58475 0.00171 0.00000 0.00237 0.00235 2.58711 R25 2.03017 -0.00021 0.00000 0.00022 0.00022 2.03039 A1 1.85571 0.00252 0.00000 0.00592 0.00460 1.86030 A2 2.28394 0.00050 0.00000 0.00531 0.00357 2.28751 A3 2.14024 -0.00260 0.00000 -0.00327 -0.00501 2.13524 A4 1.88719 -0.00075 0.00000 -0.00308 -0.00298 1.88421 A5 2.07882 0.00088 0.00000 0.00652 0.00643 2.08525 A6 1.68612 -0.00067 0.00000 -0.00269 -0.00274 1.68339 A7 2.21013 0.00012 0.00000 0.00178 0.00172 2.21185 A8 1.87676 0.00037 0.00000 -0.00051 -0.00052 1.87624 A9 1.58766 -0.00016 0.00000 -0.00651 -0.00648 1.58118 A10 1.88825 -0.00076 0.00000 -0.00332 -0.00323 1.88503 A11 2.21252 0.00007 0.00000 0.00078 0.00075 2.21327 A12 1.87106 0.00048 0.00000 0.00216 0.00216 1.87321 A13 2.08109 0.00092 0.00000 0.00546 0.00540 2.08649 A14 1.68844 -0.00072 0.00000 -0.00308 -0.00313 1.68532 A15 1.58019 -0.00018 0.00000 -0.00454 -0.00452 1.57568 A16 1.85565 0.00254 0.00000 0.00591 0.00457 1.86023 A17 2.28532 0.00050 0.00000 0.00479 0.00312 2.28845 A18 2.13928 -0.00266 0.00000 -0.00331 -0.00497 2.13432 A19 1.93397 -0.00387 0.00000 -0.01124 -0.01087 1.92310 A20 1.95588 -0.00007 0.00000 -0.00414 -0.00414 1.95174 A21 1.88209 0.00042 0.00000 0.00528 0.00525 1.88735 A22 1.96249 0.00023 0.00000 0.00130 0.00128 1.96378 A23 1.85775 -0.00008 0.00000 -0.00102 -0.00100 1.85675 A24 1.95275 -0.00058 0.00000 -0.00457 -0.00457 1.94818 A25 1.84468 0.00013 0.00000 0.00400 0.00398 1.84866 A26 1.96345 0.00013 0.00000 0.00127 0.00126 1.96471 A27 1.88156 0.00048 0.00000 0.00524 0.00521 1.88677 A28 1.95518 -0.00008 0.00000 -0.00398 -0.00398 1.95120 A29 1.84347 0.00014 0.00000 0.00418 0.00416 1.84763 A30 1.95369 -0.00053 0.00000 -0.00507 -0.00508 1.94861 A31 1.85818 -0.00011 0.00000 -0.00074 -0.00072 1.85746 A32 1.72568 -0.00073 0.00000 -0.00522 -0.00522 1.72046 A33 1.65814 -0.00025 0.00000 -0.00614 -0.00610 1.65204 A34 1.71569 0.00021 0.00000 -0.00102 -0.00102 1.71467 A35 2.08188 0.00038 0.00000 0.00357 0.00354 2.08542 A36 2.02581 -0.00035 0.00000 -0.00255 -0.00257 2.02324 A37 2.09065 0.00031 0.00000 0.00442 0.00438 2.09504 A38 2.07524 -0.00024 0.00000 0.00064 0.00063 2.07587 A39 2.09456 0.00030 0.00000 0.00224 0.00220 2.09676 A40 2.08129 0.00004 0.00000 0.00072 0.00067 2.08196 A41 2.08125 0.00004 0.00000 0.00065 0.00062 2.08187 A42 2.07611 -0.00024 0.00000 0.00016 0.00015 2.07627 A43 2.09440 0.00029 0.00000 0.00207 0.00204 2.09643 A44 1.71840 -0.00070 0.00000 -0.00240 -0.00241 1.71599 A45 1.65404 -0.00017 0.00000 -0.00353 -0.00350 1.65054 A46 1.71801 0.00014 0.00000 -0.00273 -0.00274 1.71527 A47 2.08429 0.00034 0.00000 0.00255 0.00254 2.08682 A48 2.02717 -0.00035 0.00000 -0.00301 -0.00301 2.02416 A49 2.09077 0.00032 0.00000 0.00419 0.00417 2.09494 D1 -0.05359 -0.00211 0.00000 -0.03489 -0.03493 -0.08852 D2 -2.74612 -0.00258 0.00000 -0.04526 -0.04534 -2.79146 D3 1.88224 -0.00216 0.00000 -0.03727 -0.03730 1.84494 D4 3.00055 0.00328 0.00000 0.07027 0.07035 3.07090 D5 0.30802 0.00281 0.00000 0.05990 0.05994 0.36796 D6 -1.34680 0.00323 0.00000 0.06789 0.06798 -1.27882 D7 0.08487 0.00328 0.00000 0.05992 0.05972 0.14459 D8 -2.97821 -0.00172 0.00000 -0.03497 -0.03470 -3.01291 D9 0.00450 0.00003 0.00000 -0.00187 -0.00187 0.00263 D10 -2.65780 -0.00070 0.00000 -0.00965 -0.00966 -2.66746 D11 1.80847 -0.00089 0.00000 -0.00576 -0.00578 1.80269 D12 2.65380 0.00077 0.00000 0.01090 0.01092 2.66473 D13 -0.00850 0.00005 0.00000 0.00312 0.00313 -0.00537 D14 -1.82541 -0.00015 0.00000 0.00702 0.00701 -1.81840 D15 -1.79878 0.00093 0.00000 0.00260 0.00262 -1.79616 D16 1.82211 0.00021 0.00000 -0.00518 -0.00517 1.81693 D17 0.00519 0.00001 0.00000 -0.00129 -0.00129 0.00390 D18 -0.84849 0.00094 0.00000 0.00555 0.00549 -0.84299 D19 -2.95518 0.00075 0.00000 0.00432 0.00423 -2.95095 D20 1.21420 0.00045 0.00000 0.00133 0.00127 1.21547 D21 1.09602 -0.00003 0.00000 0.00107 0.00110 1.09712 D22 -1.01068 -0.00022 0.00000 -0.00016 -0.00015 -1.01083 D23 -3.12449 -0.00053 0.00000 -0.00314 -0.00312 -3.12761 D24 -2.93336 0.00013 0.00000 0.00012 0.00012 -2.93324 D25 1.24313 -0.00006 0.00000 -0.00111 -0.00114 1.24200 D26 -0.87067 -0.00036 0.00000 -0.00410 -0.00410 -0.87477 D27 0.04617 0.00205 0.00000 0.03791 0.03796 0.08413 D28 -3.01296 -0.00310 0.00000 -0.06591 -0.06598 -3.07894 D29 2.75063 0.00248 0.00000 0.04375 0.04383 2.79446 D30 -0.30850 -0.00266 0.00000 -0.06008 -0.06011 -0.36861 D31 -1.88468 0.00201 0.00000 0.03762 0.03766 -1.84702 D32 1.33937 -0.00314 0.00000 -0.06621 -0.06628 1.27309 D33 -1.10588 0.00003 0.00000 0.00118 0.00116 -1.10472 D34 1.00098 0.00022 0.00000 0.00257 0.00256 1.00353 D35 3.11443 0.00054 0.00000 0.00558 0.00556 3.11999 D36 0.83924 -0.00094 0.00000 -0.00302 -0.00296 0.83628 D37 2.94609 -0.00075 0.00000 -0.00163 -0.00157 2.94453 D38 -1.22364 -0.00044 0.00000 0.00138 0.00143 -1.22221 D39 2.92553 -0.00009 0.00000 0.00161 0.00163 2.92716 D40 -1.25080 0.00010 0.00000 0.00300 0.00302 -1.24778 D41 0.86265 0.00041 0.00000 0.00601 0.00602 0.86868 D42 -0.08221 -0.00326 0.00000 -0.06101 -0.06081 -0.14302 D43 2.98548 0.00150 0.00000 0.03246 0.03223 3.01771 D44 2.21467 -0.00066 0.00000 -0.00730 -0.00729 2.20738 D45 -2.04304 -0.00011 0.00000 0.00175 0.00176 -2.04128 D46 -0.00431 0.00001 0.00000 0.00183 0.00183 -0.00248 D47 -2.02957 -0.00053 0.00000 -0.00762 -0.00762 -2.03719 D48 -0.00410 0.00001 0.00000 0.00142 0.00142 -0.00268 D49 2.03463 0.00013 0.00000 0.00151 0.00150 2.03613 D50 -0.00283 0.00000 0.00000 0.00125 0.00124 -0.00158 D51 2.02264 0.00055 0.00000 0.01029 0.01029 2.03293 D52 -2.22181 0.00067 0.00000 0.01038 0.01037 -2.21144 D53 1.16893 -0.00014 0.00000 0.00128 0.00130 1.17023 D54 -0.58322 0.00039 0.00000 0.00622 0.00623 -0.57699 D55 2.98024 -0.00045 0.00000 -0.00398 -0.00395 2.97629 D56 -1.05024 0.00025 0.00000 0.00959 0.00959 -1.04065 D57 -2.80239 0.00078 0.00000 0.01453 0.01452 -2.78786 D58 0.76107 -0.00006 0.00000 0.00433 0.00434 0.76541 D59 -3.06517 0.00056 0.00000 0.01078 0.01079 -3.05438 D60 1.46587 0.00109 0.00000 0.01572 0.01572 1.48159 D61 -1.25386 0.00025 0.00000 0.00552 0.00554 -1.24832 D62 -1.17186 0.00022 0.00000 0.00011 0.00009 -1.17177 D63 0.58886 -0.00041 0.00000 -0.00930 -0.00931 0.57955 D64 -2.98408 0.00048 0.00000 0.00482 0.00479 -2.97928 D65 3.06312 -0.00052 0.00000 -0.00943 -0.00944 3.05368 D66 -1.45934 -0.00115 0.00000 -0.01884 -0.01884 -1.47819 D67 1.25090 -0.00026 0.00000 -0.00472 -0.00474 1.24616 D68 1.04792 -0.00021 0.00000 -0.00843 -0.00843 1.03948 D69 2.80864 -0.00084 0.00000 -0.01784 -0.01783 2.79080 D70 -0.76430 0.00005 0.00000 -0.00372 -0.00373 -0.76803 D71 1.17304 -0.00031 0.00000 0.00177 0.00175 1.17479 D72 -1.69721 -0.00072 0.00000 -0.01326 -0.01326 -1.71047 D73 -0.62640 0.00060 0.00000 0.01073 0.01073 -0.61567 D74 2.78654 0.00020 0.00000 -0.00429 -0.00428 2.78226 D75 2.96270 -0.00016 0.00000 -0.00218 -0.00222 2.96048 D76 0.09246 -0.00056 0.00000 -0.01721 -0.01724 0.07522 D77 -2.87173 -0.00046 0.00000 -0.01475 -0.01473 -2.88646 D78 0.00330 -0.00004 0.00000 -0.00248 -0.00248 0.00082 D79 0.00061 -0.00001 0.00000 0.00040 0.00040 0.00101 D80 2.87564 0.00040 0.00000 0.01266 0.01265 2.88829 D81 -1.16827 0.00027 0.00000 -0.00217 -0.00216 -1.17043 D82 0.62073 -0.00057 0.00000 -0.00654 -0.00653 0.61420 D83 -2.95820 0.00014 0.00000 0.00228 0.00231 -2.95590 D84 1.70471 0.00065 0.00000 0.00997 0.00997 1.71468 D85 -2.78947 -0.00019 0.00000 0.00560 0.00559 -2.78388 D86 -0.08522 0.00052 0.00000 0.01441 0.01443 -0.07079 Item Value Threshold Converged? Maximum Force 0.003870 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.086240 0.001800 NO RMS Displacement 0.017300 0.001200 NO Predicted change in Energy=-1.381139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422682 1.146556 -0.218990 2 6 0 0.356509 0.687057 -1.142037 3 6 0 0.359237 -0.685678 -1.141884 4 6 0 1.423992 -1.141670 -0.216623 5 8 0 1.944580 0.003757 0.386914 6 1 0 0.040451 1.322619 -1.934579 7 1 0 0.041862 -1.323757 -1.931585 8 8 0 1.816301 -2.234768 0.048331 9 8 0 1.816088 2.240843 0.039209 10 6 0 -0.938723 -0.782512 1.453825 11 6 0 -0.935044 0.776799 1.454115 12 6 0 -1.382589 1.361670 0.123909 13 6 0 -2.324129 0.701710 -0.619938 14 6 0 -2.327977 -0.697704 -0.620104 15 1 0 -1.660856 1.115595 2.186301 16 1 0 0.019101 1.175205 1.763323 17 1 0 0.013991 -1.186026 1.760424 18 1 0 -1.664077 -1.118778 2.187737 19 1 0 -1.253769 2.422348 0.010003 20 1 0 -2.887279 1.228596 -1.366982 21 1 0 -2.893312 -1.221238 -1.367911 22 6 0 -1.391169 -1.363285 0.123978 23 1 0 -1.265601 -2.423878 0.006546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483199 0.000000 3 C 2.310786 1.372738 0.000000 4 C 2.288227 2.310877 1.482478 0.000000 5 O 1.394807 2.307934 2.307782 1.395446 0.000000 6 H 2.210160 1.063933 2.182486 3.307307 3.279395 7 H 3.307883 2.183062 1.063719 2.210098 3.279949 8 O 3.414637 3.476353 2.437073 1.191205 2.267617 9 O 1.191175 2.437204 3.475906 3.414759 2.267589 10 C 3.477908 3.252039 2.903753 2.915787 3.173319 11 C 2.914597 2.901064 3.248571 3.469429 3.166819 12 C 2.834326 2.254370 2.971165 3.776185 3.603214 13 C 3.794370 2.731048 3.065571 4.196323 4.441032 14 C 4.198765 3.065362 2.737429 3.799628 4.445320 15 H 3.910830 3.915513 4.289776 4.515039 4.180089 16 H 2.429079 2.965342 3.466815 3.355863 2.640883 17 H 3.368001 3.471316 2.965288 2.428741 2.651280 18 H 4.522406 4.293158 3.920172 3.913776 4.186342 19 H 2.973798 2.632761 3.686253 4.463629 4.027540 20 H 4.460985 3.296366 3.775577 5.052578 5.284245 21 H 5.055124 3.775440 3.304086 4.468883 5.290106 22 C 3.786119 2.976757 2.263952 2.844338 3.614577 23 H 4.475012 3.691667 2.642031 2.987938 4.042691 6 7 8 9 10 6 H 0.000000 7 H 2.646378 0.000000 8 O 4.443037 2.810452 0.000000 9 O 2.809245 4.442778 4.475620 0.000000 10 C 4.107510 3.565879 3.416814 4.327909 0.000000 11 C 3.568299 4.102395 4.314587 3.422588 1.559315 12 C 2.502786 3.669555 4.813832 3.318381 2.561876 13 C 2.775797 3.379474 5.119829 4.465960 2.902198 14 C 3.379201 2.779939 4.470393 5.122794 2.497679 15 H 4.463066 5.080026 5.280764 4.238553 2.158890 16 H 3.700900 4.460681 4.218891 2.708748 2.201334 17 H 4.466211 3.694682 2.698045 4.237164 1.079115 18 H 5.085206 4.463301 4.235036 5.292899 1.085284 19 H 2.581823 4.413811 5.578130 3.075357 3.529165 20 H 2.983724 3.925959 6.010131 5.012352 3.974717 21 H 3.924192 2.990566 5.021299 6.012024 3.460505 22 C 3.674408 2.506089 3.324616 4.825290 1.520033 23 H 4.417010 2.583811 3.087981 5.590840 2.212589 11 12 13 14 15 11 C 0.000000 12 C 1.520467 0.000000 13 C 2.497377 1.369435 0.000000 14 C 2.901173 2.385023 1.399419 0.000000 15 H 1.085211 2.095578 2.913110 3.407199 0.000000 16 H 1.079226 2.164990 3.375627 3.833704 1.733413 17 H 2.201629 3.334572 3.833597 3.374934 2.878183 18 H 2.159376 3.239019 3.410701 2.915825 2.234376 19 H 2.212437 1.074526 2.122049 3.359416 2.570913 20 H 3.460337 2.122394 1.073696 2.140392 3.760678 21 H 3.973764 3.343535 2.140365 1.073735 4.428561 22 C 2.560718 2.724969 2.384959 1.369038 3.235855 23 H 3.528323 3.789174 3.358908 2.121559 4.175575 16 17 18 19 20 16 H 0.000000 17 H 2.361238 0.000000 18 H 2.876730 1.732925 0.000000 19 H 2.499939 4.206132 4.177374 0.000000 20 H 4.271850 4.901880 4.431976 2.447343 0.000000 21 H 4.902011 4.270846 3.763529 4.226401 2.449842 22 C 3.334704 2.164221 2.096035 3.789840 3.343524 23 H 4.205963 2.499144 2.572871 4.846242 4.225753 21 22 23 21 H 0.000000 22 C 2.121872 0.000000 23 H 2.446410 1.074437 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 -1.443935 -1.140400 -0.200990 2 6 0 -0.387188 -0.688143 -1.138343 3 6 0 -0.384326 0.684586 -1.142471 4 6 0 -1.435902 1.147808 -0.205799 5 8 0 -1.953780 0.006402 0.407606 6 1 0 -0.083367 -1.327446 -1.932659 7 1 0 -0.073970 1.318909 -1.937966 8 8 0 -1.820512 2.243323 0.060457 9 8 0 -1.838626 -2.232257 0.065401 10 6 0 0.945443 0.784116 1.436984 11 6 0 0.935421 -0.775158 1.442220 12 6 0 1.364395 -1.365975 0.108527 13 6 0 2.299511 -0.712192 -0.648757 14 6 0 2.309053 0.687186 -0.653369 15 1 0 1.668687 -1.114666 2.166608 16 1 0 -0.016512 -1.168683 1.764230 17 1 0 -0.001826 1.192487 1.753848 18 1 0 1.681019 1.119669 2.160982 19 1 0 1.229886 -2.426462 -0.000473 20 1 0 2.851398 -1.243696 -1.400918 21 1 0 2.867391 1.206078 -1.409621 22 6 0 1.384067 1.358910 0.099927 23 1 0 1.261400 2.419641 -0.019306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2036124 0.8986393 0.6852158 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 824.0273555878 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000526 0.004266 -0.000823 Ang= -0.50 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) = -605.603507986 A.U. after 12 cycles NFock= 12 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 -0.001128008 0.000064395 -0.000164825 2 6 0.000343734 0.001262778 -0.000225261 3 6 0.000115468 -0.001370771 -0.000037649 4 6 -0.001526747 -0.000040886 0.000279481 5 8 0.001699548 -0.000005356 -0.000402250 6 1 -0.000028093 -0.000573811 0.000106529 7 1 0.000000404 0.000570977 -0.000039723 8 8 -0.000114278 0.000372750 0.000059655 9 8 -0.000292451 -0.000370024 0.000253177 10 6 -0.000992889 0.000107559 -0.000075152 11 6 -0.001003104 -0.000040826 0.000018177 12 6 0.000714755 0.000899453 0.001585181 13 6 0.000061963 -0.001729150 -0.001291867 14 6 0.000121978 0.001740369 -0.001481659 15 1 0.000654071 0.000570747 -0.000164322 16 1 -0.000250626 -0.000127414 -0.000313074 17 1 -0.000149088 0.000087493 -0.000322528 18 1 0.000588082 -0.000510477 -0.000225958 19 1 0.000076356 -0.000388259 -0.000061747 20 1 0.000028983 -0.000093602 0.000501223 21 1 0.000027372 0.000125656 0.000516556 22 6 0.000995460 -0.000885772 0.001477972 23 1 0.000057110 0.000334171 0.000008065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740369 RMS 0.000699973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219079 RMS 0.000265870 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04325 0.00773 0.00828 0.01014 0.01151 Eigenvalues --- 0.01910 0.02186 0.02433 0.02513 0.02872 Eigenvalues --- 0.03385 0.03674 0.03804 0.03808 0.03857 Eigenvalues --- 0.04761 0.05156 0.05209 0.05260 0.05473 Eigenvalues --- 0.07153 0.07199 0.07518 0.07535 0.08189 Eigenvalues --- 0.08651 0.08954 0.09519 0.10254 0.11097 Eigenvalues --- 0.11644 0.12893 0.13288 0.14533 0.15540 Eigenvalues --- 0.15610 0.20166 0.23587 0.25012 0.26049 Eigenvalues --- 0.27830 0.30735 0.30875 0.30916 0.31166 Eigenvalues --- 0.31278 0.31408 0.32528 0.33274 0.33423 Eigenvalues --- 0.33503 0.33713 0.33897 0.34668 0.35143 Eigenvalues --- 0.36570 0.39452 0.42774 0.45131 0.45157 Eigenvalues --- 0.51833 0.95629 0.95818 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D10 D73 1 -0.56994 -0.54835 0.14975 0.14186 -0.14077 D54 D12 D63 D74 D85 1 -0.14018 -0.13824 0.13430 -0.12993 0.12916 RFO step: Lambda0=3.420489986D-06 Lambda=-1.37068728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00480069 RMS(Int)= 0.00004104 Iteration 2 RMS(Cart)= 0.00004964 RMS(Int)= 0.00001414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80284 -0.00058 0.00000 -0.00246 -0.00246 2.80038 R2 2.63580 0.00024 0.00000 0.00098 0.00098 2.63679 R3 2.25099 -0.00038 0.00000 -0.00037 -0.00037 2.25062 R4 2.59410 0.00029 0.00000 -0.00002 -0.00002 2.59408 R5 2.01054 -0.00041 0.00000 -0.00146 -0.00146 2.00908 R6 4.26014 -0.00024 0.00000 0.00290 0.00290 4.26304 R7 2.80148 -0.00058 0.00000 -0.00213 -0.00213 2.79934 R8 2.01014 -0.00031 0.00000 -0.00127 -0.00127 2.00887 R9 4.27825 -0.00046 0.00000 -0.00467 -0.00467 4.27358 R10 2.63701 0.00022 0.00000 0.00074 0.00074 2.63775 R11 2.25105 -0.00037 0.00000 -0.00037 -0.00037 2.25068 R12 2.94668 0.00040 0.00000 -0.00016 -0.00017 2.94651 R13 2.03923 -0.00026 0.00000 -0.00087 -0.00087 2.03836 R14 2.05089 -0.00039 0.00000 -0.00126 -0.00126 2.04963 R15 2.87245 -0.00064 0.00000 -0.00203 -0.00203 2.87041 R16 2.87327 -0.00061 0.00000 -0.00235 -0.00235 2.87091 R17 2.05075 -0.00037 0.00000 -0.00119 -0.00119 2.04956 R18 2.03944 -0.00036 0.00000 -0.00105 -0.00105 2.03839 R19 2.58786 0.00066 0.00000 0.00020 0.00020 2.58806 R20 2.03056 -0.00037 0.00000 -0.00109 -0.00109 2.02947 R21 2.64452 -0.00122 0.00000 -0.00195 -0.00195 2.64257 R22 2.02899 -0.00041 0.00000 -0.00124 -0.00124 2.02775 R23 2.02907 -0.00044 0.00000 -0.00126 -0.00126 2.02780 R24 2.58711 0.00074 0.00000 0.00046 0.00046 2.58757 R25 2.03039 -0.00032 0.00000 -0.00100 -0.00100 2.02939 A1 1.86030 0.00028 0.00000 0.00157 0.00150 1.86181 A2 2.28751 -0.00001 0.00000 -0.00039 -0.00036 2.28715 A3 2.13524 -0.00027 0.00000 -0.00125 -0.00122 2.13402 A4 1.88421 -0.00002 0.00000 0.00059 0.00056 1.88477 A5 2.08525 0.00015 0.00000 0.00248 0.00250 2.08775 A6 1.68339 -0.00014 0.00000 0.00139 0.00140 1.68479 A7 2.21185 -0.00007 0.00000 -0.00114 -0.00114 2.21072 A8 1.87624 -0.00004 0.00000 -0.00049 -0.00049 1.87575 A9 1.58118 0.00008 0.00000 -0.00417 -0.00418 1.57700 A10 1.88503 -0.00005 0.00000 0.00029 0.00026 1.88529 A11 2.21327 -0.00010 0.00000 -0.00186 -0.00185 2.21142 A12 1.87321 0.00000 0.00000 0.00085 0.00085 1.87406 A13 2.08649 0.00019 0.00000 0.00221 0.00223 2.08872 A14 1.68532 -0.00017 0.00000 0.00066 0.00067 1.68598 A15 1.57568 0.00009 0.00000 -0.00232 -0.00233 1.57335 A16 1.86023 0.00030 0.00000 0.00163 0.00156 1.86178 A17 2.28845 -0.00002 0.00000 -0.00055 -0.00052 2.28793 A18 2.13432 -0.00027 0.00000 -0.00101 -0.00098 2.13334 A19 1.92310 -0.00042 0.00000 -0.00034 -0.00044 1.92266 A20 1.95174 0.00002 0.00000 -0.00176 -0.00177 1.94997 A21 1.88735 0.00034 0.00000 0.00626 0.00625 1.89360 A22 1.96378 0.00004 0.00000 0.00078 0.00078 1.96456 A23 1.85675 -0.00010 0.00000 -0.00223 -0.00222 1.85453 A24 1.94818 -0.00020 0.00000 -0.00386 -0.00386 1.94432 A25 1.84866 -0.00010 0.00000 0.00122 0.00120 1.84986 A26 1.96471 -0.00005 0.00000 0.00025 0.00025 1.96496 A27 1.88677 0.00041 0.00000 0.00673 0.00672 1.89349 A28 1.95120 0.00002 0.00000 -0.00173 -0.00174 1.94947 A29 1.84763 -0.00008 0.00000 0.00185 0.00183 1.84946 A30 1.94861 -0.00014 0.00000 -0.00409 -0.00410 1.94451 A31 1.85746 -0.00015 0.00000 -0.00250 -0.00250 1.85496 A32 1.72046 0.00041 0.00000 -0.00044 -0.00044 1.72002 A33 1.65204 -0.00046 0.00000 -0.00438 -0.00438 1.64766 A34 1.71467 -0.00010 0.00000 -0.00078 -0.00078 1.71389 A35 2.08542 -0.00002 0.00000 0.00130 0.00130 2.08671 A36 2.02324 0.00002 0.00000 0.00069 0.00068 2.02392 A37 2.09504 0.00007 0.00000 0.00040 0.00039 2.09543 A38 2.07587 0.00011 0.00000 0.00070 0.00069 2.07657 A39 2.09676 -0.00010 0.00000 -0.00016 -0.00016 2.09660 A40 2.08196 0.00004 0.00000 0.00068 0.00068 2.08264 A41 2.08187 0.00004 0.00000 0.00074 0.00074 2.08261 A42 2.07627 0.00008 0.00000 0.00042 0.00042 2.07668 A43 2.09643 -0.00007 0.00000 0.00008 0.00007 2.09651 A44 1.71599 0.00042 0.00000 0.00135 0.00136 1.71735 A45 1.65054 -0.00043 0.00000 -0.00354 -0.00355 1.64699 A46 1.71527 -0.00011 0.00000 -0.00118 -0.00118 1.71409 A47 2.08682 -0.00007 0.00000 0.00061 0.00061 2.08743 A48 2.02416 0.00004 0.00000 0.00026 0.00025 2.02441 A49 2.09494 0.00009 0.00000 0.00057 0.00057 2.09551 D1 -0.08852 0.00027 0.00000 0.01402 0.01403 -0.07449 D2 -2.79146 0.00021 0.00000 0.01054 0.01054 -2.78092 D3 1.84494 0.00017 0.00000 0.01418 0.01419 1.85913 D4 3.07090 0.00014 0.00000 0.01813 0.01813 3.08903 D5 0.36796 0.00007 0.00000 0.01464 0.01464 0.38260 D6 -1.27882 0.00003 0.00000 0.01829 0.01829 -1.26053 D7 0.14459 -0.00053 0.00000 -0.02279 -0.02278 0.12181 D8 -3.01291 -0.00041 0.00000 -0.02644 -0.02643 -3.03935 D9 0.00263 0.00003 0.00000 -0.00066 -0.00066 0.00197 D10 -2.66746 -0.00011 0.00000 -0.00282 -0.00282 -2.67027 D11 1.80269 -0.00018 0.00000 0.00053 0.00054 1.80323 D12 2.66473 0.00018 0.00000 0.00437 0.00437 2.66909 D13 -0.00537 0.00004 0.00000 0.00222 0.00222 -0.00315 D14 -1.81840 -0.00003 0.00000 0.00557 0.00557 -1.81283 D15 -1.79616 0.00021 0.00000 -0.00226 -0.00227 -1.79842 D16 1.81693 0.00007 0.00000 -0.00442 -0.00442 1.81252 D17 0.00390 0.00000 0.00000 -0.00107 -0.00107 0.00283 D18 -0.84299 -0.00006 0.00000 -0.00072 -0.00069 -0.84369 D19 -2.95095 0.00000 0.00000 -0.00099 -0.00097 -2.95192 D20 1.21547 0.00005 0.00000 -0.00030 -0.00028 1.21518 D21 1.09712 -0.00014 0.00000 0.00033 0.00033 1.09745 D22 -1.01083 -0.00009 0.00000 0.00006 0.00005 -1.01078 D23 -3.12761 -0.00004 0.00000 0.00075 0.00074 -3.12687 D24 -2.93324 -0.00020 0.00000 -0.00276 -0.00275 -2.93598 D25 1.24200 -0.00015 0.00000 -0.00303 -0.00303 1.23897 D26 -0.87477 -0.00010 0.00000 -0.00234 -0.00234 -0.87711 D27 0.08413 -0.00032 0.00000 -0.01291 -0.01292 0.07121 D28 -3.07894 -0.00001 0.00000 -0.00902 -0.00903 -3.08797 D29 2.79446 -0.00028 0.00000 -0.01218 -0.01219 2.78227 D30 -0.36861 0.00003 0.00000 -0.00830 -0.00830 -0.37691 D31 -1.84702 -0.00024 0.00000 -0.01415 -0.01416 -1.86119 D32 1.27309 0.00007 0.00000 -0.01027 -0.01027 1.26282 D33 -1.10472 0.00018 0.00000 0.00197 0.00197 -1.10274 D34 1.00353 0.00009 0.00000 0.00207 0.00207 1.00560 D35 3.11999 0.00007 0.00000 0.00166 0.00167 3.12165 D36 0.83628 0.00007 0.00000 0.00273 0.00271 0.83899 D37 2.94453 -0.00003 0.00000 0.00283 0.00281 2.94734 D38 -1.22221 -0.00005 0.00000 0.00242 0.00241 -1.21980 D39 2.92716 0.00026 0.00000 0.00470 0.00469 2.93185 D40 -1.24778 0.00016 0.00000 0.00479 0.00479 -1.24299 D41 0.86868 0.00014 0.00000 0.00439 0.00439 0.87306 D42 -0.14302 0.00055 0.00000 0.02239 0.02238 -0.12064 D43 3.01771 0.00027 0.00000 0.01892 0.01891 3.03662 D44 2.20738 -0.00022 0.00000 -0.00491 -0.00491 2.20248 D45 -2.04128 -0.00008 0.00000 0.00173 0.00173 -2.03955 D46 -0.00248 0.00000 0.00000 0.00182 0.00182 -0.00065 D47 -2.03719 -0.00011 0.00000 -0.00477 -0.00478 -2.04198 D48 -0.00268 0.00002 0.00000 0.00186 0.00186 -0.00082 D49 2.03613 0.00010 0.00000 0.00196 0.00195 2.03808 D50 -0.00158 0.00000 0.00000 0.00110 0.00110 -0.00048 D51 2.03293 0.00014 0.00000 0.00773 0.00774 2.04068 D52 -2.21144 0.00022 0.00000 0.00783 0.00783 -2.20361 D53 1.17023 -0.00016 0.00000 -0.00054 -0.00055 1.16968 D54 -0.57699 0.00012 0.00000 0.00266 0.00266 -0.57433 D55 2.97629 -0.00005 0.00000 -0.00110 -0.00110 2.97518 D56 -1.04065 -0.00006 0.00000 0.00433 0.00433 -1.03632 D57 -2.78786 0.00022 0.00000 0.00753 0.00753 -2.78033 D58 0.76541 0.00005 0.00000 0.00377 0.00377 0.76918 D59 -3.05438 0.00021 0.00000 0.00822 0.00822 -3.04616 D60 1.48159 0.00049 0.00000 0.01142 0.01142 1.49301 D61 -1.24832 0.00032 0.00000 0.00766 0.00766 -1.24066 D62 -1.17177 0.00020 0.00000 0.00067 0.00068 -1.17109 D63 0.57955 -0.00009 0.00000 -0.00441 -0.00441 0.57514 D64 -2.97928 0.00009 0.00000 0.00162 0.00162 -2.97766 D65 3.05368 -0.00022 0.00000 -0.00875 -0.00875 3.04492 D66 -1.47819 -0.00052 0.00000 -0.01384 -0.01384 -1.49203 D67 1.24616 -0.00033 0.00000 -0.00781 -0.00781 1.23835 D68 1.03948 0.00007 0.00000 -0.00478 -0.00478 1.03470 D69 2.79080 -0.00022 0.00000 -0.00987 -0.00987 2.78094 D70 -0.76803 -0.00004 0.00000 -0.00384 -0.00384 -0.77187 D71 1.17479 0.00025 0.00000 0.00123 0.00124 1.17602 D72 -1.71047 0.00006 0.00000 -0.00425 -0.00425 -1.71472 D73 -0.61567 0.00005 0.00000 0.00409 0.00409 -0.61157 D74 2.78226 -0.00013 0.00000 -0.00139 -0.00139 2.78087 D75 2.96048 -0.00013 0.00000 -0.00227 -0.00227 2.95822 D76 0.07522 -0.00032 0.00000 -0.00775 -0.00775 0.06747 D77 -2.88646 -0.00019 0.00000 -0.00568 -0.00568 -2.89213 D78 0.00082 0.00001 0.00000 -0.00025 -0.00025 0.00057 D79 0.00101 -0.00003 0.00000 -0.00036 -0.00036 0.00065 D80 2.88829 0.00017 0.00000 0.00506 0.00507 2.89335 D81 -1.17043 -0.00031 0.00000 -0.00300 -0.00301 -1.17344 D82 0.61420 -0.00010 0.00000 -0.00342 -0.00342 0.61078 D83 -2.95590 0.00006 0.00000 0.00042 0.00042 -2.95548 D84 1.71468 -0.00009 0.00000 0.00257 0.00257 1.71724 D85 -2.78388 0.00012 0.00000 0.00215 0.00215 -2.78172 D86 -0.07079 0.00028 0.00000 0.00599 0.00599 -0.06480 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.026758 0.001800 NO RMS Displacement 0.004800 0.001200 NO Predicted change in Energy=-6.732047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422832 1.145561 -0.219246 2 6 0 0.356548 0.686581 -1.140333 3 6 0 0.357941 -0.686145 -1.139994 4 6 0 1.422762 -1.143064 -0.217078 5 8 0 1.958740 0.002105 0.374260 6 1 0 0.036405 1.320908 -1.931185 7 1 0 0.036800 -1.322045 -1.929026 8 8 0 1.808310 -2.237141 0.052825 9 8 0 1.805848 2.240694 0.049851 10 6 0 -0.940730 -0.781430 1.454062 11 6 0 -0.937632 0.777793 1.454465 12 6 0 -1.384278 1.362464 0.125291 13 6 0 -2.321399 0.701022 -0.623005 14 6 0 -2.324162 -0.697363 -0.623427 15 1 0 -1.657046 1.122977 2.189043 16 1 0 0.018430 1.174584 1.757836 17 1 0 0.013736 -1.182673 1.756536 18 1 0 -1.660909 -1.124263 2.189049 19 1 0 -1.254628 2.422369 0.010583 20 1 0 -2.884738 1.227923 -1.368954 21 1 0 -2.889120 -1.221563 -1.370091 22 6 0 -1.390332 -1.362968 0.124814 23 1 0 -1.263107 -2.422862 0.007709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481900 0.000000 3 C 2.310177 1.372727 0.000000 4 C 2.288626 2.310155 1.481349 0.000000 5 O 1.395328 2.308575 2.308508 1.395837 0.000000 6 H 2.209901 1.063160 2.181199 3.306253 3.278672 7 H 3.306586 2.181480 1.063048 2.209908 3.279077 8 O 3.415448 3.475542 2.435565 1.191008 2.267194 9 O 1.190978 2.435626 3.475421 3.415819 2.267134 10 C 3.478459 3.250980 2.902542 2.917119 3.191681 11 C 2.916908 2.901068 3.248514 3.472061 3.187085 12 C 2.836480 2.255903 2.972049 3.778143 3.617780 13 C 3.792084 2.727496 3.061106 4.193349 4.450012 14 C 4.195199 3.060833 2.731418 3.795157 4.452851 15 H 3.909733 3.915322 4.291338 4.517696 4.198059 16 H 2.425291 2.958353 3.460491 3.353196 2.655898 17 H 3.363025 3.464604 2.958869 2.425299 2.664100 18 H 4.523433 4.293492 3.917938 3.911372 4.202859 19 H 2.975206 2.633146 3.686064 4.464590 4.039267 20 H 4.459122 3.294123 3.772405 5.050045 5.291569 21 H 5.051797 3.772024 3.298943 4.464072 5.295458 22 C 3.784836 2.975372 2.261479 2.842313 3.625179 23 H 4.472071 3.689163 2.638410 2.983673 4.049089 6 7 8 9 10 6 H 0.000000 7 H 2.642954 0.000000 8 O 4.442483 2.811296 0.000000 9 O 2.810950 4.442814 4.477836 0.000000 10 C 4.102989 3.562739 3.411712 4.318418 0.000000 11 C 3.564597 4.099615 4.312148 3.411701 1.559226 12 C 2.499832 3.666915 4.811967 3.309665 2.560986 13 C 2.766737 3.370399 5.113125 4.456175 2.901399 14 C 3.369856 2.769288 4.461565 5.112971 2.497381 15 H 4.459062 5.079934 5.278495 4.221027 2.163348 16 H 3.691966 4.452689 4.213146 2.692335 2.199604 17 H 4.457322 3.688268 2.689802 4.224202 1.078652 18 H 5.082920 4.458685 4.223438 5.283702 1.084619 19 H 2.578847 4.410273 5.576236 3.066115 3.527959 20 H 2.976210 3.918086 6.004400 5.004029 3.973171 21 H 3.916336 2.980522 5.012180 6.003848 3.459159 22 C 3.669592 2.501327 3.316726 4.817423 1.518956 23 H 4.411786 2.579243 3.077358 5.582922 2.211371 11 12 13 14 15 11 C 0.000000 12 C 1.519222 0.000000 13 C 2.497316 1.369544 0.000000 14 C 2.901066 2.384712 1.398388 0.000000 15 H 1.084580 2.095430 2.920107 3.415944 0.000000 16 H 1.078672 2.160577 3.371567 3.829143 1.730845 17 H 2.199949 3.330634 3.829279 3.371278 2.880034 18 H 2.163460 3.243368 3.416953 2.920988 2.247244 19 H 2.211314 1.073948 2.121902 3.358363 2.568277 20 H 3.459123 2.121851 1.073040 2.139341 3.765313 21 H 3.972889 3.343339 2.139341 1.073066 4.436475 22 C 2.560423 2.725439 2.384570 1.369283 3.242237 23 H 3.527496 3.789090 3.358041 2.121678 4.181672 16 17 18 19 20 16 H 0.000000 17 H 2.357262 0.000000 18 H 2.879379 1.730582 0.000000 19 H 2.496105 4.201598 4.182030 0.000000 20 H 4.267089 4.897020 4.437333 2.446852 0.000000 21 H 4.896866 4.266601 3.766358 4.225644 2.449490 22 C 3.330246 2.160191 2.095533 3.789491 3.343248 23 H 4.200821 2.495354 2.569602 4.845240 4.225295 21 22 23 21 H 0.000000 22 C 2.121581 0.000000 23 H 2.446502 1.073907 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 -1.441719 -1.142696 -0.204227 2 6 0 -0.385319 -0.686916 -1.138202 3 6 0 -0.384264 0.685810 -1.139786 4 6 0 -1.437549 1.145925 -0.205292 5 8 0 -1.968706 0.002546 0.393805 6 1 0 -0.075454 -1.322916 -1.931799 7 1 0 -0.071116 1.320033 -1.933367 8 8 0 -1.818008 2.241068 0.067495 9 8 0 -1.823555 -2.236763 0.070816 10 6 0 0.944422 0.782371 1.438978 11 6 0 0.938552 -0.776842 1.441619 12 6 0 1.368788 -1.364164 0.108208 13 6 0 2.298389 -0.705449 -0.651784 14 6 0 2.303637 0.692927 -0.654212 15 1 0 1.665778 -1.122296 2.168335 16 1 0 -0.014651 -1.171492 1.756559 17 1 0 -0.005774 1.185749 1.751877 18 1 0 1.673643 1.124932 2.165124 19 1 0 1.235937 -2.423993 -0.003500 20 1 0 2.852143 -1.234399 -1.403437 21 1 0 2.860875 1.215072 -1.408084 22 6 0 1.379690 1.361250 0.103812 23 1 0 1.253010 2.421207 -0.013314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2034793 0.8996715 0.6855398 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 824.1976950665 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000689 0.000152 -0.001094 Ang= -0.15 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) = -605.603580931 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000556029 -0.000181805 0.000252281 2 6 0.000101902 0.000459937 -0.000177343 3 6 -0.000270393 -0.000521785 0.000031371 4 6 -0.000027520 0.000225079 -0.000146778 5 8 0.000110533 -0.000037888 -0.000201043 6 1 0.000057522 -0.000091168 -0.000270095 7 1 0.000102756 0.000067417 -0.000323408 8 8 -0.000008818 -0.000181820 0.000222507 9 8 0.000208264 0.000206778 0.000063511 10 6 -0.000294570 0.000207453 -0.000126506 11 6 -0.000235553 -0.000187397 -0.000122083 12 6 0.000383311 0.000219128 0.000699313 13 6 -0.000209309 -0.000982883 -0.000400381 14 6 -0.000164681 0.001011867 -0.000527077 15 1 -0.000028719 0.000048811 0.000116679 16 1 0.000181547 0.000008283 0.000080494 17 1 0.000234708 0.000000339 0.000065853 18 1 -0.000057286 -0.000033860 0.000097286 19 1 0.000026135 0.000040963 -0.000006992 20 1 -0.000060430 0.000103131 -0.000007125 21 1 -0.000057439 -0.000084442 0.000004264 22 6 0.000579578 -0.000225211 0.000644232 23 1 -0.000015508 -0.000070928 0.000031039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011867 RMS 0.000292633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599811 RMS 0.000118169 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04778 0.00707 0.00818 0.00890 0.01276 Eigenvalues --- 0.01889 0.02185 0.02377 0.02497 0.02867 Eigenvalues --- 0.03381 0.03629 0.03770 0.03819 0.03862 Eigenvalues --- 0.04747 0.05157 0.05204 0.05247 0.05475 Eigenvalues --- 0.07122 0.07203 0.07516 0.07540 0.08222 Eigenvalues --- 0.08708 0.08930 0.09361 0.10248 0.10882 Eigenvalues --- 0.11672 0.12915 0.13121 0.14561 0.15556 Eigenvalues --- 0.15627 0.20171 0.23694 0.25012 0.26089 Eigenvalues --- 0.27900 0.30736 0.30875 0.30935 0.31166 Eigenvalues --- 0.31277 0.31419 0.32551 0.33276 0.33423 Eigenvalues --- 0.33514 0.33713 0.33948 0.34668 0.35157 Eigenvalues --- 0.36504 0.39453 0.42794 0.45152 0.45195 Eigenvalues --- 0.51614 0.95629 0.95899 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D10 D12 1 -0.56138 -0.55774 0.14560 0.14245 -0.13740 D54 D73 D85 D74 D63 1 -0.13642 -0.13524 0.13473 -0.13419 0.12868 RFO step: Lambda0=9.142444779D-07 Lambda=-1.98945253D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261844 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80038 -0.00006 0.00000 -0.00051 -0.00051 2.79987 R2 2.63679 0.00000 0.00000 0.00008 0.00008 2.63686 R3 2.25062 0.00027 0.00000 0.00041 0.00041 2.25103 R4 2.59408 0.00033 0.00000 0.00057 0.00057 2.59465 R5 2.00908 0.00013 0.00000 0.00036 0.00036 2.00944 R6 4.26304 0.00007 0.00000 0.00876 0.00876 4.27180 R7 2.79934 -0.00003 0.00000 0.00000 0.00000 2.79935 R8 2.00887 0.00017 0.00000 0.00045 0.00045 2.00931 R9 4.27358 -0.00002 0.00000 -0.00221 -0.00221 4.27137 R10 2.63775 -0.00004 0.00000 -0.00032 -0.00032 2.63743 R11 2.25068 0.00021 0.00000 0.00031 0.00031 2.25098 R12 2.94651 -0.00011 0.00000 -0.00081 -0.00081 2.94571 R13 2.03836 0.00023 0.00000 0.00082 0.00082 2.03917 R14 2.04963 0.00011 0.00000 0.00036 0.00036 2.05000 R15 2.87041 0.00004 0.00000 0.00017 0.00017 2.87058 R16 2.87091 0.00003 0.00000 -0.00033 -0.00033 2.87059 R17 2.04956 0.00011 0.00000 0.00038 0.00038 2.04994 R18 2.03839 0.00019 0.00000 0.00079 0.00079 2.03918 R19 2.58806 0.00054 0.00000 0.00055 0.00055 2.58861 R20 2.02947 0.00004 0.00000 0.00009 0.00009 2.02956 R21 2.64257 -0.00060 0.00000 -0.00112 -0.00112 2.64145 R22 2.02775 0.00009 0.00000 0.00024 0.00024 2.02799 R23 2.02780 0.00007 0.00000 0.00022 0.00022 2.02802 R24 2.58757 0.00060 0.00000 0.00090 0.00090 2.58847 R25 2.02939 0.00006 0.00000 0.00016 0.00016 2.02955 A1 1.86181 -0.00003 0.00000 -0.00007 -0.00009 1.86172 A2 2.28715 0.00013 0.00000 0.00054 0.00054 2.28769 A3 2.13402 -0.00009 0.00000 -0.00034 -0.00034 2.13368 A4 1.88477 -0.00001 0.00000 0.00033 0.00033 1.88509 A5 2.08775 0.00008 0.00000 0.00170 0.00170 2.08945 A6 1.68479 -0.00017 0.00000 -0.00260 -0.00259 1.68219 A7 2.21072 -0.00005 0.00000 -0.00092 -0.00092 2.20980 A8 1.87575 -0.00004 0.00000 -0.00107 -0.00107 1.87468 A9 1.57700 0.00016 0.00000 0.00119 0.00119 1.57819 A10 1.88529 -0.00004 0.00000 -0.00007 -0.00007 1.88522 A11 2.21142 -0.00003 0.00000 -0.00129 -0.00130 2.21012 A12 1.87406 -0.00005 0.00000 0.00061 0.00060 1.87466 A13 2.08872 0.00006 0.00000 0.00006 0.00006 2.08877 A14 1.68598 -0.00012 0.00000 -0.00143 -0.00143 1.68456 A15 1.57335 0.00018 0.00000 0.00324 0.00324 1.57659 A16 1.86178 -0.00002 0.00000 -0.00013 -0.00015 1.86164 A17 2.28793 0.00008 0.00000 -0.00001 -0.00002 2.28790 A18 2.13334 -0.00006 0.00000 -0.00002 -0.00004 2.13330 A19 1.92266 0.00013 0.00000 0.00087 0.00087 1.92353 A20 1.94997 -0.00006 0.00000 -0.00114 -0.00114 1.94883 A21 1.89360 -0.00001 0.00000 0.00020 0.00021 1.89381 A22 1.96456 0.00003 0.00000 0.00046 0.00046 1.96502 A23 1.85453 0.00001 0.00000 0.00000 0.00000 1.85453 A24 1.94432 0.00002 0.00000 0.00032 0.00032 1.94464 A25 1.84986 0.00001 0.00000 0.00021 0.00021 1.85007 A26 1.96496 -0.00001 0.00000 0.00009 0.00009 1.96505 A27 1.89349 0.00001 0.00000 0.00037 0.00037 1.89386 A28 1.94947 -0.00005 0.00000 -0.00081 -0.00081 1.94866 A29 1.84946 0.00002 0.00000 0.00072 0.00072 1.85018 A30 1.94451 0.00005 0.00000 -0.00015 -0.00015 1.94436 A31 1.85496 -0.00001 0.00000 -0.00013 -0.00013 1.85483 A32 1.72002 0.00020 0.00000 -0.00049 -0.00049 1.71953 A33 1.64766 -0.00018 0.00000 -0.00298 -0.00297 1.64469 A34 1.71389 -0.00003 0.00000 0.00060 0.00060 1.71449 A35 2.08671 0.00001 0.00000 0.00099 0.00099 2.08770 A36 2.02392 -0.00001 0.00000 0.00039 0.00039 2.02431 A37 2.09543 0.00001 0.00000 -0.00017 -0.00017 2.09526 A38 2.07657 0.00001 0.00000 0.00034 0.00034 2.07691 A39 2.09660 -0.00006 0.00000 -0.00052 -0.00052 2.09608 A40 2.08264 0.00007 0.00000 0.00059 0.00059 2.08324 A41 2.08261 0.00007 0.00000 0.00065 0.00065 2.08326 A42 2.07668 0.00000 0.00000 0.00011 0.00011 2.07679 A43 2.09651 -0.00005 0.00000 -0.00039 -0.00039 2.09611 A44 1.71735 0.00022 0.00000 0.00241 0.00241 1.71976 A45 1.64699 -0.00017 0.00000 -0.00193 -0.00193 1.64506 A46 1.71409 -0.00003 0.00000 -0.00018 -0.00018 1.71391 A47 2.08743 -0.00003 0.00000 0.00014 0.00014 2.08758 A48 2.02441 0.00000 0.00000 0.00007 0.00006 2.02448 A49 2.09551 0.00002 0.00000 -0.00030 -0.00030 2.09520 D1 -0.07449 0.00010 0.00000 0.00743 0.00743 -0.06706 D2 -2.78092 0.00009 0.00000 0.00549 0.00548 -2.77544 D3 1.85913 -0.00001 0.00000 0.00534 0.00534 1.86448 D4 3.08903 -0.00001 0.00000 0.00057 0.00057 3.08960 D5 0.38260 -0.00001 0.00000 -0.00138 -0.00139 0.38122 D6 -1.26053 -0.00012 0.00000 -0.00152 -0.00153 -1.26205 D7 0.12181 -0.00010 0.00000 -0.00778 -0.00779 0.11402 D8 -3.03935 0.00000 0.00000 -0.00165 -0.00165 -3.04100 D9 0.00197 -0.00005 0.00000 -0.00420 -0.00421 -0.00223 D10 -2.67027 -0.00004 0.00000 -0.00138 -0.00138 -2.67165 D11 1.80323 -0.00022 0.00000 -0.00559 -0.00559 1.79764 D12 2.66909 0.00000 0.00000 -0.00121 -0.00121 2.66789 D13 -0.00315 0.00001 0.00000 0.00162 0.00162 -0.00153 D14 -1.81283 -0.00017 0.00000 -0.00259 -0.00259 -1.81543 D15 -1.79842 0.00016 0.00000 -0.00098 -0.00098 -1.79940 D16 1.81252 0.00017 0.00000 0.00185 0.00185 1.81436 D17 0.00283 -0.00001 0.00000 -0.00237 -0.00237 0.00047 D18 -0.84369 0.00001 0.00000 0.00253 0.00253 -0.84115 D19 -2.95192 0.00001 0.00000 0.00226 0.00226 -2.94966 D20 1.21518 0.00005 0.00000 0.00296 0.00296 1.21815 D21 1.09745 -0.00008 0.00000 0.00163 0.00163 1.09908 D22 -1.01078 -0.00008 0.00000 0.00136 0.00136 -1.00943 D23 -3.12687 -0.00004 0.00000 0.00207 0.00207 -3.12480 D24 -2.93598 -0.00008 0.00000 0.00085 0.00085 -2.93514 D25 1.23897 -0.00008 0.00000 0.00057 0.00057 1.23954 D26 -0.87711 -0.00004 0.00000 0.00128 0.00128 -0.87584 D27 0.07121 -0.00002 0.00000 -0.00048 -0.00048 0.07073 D28 -3.08797 -0.00009 0.00000 -0.01133 -0.01133 -3.09930 D29 2.78227 -0.00006 0.00000 -0.00350 -0.00350 2.77877 D30 -0.37691 -0.00013 0.00000 -0.01435 -0.01435 -0.39126 D31 -1.86119 0.00009 0.00000 -0.00056 -0.00056 -1.86174 D32 1.26282 0.00002 0.00000 -0.01141 -0.01140 1.25142 D33 -1.10274 0.00011 0.00000 0.00290 0.00290 -1.09984 D34 1.00560 0.00008 0.00000 0.00306 0.00305 1.00866 D35 3.12165 0.00006 0.00000 0.00230 0.00230 3.12395 D36 0.83899 0.00001 0.00000 0.00244 0.00244 0.84143 D37 2.94734 -0.00002 0.00000 0.00259 0.00259 2.94992 D38 -1.21980 -0.00004 0.00000 0.00183 0.00183 -1.21797 D39 2.93185 0.00008 0.00000 0.00284 0.00284 2.93469 D40 -1.24299 0.00006 0.00000 0.00299 0.00299 -1.24000 D41 0.87306 0.00004 0.00000 0.00223 0.00223 0.87529 D42 -0.12064 0.00007 0.00000 0.00528 0.00528 -0.11536 D43 3.03662 0.00013 0.00000 0.01495 0.01495 3.05157 D44 2.20248 0.00001 0.00000 0.00106 0.00106 2.20353 D45 -2.03955 0.00004 0.00000 0.00224 0.00224 -2.03731 D46 -0.00065 0.00000 0.00000 0.00183 0.00183 0.00118 D47 -2.04198 -0.00002 0.00000 0.00053 0.00053 -2.04145 D48 -0.00082 0.00001 0.00000 0.00170 0.00170 0.00089 D49 2.03808 -0.00003 0.00000 0.00130 0.00130 2.03938 D50 -0.00048 0.00001 0.00000 0.00119 0.00119 0.00070 D51 2.04068 0.00004 0.00000 0.00236 0.00236 2.04304 D52 -2.20361 0.00000 0.00000 0.00196 0.00196 -2.20165 D53 1.16968 -0.00006 0.00000 0.00004 0.00004 1.16972 D54 -0.57433 0.00002 0.00000 0.00082 0.00082 -0.57351 D55 2.97518 0.00002 0.00000 0.00114 0.00114 2.97633 D56 -1.03632 -0.00001 0.00000 0.00095 0.00095 -1.03537 D57 -2.78033 0.00007 0.00000 0.00173 0.00173 -2.77860 D58 0.76918 0.00007 0.00000 0.00205 0.00205 0.77124 D59 -3.04616 -0.00004 0.00000 0.00067 0.00067 -3.04549 D60 1.49301 0.00004 0.00000 0.00146 0.00146 1.49447 D61 -1.24066 0.00003 0.00000 0.00178 0.00178 -1.23888 D62 -1.17109 0.00007 0.00000 0.00067 0.00067 -1.17042 D63 0.57514 -0.00002 0.00000 -0.00288 -0.00288 0.57227 D64 -2.97766 0.00000 0.00000 0.00015 0.00015 -2.97752 D65 3.04492 0.00005 0.00000 -0.00028 -0.00028 3.04464 D66 -1.49203 -0.00004 0.00000 -0.00383 -0.00383 -1.49586 D67 1.23835 -0.00002 0.00000 -0.00080 -0.00080 1.23754 D68 1.03470 0.00003 0.00000 -0.00046 -0.00046 1.03425 D69 2.78094 -0.00006 0.00000 -0.00400 -0.00401 2.77693 D70 -0.77187 -0.00004 0.00000 -0.00098 -0.00098 -0.77285 D71 1.17602 0.00014 0.00000 0.00053 0.00053 1.17656 D72 -1.71472 0.00007 0.00000 -0.00139 -0.00139 -1.71612 D73 -0.61157 0.00001 0.00000 0.00268 0.00268 -0.60889 D74 2.78087 -0.00005 0.00000 0.00076 0.00076 2.78163 D75 2.95822 0.00000 0.00000 -0.00061 -0.00061 2.95761 D76 0.06747 -0.00007 0.00000 -0.00254 -0.00254 0.06494 D77 -2.89213 -0.00007 0.00000 -0.00229 -0.00229 -2.89443 D78 0.00057 0.00001 0.00000 -0.00070 -0.00070 -0.00012 D79 0.00065 -0.00002 0.00000 -0.00055 -0.00055 0.00010 D80 2.89335 0.00006 0.00000 0.00105 0.00105 2.89441 D81 -1.17344 -0.00019 0.00000 -0.00299 -0.00299 -1.17643 D82 0.61078 -0.00004 0.00000 -0.00131 -0.00131 0.60947 D83 -2.95548 -0.00004 0.00000 -0.00155 -0.00155 -2.95702 D84 1.71724 -0.00009 0.00000 -0.00123 -0.00123 1.71601 D85 -2.78172 0.00005 0.00000 0.00046 0.00046 -2.78127 D86 -0.06480 0.00005 0.00000 0.00022 0.00022 -0.06458 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.015725 0.001800 NO RMS Displacement 0.002617 0.001200 NO Predicted change in Energy=-9.501425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421078 1.144343 -0.217379 2 6 0 0.357543 0.686809 -1.141922 3 6 0 0.357170 -0.686221 -1.142251 4 6 0 1.422275 -1.144868 -0.220516 5 8 0 1.960447 -0.000605 0.370182 6 1 0 0.038169 1.321262 -1.933238 7 1 0 0.036335 -1.320358 -1.933141 8 8 0 1.799989 -2.240165 0.056147 9 8 0 1.804512 2.238975 0.054110 10 6 0 -0.939781 -0.779868 1.454821 11 6 0 -0.938583 0.778931 1.455543 12 6 0 -1.386653 1.363393 0.126954 13 6 0 -2.321063 0.700169 -0.623685 14 6 0 -2.321711 -0.697627 -0.624445 15 1 0 -1.657166 1.123531 2.191508 16 1 0 0.018084 1.176168 1.757908 17 1 0 0.015848 -1.179024 1.757924 18 1 0 -1.659576 -1.124001 2.189862 19 1 0 -1.258356 2.423490 0.012038 20 1 0 -2.884654 1.227015 -1.369666 21 1 0 -2.885714 -1.223168 -1.371055 22 6 0 -1.387819 -1.362364 0.125363 23 1 0 -1.260102 -2.422355 0.008922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481629 0.000000 3 C 2.310466 1.373030 0.000000 4 C 2.289213 2.310343 1.481351 0.000000 5 O 1.395368 2.308310 2.308251 1.395669 0.000000 6 H 2.210862 1.063349 2.181149 3.306200 3.278449 7 H 3.306979 2.181266 1.063284 2.210139 3.278606 8 O 3.416618 3.476089 2.435698 1.191170 2.267155 9 O 1.191196 2.435864 3.476040 3.416419 2.267143 10 C 3.474549 3.252271 2.904416 2.918782 3.192962 11 C 2.915509 2.904351 3.251797 3.476181 3.192187 12 C 2.837235 2.260538 2.975352 3.781824 3.622531 13 C 3.790250 2.728311 3.060052 4.192766 4.450863 14 C 4.191304 3.059877 2.728489 3.792178 4.451067 15 H 3.908805 3.919379 4.294962 4.521775 4.203335 16 H 2.423048 2.960358 3.463292 3.357547 2.661456 17 H 3.357756 3.465140 2.961481 2.427639 2.663825 18 H 4.520024 4.295181 3.919425 3.912565 4.204499 19 H 2.977955 2.637956 3.689527 4.469121 4.045391 20 H 4.458019 3.294773 3.771155 5.049358 5.292365 21 H 5.048221 3.770839 3.294990 4.459668 5.292621 22 C 3.780338 2.975132 2.260310 2.839642 3.622873 23 H 4.467805 3.688919 2.637220 2.979894 4.045655 6 7 8 9 10 6 H 0.000000 7 H 2.641621 0.000000 8 O 4.443582 2.813146 0.000000 9 O 2.812778 4.443476 4.479143 0.000000 10 C 4.104884 3.566962 3.405157 4.313531 0.000000 11 C 3.568193 4.103738 4.309644 3.408858 1.558800 12 C 2.505251 3.670342 4.810960 3.309907 2.560565 13 C 2.768873 3.369648 5.107916 4.455076 2.901489 14 C 3.370146 2.767826 4.453206 5.109774 2.497968 15 H 4.463943 5.084611 5.275048 4.218519 2.163394 16 H 3.694051 4.456099 4.212185 2.687715 2.198964 17 H 4.458319 3.693827 2.684255 4.217230 1.079084 18 H 5.085430 4.462491 4.215110 5.279295 1.084812 19 H 2.584566 4.413201 5.577194 3.068710 3.527692 20 H 2.978152 3.916477 6.000013 5.003947 3.973391 21 H 3.916537 2.977206 5.002700 6.001313 3.459588 22 C 3.670575 2.503481 3.307181 4.813076 1.519045 23 H 4.412727 2.582006 3.065874 5.578701 2.211560 11 12 13 14 15 11 C 0.000000 12 C 1.519049 0.000000 13 C 2.498128 1.369835 0.000000 14 C 2.901658 2.384689 1.397797 0.000000 15 H 1.084783 2.095971 2.923236 3.418747 0.000000 16 H 1.079089 2.160637 3.371968 3.829015 1.731254 17 H 2.199083 3.330309 3.829437 3.372182 2.879015 18 H 2.163378 3.243024 3.417778 2.922421 2.247533 19 H 2.211455 1.073997 2.122103 3.358155 2.568858 20 H 3.459737 2.121904 1.073168 2.139277 3.768209 21 H 3.973585 3.343877 2.139303 1.073181 4.439390 22 C 2.560535 2.725758 2.384546 1.369760 3.243636 23 H 3.527651 3.789702 3.357974 2.121993 4.182661 16 17 18 19 20 16 H 0.000000 17 H 2.355193 0.000000 18 H 2.879566 1.731081 0.000000 19 H 2.496632 4.201169 4.181935 0.000000 20 H 4.267340 4.897321 4.438280 2.446528 0.000000 21 H 4.896863 4.267496 3.767410 4.226032 2.450183 22 C 3.329551 2.160822 2.095907 3.789761 3.343727 23 H 4.200248 2.496584 2.569397 4.845846 4.225823 21 22 23 21 H 0.000000 22 C 2.121870 0.000000 23 H 2.446426 1.073989 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 -1.438860 -1.143828 -0.203839 2 6 0 -0.385903 -0.686869 -1.140692 3 6 0 -0.385045 0.686161 -1.141320 4 6 0 -1.439279 1.145382 -0.207453 5 8 0 -1.971004 0.001436 0.389663 6 1 0 -0.075908 -1.321603 -1.935505 7 1 0 -0.073133 1.320017 -1.935996 8 8 0 -1.813385 2.240872 0.073317 9 8 0 -1.819525 -2.238266 0.072291 10 6 0 0.941825 0.779888 1.440591 11 6 0 0.940081 -0.778910 1.441661 12 6 0 1.372580 -1.363812 0.108115 13 6 0 2.298501 -0.701080 -0.653400 14 6 0 2.299637 0.696715 -0.654467 15 1 0 1.666986 -1.123612 2.169358 16 1 0 -0.013174 -1.175741 1.755132 17 1 0 -0.010100 1.179451 1.754617 18 1 0 1.670177 1.123918 2.167203 19 1 0 1.242588 -2.423886 -0.005086 20 1 0 2.853257 -1.228285 -1.405723 21 1 0 2.855173 1.221897 -1.407649 22 6 0 1.374698 1.361944 0.105926 23 1 0 1.246023 2.421957 -0.009260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025420 0.9004318 0.6860920 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 824.2081371502 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 -0.000041 -0.000472 Ang= -0.08 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) = -605.603583296 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 0.000505069 -0.000022979 -0.000788765 2 6 -0.000161803 0.000117483 0.000025038 3 6 0.000166180 -0.000060729 -0.000462531 4 6 -0.000937045 0.000033944 0.001055807 5 8 0.000045852 -0.000054519 0.000080498 6 1 -0.000003696 -0.000017924 0.000042672 7 1 0.000052273 0.000098513 -0.000124474 8 8 0.000421336 0.000077905 -0.000366181 9 8 -0.000170926 -0.000107696 0.000241440 10 6 -0.000028065 -0.000051684 0.000007601 11 6 -0.000008417 0.000021533 -0.000031014 12 6 0.000154638 0.000036455 0.000215456 13 6 -0.000079345 -0.000213736 -0.000072244 14 6 -0.000110396 0.000222526 -0.000114961 15 1 0.000028042 0.000040450 -0.000020709 16 1 -0.000130385 0.000027186 0.000023564 17 1 -0.000075853 -0.000021699 -0.000076353 18 1 0.000013635 -0.000028306 -0.000040423 19 1 0.000028958 -0.000011244 0.000007074 20 1 0.000019796 0.000021436 0.000018151 21 1 0.000029221 -0.000007577 0.000018423 22 6 0.000214998 -0.000105093 0.000317320 23 1 0.000025934 0.000005758 0.000044612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055807 RMS 0.000241514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277149 RMS 0.000076512 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04905 0.00350 0.00820 0.00876 0.01739 Eigenvalues --- 0.02062 0.02185 0.02287 0.02490 0.02855 Eigenvalues --- 0.03415 0.03491 0.03767 0.03831 0.04526 Eigenvalues --- 0.04736 0.05155 0.05179 0.05343 0.05496 Eigenvalues --- 0.07008 0.07204 0.07470 0.07563 0.08226 Eigenvalues --- 0.08760 0.08931 0.09288 0.10299 0.10777 Eigenvalues --- 0.11694 0.12905 0.13045 0.14571 0.15561 Eigenvalues --- 0.15625 0.20178 0.23764 0.25011 0.26159 Eigenvalues --- 0.27957 0.30742 0.30875 0.30956 0.31166 Eigenvalues --- 0.31321 0.31427 0.32554 0.33286 0.33423 Eigenvalues --- 0.33523 0.33713 0.33994 0.34669 0.35180 Eigenvalues --- 0.36475 0.39451 0.42804 0.45157 0.45243 Eigenvalues --- 0.51487 0.95631 0.95988 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D10 D85 1 -0.56222 -0.56130 0.14061 0.13859 0.13469 D74 D12 D73 D54 D63 1 -0.13452 -0.13288 -0.13274 -0.13226 0.12608 RFO step: Lambda0=5.769133471D-08 Lambda=-2.27361073D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297700 RMS(Int)= 0.00001648 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79987 -0.00005 0.00000 -0.00066 -0.00066 2.79922 R2 2.63686 0.00001 0.00000 0.00008 0.00009 2.63695 R3 2.25103 -0.00010 0.00000 0.00006 0.00006 2.25110 R4 2.59465 -0.00001 0.00000 0.00019 0.00019 2.59484 R5 2.00944 -0.00004 0.00000 -0.00001 -0.00001 2.00943 R6 4.27180 0.00007 0.00000 0.00955 0.00955 4.28135 R7 2.79935 0.00007 0.00000 0.00050 0.00050 2.79985 R8 2.00931 0.00002 0.00000 0.00022 0.00022 2.00953 R9 4.27137 0.00003 0.00000 -0.00483 -0.00483 4.26653 R10 2.63743 -0.00011 0.00000 -0.00065 -0.00065 2.63678 R11 2.25098 -0.00002 0.00000 0.00010 0.00010 2.25109 R12 2.94571 0.00008 0.00000 -0.00016 -0.00016 2.94555 R13 2.03917 -0.00008 0.00000 -0.00008 -0.00008 2.03909 R14 2.05000 -0.00003 0.00000 0.00000 0.00000 2.05000 R15 2.87058 -0.00014 0.00000 -0.00017 -0.00017 2.87041 R16 2.87059 -0.00005 0.00000 -0.00072 -0.00072 2.86987 R17 2.04994 -0.00002 0.00000 0.00007 0.00007 2.05001 R18 2.03918 -0.00010 0.00000 -0.00005 -0.00005 2.03913 R19 2.58861 0.00010 0.00000 0.00038 0.00038 2.58899 R20 2.02956 -0.00001 0.00000 -0.00001 -0.00001 2.02955 R21 2.64145 -0.00012 0.00000 -0.00062 -0.00062 2.64083 R22 2.02799 -0.00001 0.00000 0.00003 0.00003 2.02802 R23 2.02802 -0.00002 0.00000 0.00001 0.00001 2.02803 R24 2.58847 0.00015 0.00000 0.00057 0.00057 2.58904 R25 2.02955 -0.00001 0.00000 0.00001 0.00001 2.02955 A1 1.86172 0.00008 0.00000 0.00037 0.00034 1.86206 A2 2.28769 0.00005 0.00000 0.00041 0.00037 2.28806 A3 2.13368 -0.00013 0.00000 -0.00098 -0.00102 2.13266 A4 1.88509 -0.00004 0.00000 0.00013 0.00013 1.88523 A5 2.08945 -0.00001 0.00000 0.00021 0.00021 2.08966 A6 1.68219 0.00005 0.00000 0.00085 0.00085 1.68304 A7 2.20980 0.00003 0.00000 -0.00020 -0.00020 2.20959 A8 1.87468 -0.00005 0.00000 -0.00175 -0.00176 1.87292 A9 1.57819 0.00006 0.00000 0.00068 0.00067 1.57886 A10 1.88522 -0.00002 0.00000 -0.00015 -0.00015 1.88507 A11 2.21012 -0.00006 0.00000 -0.00247 -0.00248 2.20764 A12 1.87466 0.00005 0.00000 0.00157 0.00157 1.87623 A13 2.08877 0.00010 0.00000 0.00133 0.00134 2.09011 A14 1.68456 -0.00018 0.00000 -0.00478 -0.00478 1.67977 A15 1.57659 0.00007 0.00000 0.00529 0.00529 1.58188 A16 1.86164 0.00004 0.00000 0.00033 0.00031 1.86194 A17 2.28790 0.00008 0.00000 0.00026 0.00024 2.28815 A18 2.13330 -0.00011 0.00000 -0.00030 -0.00032 2.13298 A19 1.92353 -0.00006 0.00000 0.00036 0.00037 1.92390 A20 1.94883 0.00002 0.00000 -0.00055 -0.00055 1.94828 A21 1.89381 0.00004 0.00000 0.00080 0.00081 1.89461 A22 1.96502 0.00001 0.00000 0.00061 0.00061 1.96563 A23 1.85453 0.00000 0.00000 -0.00001 -0.00001 1.85452 A24 1.94464 -0.00004 0.00000 -0.00031 -0.00031 1.94432 A25 1.85007 -0.00003 0.00000 -0.00054 -0.00054 1.84953 A26 1.96505 0.00000 0.00000 -0.00010 -0.00010 1.96495 A27 1.89386 0.00004 0.00000 0.00079 0.00079 1.89465 A28 1.94866 0.00002 0.00000 -0.00001 -0.00001 1.94864 A29 1.85018 -0.00001 0.00000 0.00056 0.00056 1.85074 A30 1.94436 -0.00001 0.00000 -0.00060 -0.00060 1.94376 A31 1.85483 -0.00003 0.00000 -0.00059 -0.00059 1.85423 A32 1.71953 0.00010 0.00000 -0.00047 -0.00048 1.71906 A33 1.64469 -0.00006 0.00000 -0.00311 -0.00311 1.64158 A34 1.71449 -0.00002 0.00000 0.00063 0.00063 1.71511 A35 2.08770 -0.00002 0.00000 0.00072 0.00072 2.08843 A36 2.02431 -0.00001 0.00000 0.00073 0.00073 2.02503 A37 2.09526 0.00002 0.00000 -0.00021 -0.00021 2.09505 A38 2.07691 0.00001 0.00000 0.00076 0.00076 2.07767 A39 2.09608 -0.00004 0.00000 -0.00072 -0.00072 2.09535 A40 2.08324 0.00003 0.00000 0.00053 0.00052 2.08376 A41 2.08326 0.00002 0.00000 0.00080 0.00080 2.08406 A42 2.07679 0.00000 0.00000 -0.00031 -0.00032 2.07648 A43 2.09611 -0.00002 0.00000 -0.00027 -0.00027 2.09585 A44 1.71976 0.00009 0.00000 0.00317 0.00317 1.72293 A45 1.64506 -0.00009 0.00000 -0.00137 -0.00137 1.64368 A46 1.71391 0.00001 0.00000 0.00003 0.00003 1.71394 A47 2.08758 -0.00001 0.00000 -0.00045 -0.00045 2.08713 A48 2.02448 -0.00002 0.00000 -0.00066 -0.00066 2.02382 A49 2.09520 0.00003 0.00000 0.00039 0.00039 2.09559 D1 -0.06706 -0.00016 0.00000 0.00244 0.00244 -0.06462 D2 -2.77544 -0.00011 0.00000 0.00222 0.00222 -2.77322 D3 1.86448 -0.00021 0.00000 0.00091 0.00091 1.86538 D4 3.08960 0.00011 0.00000 0.01820 0.01820 3.10780 D5 0.38122 0.00016 0.00000 0.01798 0.01798 0.39920 D6 -1.26205 0.00006 0.00000 0.01667 0.01667 -1.24538 D7 0.11402 0.00006 0.00000 -0.00697 -0.00697 0.10706 D8 -3.04100 -0.00018 0.00000 -0.02100 -0.02099 -3.06199 D9 -0.00223 0.00020 0.00000 0.00273 0.00273 0.00049 D10 -2.67165 0.00012 0.00000 0.00511 0.00510 -2.66655 D11 1.79764 0.00001 0.00000 -0.00207 -0.00207 1.79557 D12 2.66789 0.00013 0.00000 0.00311 0.00311 2.67100 D13 -0.00153 0.00005 0.00000 0.00549 0.00549 0.00396 D14 -1.81543 -0.00006 0.00000 -0.00169 -0.00169 -1.81711 D15 -1.79940 0.00018 0.00000 0.00244 0.00243 -1.79697 D16 1.81436 0.00010 0.00000 0.00482 0.00481 1.81917 D17 0.00047 -0.00001 0.00000 -0.00236 -0.00237 -0.00190 D18 -0.84115 0.00000 0.00000 0.00160 0.00160 -0.83955 D19 -2.94966 0.00002 0.00000 0.00162 0.00162 -2.94804 D20 1.21815 0.00001 0.00000 0.00240 0.00240 1.22054 D21 1.09908 -0.00004 0.00000 0.00164 0.00164 1.10073 D22 -1.00943 -0.00002 0.00000 0.00166 0.00166 -1.00776 D23 -3.12480 -0.00003 0.00000 0.00244 0.00244 -3.12237 D24 -2.93514 0.00000 0.00000 0.00124 0.00124 -2.93390 D25 1.23954 0.00002 0.00000 0.00126 0.00126 1.24080 D26 -0.87584 0.00001 0.00000 0.00203 0.00203 -0.87381 D27 0.07073 -0.00016 0.00000 -0.00692 -0.00692 0.06381 D28 -3.09930 0.00022 0.00000 0.00496 0.00496 -3.09433 D29 2.77877 -0.00014 0.00000 -0.01029 -0.01029 2.76847 D30 -0.39126 0.00024 0.00000 0.00160 0.00159 -0.38967 D31 -1.86174 -0.00014 0.00000 -0.00671 -0.00672 -1.86846 D32 1.25142 0.00024 0.00000 0.00517 0.00517 1.25659 D33 -1.09984 0.00005 0.00000 0.00330 0.00330 -1.09654 D34 1.00866 0.00003 0.00000 0.00310 0.00310 1.01176 D35 3.12395 0.00004 0.00000 0.00321 0.00321 3.12716 D36 0.84143 -0.00003 0.00000 0.00170 0.00170 0.84313 D37 2.94992 -0.00004 0.00000 0.00150 0.00150 2.95142 D38 -1.21797 -0.00003 0.00000 0.00161 0.00161 -1.21636 D39 2.93469 0.00007 0.00000 0.00341 0.00340 2.93809 D40 -1.24000 0.00005 0.00000 0.00321 0.00320 -1.23680 D41 0.87529 0.00006 0.00000 0.00332 0.00331 0.87860 D42 -0.11536 0.00007 0.00000 0.00860 0.00860 -0.10675 D43 3.05157 -0.00028 0.00000 -0.00199 -0.00199 3.04958 D44 2.20353 -0.00004 0.00000 0.00211 0.00211 2.20564 D45 -2.03731 -0.00003 0.00000 0.00325 0.00324 -2.03407 D46 0.00118 -0.00003 0.00000 0.00300 0.00300 0.00418 D47 -2.04145 0.00000 0.00000 0.00228 0.00228 -2.03917 D48 0.00089 0.00001 0.00000 0.00341 0.00341 0.00430 D49 2.03938 0.00001 0.00000 0.00317 0.00317 2.04255 D50 0.00070 -0.00001 0.00000 0.00248 0.00248 0.00318 D51 2.04304 0.00000 0.00000 0.00362 0.00362 2.04666 D52 -2.20165 0.00000 0.00000 0.00338 0.00338 -2.19828 D53 1.16972 -0.00006 0.00000 -0.00103 -0.00103 1.16869 D54 -0.57351 0.00000 0.00000 -0.00121 -0.00121 -0.57472 D55 2.97633 0.00000 0.00000 0.00053 0.00053 2.97685 D56 -1.03537 -0.00006 0.00000 -0.00053 -0.00053 -1.03590 D57 -2.77860 -0.00001 0.00000 -0.00071 -0.00071 -2.77931 D58 0.77124 -0.00001 0.00000 0.00103 0.00103 0.77227 D59 -3.04549 -0.00003 0.00000 -0.00005 -0.00006 -3.04555 D60 1.49447 0.00003 0.00000 -0.00024 -0.00024 1.49423 D61 -1.23888 0.00003 0.00000 0.00150 0.00150 -1.23738 D62 -1.17042 0.00004 0.00000 0.00033 0.00033 -1.17009 D63 0.57227 0.00003 0.00000 -0.00344 -0.00344 0.56883 D64 -2.97752 0.00001 0.00000 -0.00033 -0.00033 -2.97785 D65 3.04464 0.00000 0.00000 -0.00094 -0.00094 3.04371 D66 -1.49586 -0.00001 0.00000 -0.00470 -0.00470 -1.50056 D67 1.23754 -0.00003 0.00000 -0.00160 -0.00159 1.23595 D68 1.03425 0.00005 0.00000 -0.00025 -0.00025 1.03400 D69 2.77693 0.00004 0.00000 -0.00402 -0.00402 2.77291 D70 -0.77285 0.00002 0.00000 -0.00091 -0.00091 -0.77376 D71 1.17656 0.00006 0.00000 0.00045 0.00045 1.17701 D72 -1.71612 0.00005 0.00000 -0.00220 -0.00220 -1.71832 D73 -0.60889 -0.00002 0.00000 0.00272 0.00272 -0.60617 D74 2.78163 -0.00003 0.00000 0.00007 0.00007 2.78170 D75 2.95761 0.00000 0.00000 -0.00075 -0.00074 2.95686 D76 0.06494 -0.00001 0.00000 -0.00340 -0.00340 0.06154 D77 -2.89443 0.00001 0.00000 -0.00233 -0.00233 -2.89676 D78 -0.00012 0.00000 0.00000 -0.00137 -0.00137 -0.00149 D79 0.00010 0.00001 0.00000 0.00012 0.00012 0.00022 D80 2.89441 0.00000 0.00000 0.00108 0.00108 2.89549 D81 -1.17643 -0.00004 0.00000 -0.00246 -0.00246 -1.17889 D82 0.60947 0.00002 0.00000 0.00033 0.00033 0.60981 D83 -2.95702 0.00001 0.00000 -0.00173 -0.00173 -2.95876 D84 1.71601 -0.00003 0.00000 -0.00133 -0.00133 1.71468 D85 -2.78127 0.00002 0.00000 0.00146 0.00146 -2.77981 D86 -0.06458 0.00001 0.00000 -0.00061 -0.00061 -0.06519 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.017601 0.001800 NO RMS Displacement 0.002980 0.001200 NO Predicted change in Energy=-1.135956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423354 1.142091 -0.220134 2 6 0 0.358818 0.686539 -1.143946 3 6 0 0.355616 -0.686589 -1.144084 4 6 0 1.417855 -1.147163 -0.219583 5 8 0 1.963210 -0.003754 0.365336 6 1 0 0.040092 1.321362 -1.935220 7 1 0 0.036595 -1.318127 -1.937935 8 8 0 1.795967 -2.242879 0.055101 9 8 0 1.798471 2.236582 0.063424 10 6 0 -0.939441 -0.778048 1.455638 11 6 0 -0.939235 0.780667 1.456432 12 6 0 -1.388727 1.364619 0.128533 13 6 0 -2.320436 0.699302 -0.623977 14 6 0 -2.319331 -0.698167 -0.624903 15 1 0 -1.656395 1.125602 2.193677 16 1 0 0.017689 1.178476 1.757130 17 1 0 0.016232 -1.176046 1.759967 18 1 0 -1.659862 -1.123500 2.189447 19 1 0 -1.261833 2.424794 0.012859 20 1 0 -2.884762 1.226025 -1.369509 21 1 0 -2.882565 -1.225081 -1.371133 22 6 0 -1.384816 -1.361589 0.125844 23 1 0 -1.256225 -2.421654 0.011020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481281 0.000000 3 C 2.310372 1.373131 0.000000 4 C 2.289261 2.310513 1.481614 0.000000 5 O 1.395413 2.308356 2.308456 1.395323 0.000000 6 H 2.210672 1.063344 2.181128 3.306850 3.278241 7 H 3.305543 2.180122 1.063398 2.211298 3.277877 8 O 3.416521 3.476291 2.436122 1.191223 2.266693 9 O 1.191230 2.435770 3.476324 3.416825 2.266582 10 C 3.475334 3.253971 2.905872 2.915383 3.195884 11 C 2.919473 2.907880 3.254560 3.475835 3.198436 12 C 2.842339 2.265592 2.978211 3.782478 3.628223 13 C 3.791453 2.729273 3.058179 4.189008 4.452263 14 C 4.190236 3.059296 2.724890 3.785821 4.450049 15 H 3.913005 3.923465 4.298007 4.521095 4.209491 16 H 2.426271 2.962197 3.465502 3.358044 2.668297 17 H 3.357760 3.466886 2.964500 2.425696 2.666456 18 H 4.521637 4.296837 3.919881 3.908495 4.208071 19 H 2.984936 2.643149 3.692609 4.471424 4.052528 20 H 4.459594 3.295866 3.769477 5.046471 5.293852 21 H 5.046706 3.769942 3.290492 4.452612 5.290415 22 C 3.778085 2.974466 2.257751 2.832006 3.620821 23 H 4.464734 3.688247 2.634909 2.971230 4.041848 6 7 8 9 10 6 H 0.000000 7 H 2.639492 0.000000 8 O 4.443904 2.814737 0.000000 9 O 2.814978 4.443602 4.479469 0.000000 10 C 4.106693 3.572209 3.404364 4.303767 0.000000 11 C 3.571377 4.108395 4.311251 3.399292 1.558716 12 C 2.510473 3.674093 4.812661 3.304964 2.560095 13 C 2.770994 3.369289 5.105130 4.449847 2.900778 14 C 3.370802 2.767453 4.447945 5.103218 2.497825 15 H 4.468129 5.090014 5.276265 4.208129 2.163934 16 H 3.695181 4.459472 4.214836 2.675708 2.198859 17 H 4.460047 3.700687 2.685546 4.207215 1.079041 18 H 5.087245 4.466669 4.213217 5.269742 1.084813 19 H 2.589900 4.415990 5.580241 3.066503 3.527569 20 H 2.980586 3.915373 5.997669 5.000719 3.972662 21 H 3.917204 2.975134 4.995870 5.996095 3.459220 22 C 3.671045 2.506288 3.301372 4.804585 1.518958 23 H 4.413440 2.586036 3.057740 5.570733 2.211044 11 12 13 14 15 11 C 0.000000 12 C 1.518670 0.000000 13 C 2.498487 1.370036 0.000000 14 C 2.902338 2.385115 1.397470 0.000000 15 H 1.084817 2.096090 2.926065 3.421988 0.000000 16 H 1.079061 2.159857 3.371365 3.828515 1.730874 17 H 2.198586 3.330235 3.828856 3.372066 2.878085 18 H 2.163901 3.242162 3.416770 2.921707 2.249109 19 H 2.211589 1.073989 2.122150 3.358262 2.568958 20 H 3.459676 2.121664 1.073181 2.139314 3.770313 21 H 3.974252 3.344711 2.139505 1.073187 4.442642 22 C 2.560912 2.726212 2.384301 1.370061 3.245891 23 H 3.527685 3.790413 3.357996 2.122499 4.184155 16 17 18 19 20 16 H 0.000000 17 H 2.354524 0.000000 18 H 2.881001 1.731042 0.000000 19 H 2.496591 4.201415 4.181668 0.000000 20 H 4.266421 4.896870 4.436982 2.445789 0.000000 21 H 4.896385 4.267226 3.766039 4.226558 2.451107 22 C 3.328670 2.160491 2.095423 3.790064 3.343900 23 H 4.199130 2.495897 2.567815 4.846451 4.226530 21 22 23 21 H 0.000000 22 C 2.121987 0.000000 23 H 2.446859 1.073992 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 -1.437930 -1.146430 -0.209388 2 6 0 -0.385592 -0.685625 -1.144502 3 6 0 -0.386399 0.687503 -1.141477 4 6 0 -1.439106 1.142823 -0.203567 5 8 0 -1.974251 -0.003528 0.385013 6 1 0 -0.074281 -1.317687 -1.940921 7 1 0 -0.078519 1.321799 -1.937526 8 8 0 -1.817179 2.236786 0.078066 9 8 0 -1.806512 -2.242670 0.075978 10 6 0 0.938667 0.776806 1.443153 11 6 0 0.943019 -0.781901 1.440317 12 6 0 1.378671 -1.361475 0.105903 13 6 0 2.299579 -0.691691 -0.655881 14 6 0 2.294385 0.705767 -0.653537 15 1 0 1.669746 -1.126414 2.168332 16 1 0 -0.009161 -1.183216 1.751238 17 1 0 -0.014543 1.171288 1.759546 18 1 0 1.666600 1.122692 2.169304 19 1 0 1.253528 -2.421750 -0.010752 20 1 0 2.856692 -1.215036 -1.409176 21 1 0 2.847323 1.236050 -1.405062 22 6 0 1.366771 1.364708 0.109613 23 1 0 1.233755 2.424651 -0.001231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2019026 0.9012245 0.6866947 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 824.2619624692 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001017 -0.000083 -0.001476 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) = -605.603573809 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 -0.001056992 0.000156744 0.001043063 2 6 0.000371449 -0.000109847 -0.000247379 3 6 0.000011054 0.000198064 -0.000161523 4 6 0.000808927 -0.000011804 -0.000622578 5 8 -0.000252546 -0.000125079 0.000254712 6 1 -0.000122389 -0.000016018 0.000072108 7 1 -0.000086592 -0.000165202 0.000214539 8 8 -0.000172829 0.000072296 0.000042786 9 8 0.000572086 -0.000003163 -0.000553929 10 6 0.000049828 -0.000026934 0.000014426 11 6 0.000151230 0.000060866 -0.000019978 12 6 -0.000013491 -0.000268098 -0.000290914 13 6 -0.000183384 0.000359078 0.000249319 14 6 -0.000030867 -0.000092402 0.000110191 15 1 -0.000045637 -0.000026423 -0.000059165 16 1 -0.000078610 0.000063217 -0.000002389 17 1 -0.000047560 -0.000060239 0.000005831 18 1 0.000015179 0.000039645 -0.000015932 19 1 0.000069062 -0.000040782 0.000041316 20 1 0.000064784 -0.000045477 -0.000050249 21 1 0.000056989 0.000055980 -0.000030767 22 6 -0.000094895 -0.000023054 0.000039795 23 1 0.000015204 0.000008632 -0.000033283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056992 RMS 0.000268108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419539 RMS 0.000084263 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04910 0.00456 0.00825 0.01193 0.01717 Eigenvalues --- 0.02183 0.02217 0.02348 0.02493 0.02844 Eigenvalues --- 0.03418 0.03503 0.03766 0.03833 0.04708 Eigenvalues --- 0.04896 0.05092 0.05180 0.05419 0.05516 Eigenvalues --- 0.06958 0.07225 0.07462 0.07586 0.08233 Eigenvalues --- 0.08789 0.08942 0.09307 0.10366 0.10751 Eigenvalues --- 0.11710 0.12895 0.13009 0.14588 0.15570 Eigenvalues --- 0.15632 0.20182 0.23792 0.25015 0.26200 Eigenvalues --- 0.27989 0.30748 0.30875 0.30962 0.31166 Eigenvalues --- 0.31308 0.31430 0.32560 0.33298 0.33423 Eigenvalues --- 0.33527 0.33713 0.34018 0.34669 0.35183 Eigenvalues --- 0.36474 0.39456 0.42812 0.45162 0.45270 Eigenvalues --- 0.51539 0.95635 0.96012 Eigenvectors required to have negative eigenvalues: R6 R9 D82 D74 D85 1 -0.56593 -0.56219 0.13885 -0.13501 0.13482 D10 D73 D12 D54 D63 1 0.13395 -0.13248 -0.13124 -0.13098 0.12568 RFO step: Lambda0=3.165645728D-08 Lambda=-3.43451883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376216 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79922 0.00002 0.00000 0.00075 0.00075 2.79997 R2 2.63695 0.00008 0.00000 -0.00021 -0.00021 2.63674 R3 2.25110 0.00005 0.00000 -0.00012 -0.00012 2.25098 R4 2.59484 -0.00008 0.00000 -0.00031 -0.00031 2.59453 R5 2.00943 -0.00003 0.00000 -0.00005 -0.00005 2.00938 R6 4.28135 -0.00011 0.00000 -0.00984 -0.00984 4.27151 R7 2.79985 0.00003 0.00000 -0.00032 -0.00032 2.79953 R8 2.00953 -0.00004 0.00000 -0.00018 -0.00018 2.00935 R9 4.26653 0.00013 0.00000 0.00763 0.00763 4.27416 R10 2.63678 -0.00005 0.00000 0.00053 0.00053 2.63731 R11 2.25109 -0.00011 0.00000 -0.00010 -0.00010 2.25099 R12 2.94555 0.00004 0.00000 0.00049 0.00049 2.94604 R13 2.03909 -0.00002 0.00000 -0.00005 -0.00005 2.03904 R14 2.05000 -0.00003 0.00000 -0.00004 -0.00004 2.04996 R15 2.87041 -0.00001 0.00000 -0.00004 -0.00004 2.87037 R16 2.86987 -0.00007 0.00000 0.00074 0.00074 2.87061 R17 2.05001 -0.00002 0.00000 -0.00010 -0.00010 2.04990 R18 2.03913 -0.00005 0.00000 -0.00014 -0.00014 2.03900 R19 2.58899 -0.00018 0.00000 -0.00036 -0.00036 2.58863 R20 2.02955 -0.00004 0.00000 0.00001 0.00001 2.02956 R21 2.64083 0.00009 0.00000 0.00073 0.00073 2.64157 R22 2.02802 -0.00002 0.00000 -0.00004 -0.00004 2.02798 R23 2.02803 -0.00004 0.00000 -0.00005 -0.00005 2.02798 R24 2.58904 0.00001 0.00000 -0.00060 -0.00060 2.58844 R25 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02954 A1 1.86206 -0.00003 0.00000 -0.00033 -0.00035 1.86171 A2 2.28806 0.00006 0.00000 -0.00035 -0.00036 2.28769 A3 2.13266 -0.00002 0.00000 0.00095 0.00094 2.13360 A4 1.88523 0.00002 0.00000 -0.00026 -0.00027 1.88496 A5 2.08966 0.00006 0.00000 -0.00102 -0.00102 2.08864 A6 1.68304 -0.00010 0.00000 -0.00055 -0.00054 1.68250 A7 2.20959 -0.00005 0.00000 0.00034 0.00034 2.20994 A8 1.87292 0.00010 0.00000 0.00187 0.00186 1.87479 A9 1.57886 -0.00006 0.00000 0.00048 0.00047 1.57934 A10 1.88507 0.00000 0.00000 0.00012 0.00012 1.88519 A11 2.20764 0.00008 0.00000 0.00232 0.00231 2.20995 A12 1.87623 -0.00009 0.00000 -0.00174 -0.00174 1.87449 A13 2.09011 -0.00009 0.00000 -0.00068 -0.00067 2.08944 A14 1.67977 0.00012 0.00000 0.00296 0.00296 1.68273 A15 1.58188 -0.00001 0.00000 -0.00444 -0.00444 1.57744 A16 1.86194 0.00001 0.00000 -0.00025 -0.00026 1.86168 A17 2.28815 -0.00007 0.00000 -0.00002 -0.00002 2.28813 A18 2.13298 0.00006 0.00000 0.00024 0.00024 2.13322 A19 1.92390 -0.00001 0.00000 -0.00054 -0.00056 1.92334 A20 1.94828 0.00005 0.00000 0.00090 0.00090 1.94918 A21 1.89461 -0.00001 0.00000 -0.00096 -0.00095 1.89366 A22 1.96563 -0.00004 0.00000 -0.00060 -0.00060 1.96504 A23 1.85452 -0.00001 0.00000 0.00025 0.00025 1.85477 A24 1.94432 -0.00002 0.00000 0.00015 0.00015 1.94447 A25 1.84953 0.00003 0.00000 0.00022 0.00022 1.84975 A26 1.96495 0.00002 0.00000 0.00012 0.00012 1.96508 A27 1.89465 0.00000 0.00000 -0.00105 -0.00105 1.89360 A28 1.94864 0.00003 0.00000 0.00041 0.00040 1.94905 A29 1.85074 -0.00004 0.00000 -0.00104 -0.00104 1.84970 A30 1.94376 -0.00003 0.00000 0.00096 0.00096 1.94473 A31 1.85423 0.00001 0.00000 0.00048 0.00048 1.85471 A32 1.71906 -0.00006 0.00000 0.00146 0.00146 1.72052 A33 1.64158 0.00009 0.00000 0.00306 0.00306 1.64464 A34 1.71511 -0.00001 0.00000 -0.00074 -0.00074 1.71437 A35 2.08843 0.00004 0.00000 -0.00107 -0.00108 2.08735 A36 2.02503 -0.00004 0.00000 -0.00070 -0.00070 2.02433 A37 2.09505 -0.00001 0.00000 0.00021 0.00020 2.09525 A38 2.07767 -0.00005 0.00000 -0.00073 -0.00073 2.07694 A39 2.09535 0.00004 0.00000 0.00060 0.00060 2.09596 A40 2.08376 -0.00001 0.00000 -0.00051 -0.00051 2.08325 A41 2.08406 -0.00005 0.00000 -0.00080 -0.00080 2.08326 A42 2.07648 0.00003 0.00000 0.00039 0.00039 2.07687 A43 2.09585 0.00001 0.00000 0.00020 0.00020 2.09605 A44 1.72293 -0.00003 0.00000 -0.00352 -0.00352 1.71941 A45 1.64368 0.00003 0.00000 0.00117 0.00117 1.64485 A46 1.71394 0.00000 0.00000 0.00027 0.00028 1.71422 A47 2.08713 -0.00003 0.00000 0.00047 0.00047 2.08760 A48 2.02382 0.00001 0.00000 0.00060 0.00060 2.02442 A49 2.09559 0.00002 0.00000 -0.00025 -0.00025 2.09534 D1 -0.06462 0.00010 0.00000 -0.00710 -0.00710 -0.07172 D2 -2.77322 0.00005 0.00000 -0.00529 -0.00529 -2.77851 D3 1.86538 0.00017 0.00000 -0.00536 -0.00537 1.86002 D4 3.10780 -0.00033 0.00000 -0.01738 -0.01737 3.09043 D5 0.39920 -0.00038 0.00000 -0.01556 -0.01556 0.38363 D6 -1.24538 -0.00026 0.00000 -0.01564 -0.01564 -1.26102 D7 0.10706 0.00003 0.00000 0.01057 0.01057 0.11762 D8 -3.06199 0.00042 0.00000 0.01970 0.01970 -3.04229 D9 0.00049 -0.00018 0.00000 0.00113 0.00113 0.00162 D10 -2.66655 -0.00013 0.00000 -0.00246 -0.00247 -2.66901 D11 1.79557 -0.00009 0.00000 0.00380 0.00380 1.79936 D12 2.67100 -0.00010 0.00000 -0.00130 -0.00129 2.66970 D13 0.00396 -0.00004 0.00000 -0.00488 -0.00489 -0.00093 D14 -1.81711 0.00000 0.00000 0.00137 0.00137 -1.81574 D15 -1.79697 -0.00012 0.00000 0.00109 0.00109 -1.79588 D16 1.81917 -0.00007 0.00000 -0.00250 -0.00250 1.81667 D17 -0.00190 -0.00003 0.00000 0.00376 0.00376 0.00186 D18 -0.83955 0.00003 0.00000 -0.00307 -0.00307 -0.84262 D19 -2.94804 -0.00002 0.00000 -0.00288 -0.00288 -2.95092 D20 1.22054 -0.00002 0.00000 -0.00362 -0.00362 1.21692 D21 1.10073 0.00005 0.00000 -0.00311 -0.00311 1.09761 D22 -1.00776 -0.00001 0.00000 -0.00292 -0.00293 -1.01069 D23 -3.12237 -0.00001 0.00000 -0.00366 -0.00366 -3.12603 D24 -2.93390 -0.00001 0.00000 -0.00206 -0.00206 -2.93596 D25 1.24080 -0.00006 0.00000 -0.00187 -0.00188 1.23892 D26 -0.87381 -0.00006 0.00000 -0.00261 -0.00261 -0.87642 D27 0.06381 0.00021 0.00000 0.00522 0.00522 0.06902 D28 -3.09433 -0.00007 0.00000 0.00287 0.00287 -3.09147 D29 2.76847 0.00021 0.00000 0.00946 0.00946 2.77793 D30 -0.38967 -0.00006 0.00000 0.00711 0.00711 -0.38256 D31 -1.86846 0.00026 0.00000 0.00592 0.00592 -1.86254 D32 1.25659 -0.00002 0.00000 0.00356 0.00357 1.26015 D33 -1.09654 -0.00001 0.00000 -0.00449 -0.00448 -1.10102 D34 1.01176 -0.00004 0.00000 -0.00437 -0.00436 1.00740 D35 3.12716 -0.00001 0.00000 -0.00432 -0.00432 3.12284 D36 0.84313 0.00001 0.00000 -0.00365 -0.00365 0.83948 D37 2.95142 -0.00002 0.00000 -0.00352 -0.00353 2.94789 D38 -1.21636 0.00001 0.00000 -0.00348 -0.00349 -1.21985 D39 2.93809 -0.00007 0.00000 -0.00469 -0.00470 2.93339 D40 -1.23680 -0.00010 0.00000 -0.00457 -0.00458 -1.24138 D41 0.87860 -0.00007 0.00000 -0.00453 -0.00454 0.87407 D42 -0.10675 -0.00015 0.00000 -0.00991 -0.00991 -0.11666 D43 3.04958 0.00010 0.00000 -0.00781 -0.00781 3.04177 D44 2.20564 0.00001 0.00000 -0.00269 -0.00269 2.20295 D45 -2.03407 -0.00003 0.00000 -0.00458 -0.00458 -2.03865 D46 0.00418 0.00000 0.00000 -0.00441 -0.00441 -0.00023 D47 -2.03917 0.00002 0.00000 -0.00246 -0.00246 -2.04163 D48 0.00430 -0.00002 0.00000 -0.00434 -0.00434 -0.00004 D49 2.04255 0.00001 0.00000 -0.00417 -0.00418 2.03838 D50 0.00318 0.00002 0.00000 -0.00314 -0.00314 0.00004 D51 2.04666 -0.00002 0.00000 -0.00503 -0.00503 2.04163 D52 -2.19828 0.00001 0.00000 -0.00486 -0.00486 -2.20314 D53 1.16869 0.00001 0.00000 0.00106 0.00106 1.16974 D54 -0.57472 -0.00001 0.00000 0.00168 0.00168 -0.57304 D55 2.97685 -0.00001 0.00000 -0.00035 -0.00035 2.97650 D56 -1.03590 -0.00002 0.00000 0.00020 0.00020 -1.03570 D57 -2.77931 -0.00003 0.00000 0.00083 0.00083 -2.77848 D58 0.77227 -0.00004 0.00000 -0.00121 -0.00121 0.77106 D59 -3.04555 -0.00001 0.00000 -0.00029 -0.00029 -3.04584 D60 1.49423 -0.00002 0.00000 0.00033 0.00033 1.49457 D61 -1.23738 -0.00003 0.00000 -0.00170 -0.00170 -1.23908 D62 -1.17009 -0.00004 0.00000 -0.00003 -0.00003 -1.17012 D63 0.56883 0.00005 0.00000 0.00419 0.00419 0.57301 D64 -2.97785 0.00002 0.00000 0.00022 0.00022 -2.97763 D65 3.04371 -0.00002 0.00000 0.00184 0.00184 3.04554 D66 -1.50056 0.00006 0.00000 0.00606 0.00606 -1.49451 D67 1.23595 0.00003 0.00000 0.00209 0.00209 1.23804 D68 1.03400 0.00000 0.00000 0.00138 0.00138 1.03538 D69 2.77291 0.00009 0.00000 0.00560 0.00560 2.77851 D70 -0.77376 0.00006 0.00000 0.00164 0.00164 -0.77212 D71 1.17701 -0.00006 0.00000 -0.00004 -0.00004 1.17697 D72 -1.71832 0.00002 0.00000 0.00294 0.00294 -1.71537 D73 -0.60617 -0.00005 0.00000 -0.00337 -0.00336 -0.60953 D74 2.78170 0.00002 0.00000 -0.00039 -0.00038 2.78131 D75 2.95686 -0.00002 0.00000 0.00099 0.00099 2.95785 D76 0.06154 0.00006 0.00000 0.00397 0.00397 0.06551 D77 -2.89676 0.00005 0.00000 0.00274 0.00274 -2.89402 D78 -0.00149 0.00002 0.00000 0.00183 0.00183 0.00034 D79 0.00022 -0.00001 0.00000 -0.00006 -0.00006 0.00017 D80 2.89549 -0.00004 0.00000 -0.00097 -0.00097 2.89452 D81 -1.17889 0.00003 0.00000 0.00266 0.00267 -1.17622 D82 0.60981 0.00000 0.00000 -0.00065 -0.00065 0.60916 D83 -2.95876 0.00001 0.00000 0.00168 0.00168 -2.95708 D84 1.71468 -0.00001 0.00000 0.00160 0.00160 1.71629 D85 -2.77981 -0.00004 0.00000 -0.00171 -0.00171 -2.78152 D86 -0.06519 -0.00003 0.00000 0.00062 0.00062 -0.06457 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.023053 0.001800 NO RMS Displacement 0.003761 0.001200 NO Predicted change in Energy=-1.720226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422014 1.144909 -0.219869 2 6 0 0.357392 0.686607 -1.142859 3 6 0 0.357649 -0.686358 -1.142513 4 6 0 1.420698 -1.144045 -0.217781 5 8 0 1.958358 0.000845 0.372015 6 1 0 0.038341 1.320624 -1.934612 7 1 0 0.038106 -1.320897 -1.933629 8 8 0 1.803101 -2.238606 0.055341 9 8 0 1.804909 2.239795 0.051225 10 6 0 -0.940215 -0.780672 1.454961 11 6 0 -0.938398 0.778302 1.455946 12 6 0 -1.385690 1.363201 0.127271 13 6 0 -2.320737 0.700583 -0.623131 14 6 0 -2.322177 -0.697274 -0.624125 15 1 0 -1.657744 1.122791 2.191185 16 1 0 0.017816 1.175464 1.759484 17 1 0 0.015111 -1.180586 1.757768 18 1 0 -1.660337 -1.124483 2.189801 19 1 0 -1.257027 2.423279 0.012617 20 1 0 -2.884039 1.227882 -1.369003 21 1 0 -2.886436 -1.222363 -1.370833 22 6 0 -1.388783 -1.362744 0.125620 23 1 0 -1.261642 -2.422792 0.009105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481678 0.000000 3 C 2.310343 1.372966 0.000000 4 C 2.288955 2.310342 1.481445 0.000000 5 O 1.395304 2.308291 2.308314 1.395604 0.000000 6 H 2.210378 1.063317 2.181136 3.306511 3.278537 7 H 3.306414 2.181132 1.063302 2.210649 3.278774 8 O 3.416012 3.476008 2.435910 1.191172 2.267053 9 O 1.191166 2.435885 3.475909 3.416191 2.267014 10 C 3.477505 3.253516 2.905205 2.916164 3.191437 11 C 2.917928 2.905386 3.252223 3.473056 3.189129 12 C 2.837492 2.260386 2.975277 3.779042 3.619195 13 C 3.790545 2.728130 3.060575 4.191098 4.448664 14 C 4.192378 3.060115 2.729526 3.791284 4.450017 15 H 3.911341 3.920062 4.295158 4.518681 4.200517 16 H 2.427044 2.962750 3.464601 3.355262 2.659042 17 H 3.361302 3.466584 2.961963 2.424831 2.663138 18 H 4.523001 4.296266 3.920273 3.910193 4.203054 19 H 2.977506 2.637708 3.689356 4.466441 4.041788 20 H 4.457521 3.294085 3.771492 5.047981 5.290140 21 H 5.048904 3.770750 3.295985 4.459491 5.292049 22 C 3.782627 2.976241 2.261788 2.838827 3.622629 23 H 4.470227 3.690076 2.638850 2.980205 4.046495 6 7 8 9 10 6 H 0.000000 7 H 2.641522 0.000000 8 O 4.443243 2.813076 0.000000 9 O 2.812327 4.442946 4.478404 0.000000 10 C 4.106364 3.568122 3.407387 4.316179 0.000000 11 C 3.569876 4.104804 4.310365 3.411002 1.558976 12 C 2.506200 3.671360 4.811089 3.309701 2.560743 13 C 2.769420 3.371636 5.109325 4.454760 2.901453 14 C 3.370658 2.770315 4.455929 5.110314 2.497875 15 H 4.465204 5.085432 5.276199 4.221030 2.163342 16 H 3.697004 4.457725 4.212745 2.691589 2.199325 17 H 4.459850 3.694134 2.685996 4.220743 1.079013 18 H 5.086732 4.463850 4.218127 5.282027 1.084791 19 H 2.585639 4.414079 5.576682 3.067671 3.527893 20 H 2.978057 3.918419 6.001215 5.002724 3.973351 21 H 3.916497 2.979831 5.005844 6.001458 3.459477 22 C 3.671744 2.505648 3.310619 4.814924 1.518936 23 H 4.413746 2.584131 3.070621 5.580791 2.211419 11 12 13 14 15 11 C 0.000000 12 C 1.519063 0.000000 13 C 2.497891 1.369846 0.000000 14 C 2.901528 2.384777 1.397858 0.000000 15 H 1.084763 2.095604 2.922019 3.417614 0.000000 16 H 1.078990 2.160832 3.372121 3.829401 1.731082 17 H 2.199436 3.330408 3.829316 3.371931 2.879556 18 H 2.163407 3.243152 3.417540 2.922109 2.247276 19 H 2.211486 1.073995 2.122106 3.358249 2.568657 20 H 3.459476 2.121838 1.073163 2.139335 3.766933 21 H 3.973435 3.343904 2.139345 1.073163 4.438176 22 C 2.560603 2.725947 2.384635 1.369742 3.242959 23 H 3.527724 3.789867 3.358106 2.122058 4.182049 16 17 18 19 20 16 H 0.000000 17 H 2.356053 0.000000 18 H 2.879432 1.731163 0.000000 19 H 2.496760 4.201396 4.182033 0.000000 20 H 4.267428 4.897191 4.438035 2.446430 0.000000 21 H 4.897258 4.267184 3.767096 4.226063 2.450247 22 C 3.330245 2.160557 2.095555 3.789999 3.343805 23 H 4.200987 2.496196 2.569046 4.846074 4.225964 21 22 23 21 H 0.000000 22 C 2.121802 0.000000 23 H 2.446469 1.073985 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 -1.440875 -1.143022 -0.204490 2 6 0 -0.386780 -0.687200 -1.140695 3 6 0 -0.385300 0.685765 -1.142033 4 6 0 -1.436646 1.145929 -0.205230 5 8 0 -1.968665 0.002442 0.392353 6 1 0 -0.078012 -1.322583 -1.935424 7 1 0 -0.074432 1.318935 -1.937688 8 8 0 -1.814378 2.241307 0.071097 9 8 0 -1.821884 -2.237090 0.072503 10 6 0 0.943624 0.781573 1.439633 11 6 0 0.939852 -0.777395 1.442554 12 6 0 1.370499 -1.364476 0.109350 13 6 0 2.297349 -0.703963 -0.652982 14 6 0 2.300540 0.693889 -0.655711 15 1 0 1.667497 -1.121910 2.169570 16 1 0 -0.013167 -1.172969 1.757982 17 1 0 -0.007510 1.183073 1.753340 18 1 0 1.672908 1.125356 2.165395 19 1 0 1.239138 -2.424527 -0.002456 20 1 0 2.851033 -1.232884 -1.404882 21 1 0 2.856498 1.217352 -1.409750 22 6 0 1.377011 1.361459 0.104315 23 1 0 1.249824 2.421526 -0.011976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025097 0.9002187 0.6860683 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 824.1807915975 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001407 -0.000068 0.001836 Ang= 0.27 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) = -605.603590143 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 -0.000269809 0.000056186 0.000074487 2 6 0.000196160 0.000044318 -0.000138852 3 6 -0.000053202 -0.000050185 -0.000105972 4 6 0.000067742 0.000022595 -0.000121905 5 8 0.000056732 -0.000065238 0.000082125 6 1 -0.000062389 -0.000054186 -0.000024452 7 1 -0.000007915 0.000028984 -0.000015399 8 8 -0.000038837 0.000060349 0.000048234 9 8 0.000054339 -0.000056587 0.000004546 10 6 -0.000065134 0.000040331 -0.000023312 11 6 -0.000060142 -0.000033890 -0.000061749 12 6 0.000024659 0.000027050 0.000232861 13 6 -0.000016746 -0.000133389 -0.000093288 14 6 -0.000016984 0.000163170 -0.000093784 15 1 0.000024851 0.000039858 0.000003847 16 1 -0.000003282 -0.000004283 -0.000025422 17 1 -0.000047188 -0.000000583 0.000005140 18 1 0.000039971 -0.000030496 0.000005456 19 1 0.000043786 -0.000013136 -0.000000628 20 1 0.000012380 0.000010918 0.000009017 21 1 0.000016009 -0.000008892 0.000009122 22 6 0.000083615 -0.000046814 0.000215119 23 1 0.000021384 0.000003922 0.000014809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269809 RMS 0.000077456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103349 RMS 0.000031624 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 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04987 0.00518 0.00826 0.01093 0.01676 Eigenvalues --- 0.02162 0.02185 0.02366 0.02505 0.02830 Eigenvalues --- 0.03403 0.03474 0.03781 0.03834 0.04725 Eigenvalues --- 0.04911 0.05048 0.05187 0.05435 0.05820 Eigenvalues --- 0.06823 0.07236 0.07447 0.07602 0.08224 Eigenvalues --- 0.08722 0.08929 0.09071 0.10413 0.10532 Eigenvalues --- 0.11703 0.12823 0.12906 0.14580 0.15566 Eigenvalues --- 0.15610 0.20179 0.23811 0.25020 0.26155 Eigenvalues --- 0.27978 0.30752 0.30875 0.30965 0.31168 Eigenvalues --- 0.31311 0.31424 0.32573 0.33299 0.33423 Eigenvalues --- 0.33531 0.33713 0.34039 0.34669 0.35180 Eigenvalues --- 0.36477 0.39437 0.42798 0.45164 0.45272 Eigenvalues --- 0.51400 0.95636 0.96028 Eigenvectors required to have negative eigenvalues: R9 R6 D82 D12 D10 1 -0.56615 -0.56390 0.13945 -0.13540 0.13496 D85 D74 D54 D73 D63 1 0.13442 -0.13385 -0.13186 -0.13147 0.12416 RFO step: Lambda0=4.961058661D-09 Lambda=-1.93240800D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106420 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79997 -0.00004 0.00000 -0.00027 -0.00027 2.79970 R2 2.63674 0.00004 0.00000 0.00016 0.00016 2.63690 R3 2.25098 -0.00003 0.00000 -0.00002 -0.00002 2.25095 R4 2.59453 -0.00002 0.00000 0.00002 0.00002 2.59455 R5 2.00938 0.00000 0.00000 -0.00003 -0.00003 2.00935 R6 4.27151 0.00001 0.00000 0.00268 0.00268 4.27419 R7 2.79953 -0.00001 0.00000 0.00007 0.00007 2.79960 R8 2.00935 0.00000 0.00000 -0.00004 -0.00004 2.00931 R9 4.27416 0.00005 0.00000 -0.00200 -0.00200 4.27216 R10 2.63731 -0.00003 0.00000 -0.00021 -0.00021 2.63710 R11 2.25099 -0.00006 0.00000 -0.00007 -0.00007 2.25092 R12 2.94604 -0.00001 0.00000 -0.00007 -0.00007 2.94597 R13 2.03904 -0.00004 0.00000 -0.00018 -0.00018 2.03886 R14 2.04996 -0.00001 0.00000 -0.00009 -0.00009 2.04987 R15 2.87037 -0.00004 0.00000 -0.00017 -0.00017 2.87021 R16 2.87061 -0.00008 0.00000 -0.00048 -0.00048 2.87013 R17 2.04990 0.00000 0.00000 -0.00003 -0.00003 2.04987 R18 2.03900 -0.00001 0.00000 -0.00008 -0.00008 2.03892 R19 2.58863 0.00005 0.00000 0.00011 0.00011 2.58874 R20 2.02956 -0.00001 0.00000 -0.00006 -0.00006 2.02949 R21 2.64157 -0.00010 0.00000 -0.00026 -0.00026 2.64130 R22 2.02798 -0.00001 0.00000 -0.00007 -0.00007 2.02791 R23 2.02798 -0.00001 0.00000 -0.00007 -0.00007 2.02791 R24 2.58844 0.00008 0.00000 0.00030 0.00030 2.58874 R25 2.02954 0.00000 0.00000 -0.00004 -0.00004 2.02950 A1 1.86171 0.00002 0.00000 0.00012 0.00012 1.86183 A2 2.28769 0.00006 0.00000 0.00033 0.00033 2.28803 A3 2.13360 -0.00008 0.00000 -0.00044 -0.00044 2.13316 A4 1.88496 0.00000 0.00000 0.00009 0.00009 1.88505 A5 2.08864 0.00005 0.00000 0.00088 0.00088 2.08952 A6 1.68250 -0.00009 0.00000 -0.00127 -0.00127 1.68123 A7 2.20994 -0.00002 0.00000 -0.00031 -0.00031 2.20963 A8 1.87479 0.00001 0.00000 -0.00042 -0.00042 1.87437 A9 1.57934 0.00002 0.00000 0.00025 0.00025 1.57958 A10 1.88519 -0.00001 0.00000 -0.00020 -0.00020 1.88499 A11 2.20995 0.00000 0.00000 -0.00044 -0.00044 2.20951 A12 1.87449 -0.00002 0.00000 0.00035 0.00035 1.87484 A13 2.08944 0.00001 0.00000 -0.00010 -0.00010 2.08934 A14 1.68273 -0.00004 0.00000 -0.00086 -0.00086 1.68187 A15 1.57744 0.00005 0.00000 0.00187 0.00187 1.57931 A16 1.86168 0.00004 0.00000 0.00017 0.00017 1.86185 A17 2.28813 0.00001 0.00000 0.00000 0.00000 2.28812 A18 2.13322 -0.00005 0.00000 -0.00018 -0.00017 2.13305 A19 1.92334 -0.00005 0.00000 -0.00020 -0.00020 1.92314 A20 1.94918 0.00000 0.00000 0.00000 0.00000 1.94918 A21 1.89366 0.00003 0.00000 0.00044 0.00044 1.89410 A22 1.96504 -0.00001 0.00000 0.00006 0.00006 1.96509 A23 1.85477 -0.00002 0.00000 -0.00036 -0.00036 1.85441 A24 1.94447 -0.00001 0.00000 -0.00009 -0.00009 1.94438 A25 1.84975 0.00001 0.00000 -0.00006 -0.00006 1.84969 A26 1.96508 0.00002 0.00000 0.00003 0.00003 1.96511 A27 1.89360 0.00002 0.00000 0.00047 0.00047 1.89407 A28 1.94905 -0.00001 0.00000 0.00006 0.00006 1.94911 A29 1.84970 -0.00002 0.00000 0.00002 0.00002 1.84972 A30 1.94473 -0.00001 0.00000 -0.00041 -0.00041 1.94432 A31 1.85471 0.00000 0.00000 -0.00016 -0.00016 1.85454 A32 1.72052 0.00006 0.00000 -0.00009 -0.00009 1.72043 A33 1.64464 -0.00006 0.00000 -0.00099 -0.00099 1.64364 A34 1.71437 -0.00002 0.00000 -0.00006 -0.00006 1.71431 A35 2.08735 0.00001 0.00000 0.00033 0.00033 2.08768 A36 2.02433 -0.00001 0.00000 -0.00005 -0.00005 2.02428 A37 2.09525 0.00001 0.00000 0.00020 0.00020 2.09545 A38 2.07694 -0.00001 0.00000 0.00003 0.00003 2.07697 A39 2.09596 -0.00001 0.00000 -0.00009 -0.00009 2.09587 A40 2.08325 0.00002 0.00000 0.00023 0.00023 2.08348 A41 2.08326 0.00002 0.00000 0.00020 0.00020 2.08346 A42 2.07687 0.00001 0.00000 -0.00003 -0.00003 2.07683 A43 2.09605 -0.00002 0.00000 -0.00010 -0.00010 2.09595 A44 1.71941 0.00007 0.00000 0.00151 0.00151 1.72091 A45 1.64485 -0.00007 0.00000 -0.00059 -0.00059 1.64426 A46 1.71422 -0.00001 0.00000 -0.00015 -0.00015 1.71407 A47 2.08760 0.00000 0.00000 -0.00023 -0.00023 2.08737 A48 2.02442 -0.00001 0.00000 -0.00022 -0.00022 2.02420 A49 2.09534 0.00001 0.00000 0.00015 0.00015 2.09549 D1 -0.07172 0.00004 0.00000 0.00150 0.00150 -0.07022 D2 -2.77851 0.00000 0.00000 0.00027 0.00027 -2.77825 D3 1.86002 0.00002 0.00000 0.00058 0.00058 1.86060 D4 3.09043 0.00001 0.00000 0.00070 0.00070 3.09113 D5 0.38363 -0.00004 0.00000 -0.00053 -0.00053 0.38310 D6 -1.26102 -0.00002 0.00000 -0.00022 -0.00022 -1.26124 D7 0.11762 -0.00002 0.00000 -0.00044 -0.00044 0.11718 D8 -3.04229 0.00001 0.00000 0.00028 0.00028 -3.04201 D9 0.00162 -0.00005 0.00000 -0.00192 -0.00192 -0.00030 D10 -2.66901 -0.00006 0.00000 -0.00025 -0.00025 -2.66926 D11 1.79936 -0.00010 0.00000 -0.00283 -0.00283 1.79653 D12 2.66970 0.00002 0.00000 -0.00018 -0.00018 2.66952 D13 -0.00093 0.00001 0.00000 0.00149 0.00149 0.00056 D14 -1.81574 -0.00003 0.00000 -0.00109 -0.00109 -1.81683 D15 -1.79588 0.00005 0.00000 -0.00036 -0.00036 -1.79624 D16 1.81667 0.00004 0.00000 0.00131 0.00131 1.81797 D17 0.00186 -0.00001 0.00000 -0.00127 -0.00127 0.00058 D18 -0.84262 0.00001 0.00000 0.00139 0.00139 -0.84123 D19 -2.95092 0.00000 0.00000 0.00128 0.00128 -2.94964 D20 1.21692 0.00001 0.00000 0.00130 0.00130 1.21822 D21 1.09761 -0.00002 0.00000 0.00091 0.00091 1.09852 D22 -1.01069 -0.00003 0.00000 0.00080 0.00080 -1.00989 D23 -3.12603 -0.00002 0.00000 0.00081 0.00081 -3.12521 D24 -2.93596 -0.00003 0.00000 0.00056 0.00056 -2.93540 D25 1.23892 -0.00004 0.00000 0.00045 0.00045 1.23937 D26 -0.87642 -0.00003 0.00000 0.00047 0.00047 -0.87595 D27 0.06902 0.00004 0.00000 0.00168 0.00168 0.07070 D28 -3.09147 -0.00003 0.00000 0.00101 0.00101 -3.09046 D29 2.77793 0.00004 0.00000 0.00004 0.00004 2.77797 D30 -0.38256 -0.00003 0.00000 -0.00063 -0.00063 -0.38319 D31 -1.86254 0.00008 0.00000 0.00169 0.00169 -1.86085 D32 1.26015 0.00001 0.00000 0.00102 0.00102 1.26118 D33 -1.10102 0.00004 0.00000 0.00159 0.00159 -1.09943 D34 1.00740 0.00003 0.00000 0.00149 0.00149 1.00889 D35 3.12284 0.00003 0.00000 0.00149 0.00149 3.12433 D36 0.83948 0.00000 0.00000 0.00113 0.00113 0.84061 D37 2.94789 0.00000 0.00000 0.00103 0.00103 2.94892 D38 -1.21985 -0.00001 0.00000 0.00103 0.00103 -1.21882 D39 2.93339 0.00002 0.00000 0.00121 0.00121 2.93460 D40 -1.24138 0.00002 0.00000 0.00111 0.00111 -1.24027 D41 0.87407 0.00001 0.00000 0.00111 0.00111 0.87518 D42 -0.11666 -0.00001 0.00000 -0.00071 -0.00071 -0.11737 D43 3.04177 0.00005 0.00000 -0.00011 -0.00011 3.04166 D44 2.20295 0.00000 0.00000 0.00094 0.00094 2.20389 D45 -2.03865 0.00000 0.00000 0.00128 0.00128 -2.03737 D46 -0.00023 0.00001 0.00000 0.00140 0.00140 0.00118 D47 -2.04163 -0.00001 0.00000 0.00077 0.00077 -2.04087 D48 -0.00004 0.00000 0.00000 0.00111 0.00111 0.00107 D49 2.03838 0.00000 0.00000 0.00123 0.00123 2.03961 D50 0.00004 0.00001 0.00000 0.00101 0.00101 0.00105 D51 2.04163 0.00002 0.00000 0.00135 0.00135 2.04298 D52 -2.20314 0.00002 0.00000 0.00148 0.00148 -2.20166 D53 1.16974 -0.00003 0.00000 -0.00057 -0.00057 1.16918 D54 -0.57304 0.00000 0.00000 -0.00072 -0.00072 -0.57376 D55 2.97650 -0.00001 0.00000 0.00001 0.00001 2.97651 D56 -1.03570 -0.00003 0.00000 -0.00054 -0.00054 -1.03624 D57 -2.77848 0.00001 0.00000 -0.00070 -0.00070 -2.77917 D58 0.77106 0.00000 0.00000 0.00004 0.00004 0.77110 D59 -3.04584 0.00000 0.00000 -0.00004 -0.00004 -3.04587 D60 1.49457 0.00003 0.00000 -0.00019 -0.00019 1.49438 D61 -1.23908 0.00002 0.00000 0.00054 0.00054 -1.23854 D62 -1.17012 0.00002 0.00000 0.00011 0.00011 -1.17001 D63 0.57301 -0.00001 0.00000 -0.00103 -0.00103 0.57198 D64 -2.97763 0.00002 0.00000 0.00024 0.00024 -2.97739 D65 3.04554 -0.00001 0.00000 -0.00049 -0.00049 3.04505 D66 -1.49451 -0.00004 0.00000 -0.00164 -0.00164 -1.49614 D67 1.23804 -0.00001 0.00000 -0.00037 -0.00037 1.23767 D68 1.03538 0.00001 0.00000 -0.00011 -0.00011 1.03527 D69 2.77851 -0.00002 0.00000 -0.00125 -0.00125 2.77727 D70 -0.77212 0.00001 0.00000 0.00002 0.00002 -0.77210 D71 1.17697 0.00004 0.00000 0.00014 0.00014 1.17711 D72 -1.71537 0.00003 0.00000 -0.00065 -0.00065 -1.71603 D73 -0.60953 0.00001 0.00000 0.00078 0.00078 -0.60875 D74 2.78131 0.00000 0.00000 -0.00002 -0.00002 2.78129 D75 2.95785 -0.00002 0.00000 -0.00049 -0.00049 2.95736 D76 0.06551 -0.00002 0.00000 -0.00128 -0.00128 0.06422 D77 -2.89402 -0.00001 0.00000 -0.00079 -0.00079 -2.89481 D78 0.00034 0.00000 0.00000 -0.00052 -0.00052 -0.00018 D79 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D80 2.89452 0.00000 0.00000 0.00022 0.00022 2.89474 D81 -1.17622 -0.00005 0.00000 -0.00095 -0.00095 -1.17717 D82 0.60916 -0.00001 0.00000 0.00041 0.00041 0.60957 D83 -2.95708 0.00000 0.00000 -0.00045 -0.00045 -2.95752 D84 1.71629 -0.00004 0.00000 -0.00064 -0.00063 1.71565 D85 -2.78152 0.00001 0.00000 0.00072 0.00072 -2.78080 D86 -0.06457 0.00001 0.00000 -0.00013 -0.00013 -0.06470 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004878 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-9.637572D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420989 1.143929 -0.218790 2 6 0 0.357667 0.686491 -1.143478 3 6 0 0.356954 -0.686483 -1.143426 4 6 0 1.420060 -1.144846 -0.219035 5 8 0 1.957136 -0.000674 0.372423 6 1 0 0.038895 1.320626 -1.935226 7 1 0 0.037943 -1.320238 -1.935359 8 8 0 1.802532 -2.239567 0.053193 9 8 0 1.803982 2.238394 0.053806 10 6 0 -0.940034 -0.779844 1.455410 11 6 0 -0.938632 0.779093 1.456093 12 6 0 -1.386330 1.363565 0.127660 13 6 0 -2.320515 0.700269 -0.623321 14 6 0 -2.321171 -0.697448 -0.624137 15 1 0 -1.657510 1.124012 2.191565 16 1 0 0.017633 1.176618 1.758848 17 1 0 0.015103 -1.179411 1.758922 18 1 0 -1.660305 -1.124145 2.189804 19 1 0 -1.257740 2.423592 0.012774 20 1 0 -2.884060 1.227356 -1.369107 21 1 0 -2.885127 -1.223115 -1.370612 22 6 0 -1.387404 -1.362339 0.125953 23 1 0 -1.259796 -2.422374 0.010023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481537 0.000000 3 C 2.310310 1.372974 0.000000 4 C 2.288775 2.310210 1.481483 0.000000 5 O 1.395386 2.308344 2.308401 1.395494 0.000000 6 H 2.210782 1.063300 2.180961 3.306278 3.278830 7 H 3.306289 2.180886 1.063283 2.210606 3.278782 8 O 3.415786 3.475842 2.435912 1.191137 2.266815 9 O 1.191153 2.435923 3.475940 3.415868 2.266804 10 C 3.475382 3.253980 2.906002 2.916683 3.189602 11 C 2.916531 2.906327 3.253299 3.474338 3.188707 12 C 2.837131 2.261802 2.976138 3.779967 3.619368 13 C 3.789371 2.728262 3.059809 4.190442 4.447598 14 C 4.190315 3.059604 2.728028 3.789602 4.447756 15 H 3.909906 3.921081 4.296292 4.519972 4.199983 16 H 2.425186 2.962995 3.465470 3.356787 2.658922 17 H 3.359429 3.467400 2.963691 2.426399 2.661445 18 H 4.521046 4.296671 3.920626 3.910446 4.201302 19 H 2.977709 2.638935 3.690068 4.467449 4.042505 20 H 4.456864 3.294273 3.770660 5.047322 5.289439 21 H 5.047002 3.770133 3.294037 4.457230 5.289617 22 C 3.779855 2.975640 2.260728 2.836931 3.619507 23 H 4.467380 3.689417 2.637735 2.977613 4.042848 6 7 8 9 10 6 H 0.000000 7 H 2.640864 0.000000 8 O 4.442882 2.813055 0.000000 9 O 2.813197 4.442920 4.477962 0.000000 10 C 4.106907 3.570123 3.408617 4.313221 0.000000 11 C 3.570695 4.106438 4.312124 3.408504 1.558938 12 C 2.507710 3.672520 4.812167 3.308908 2.560528 13 C 2.769974 3.371383 5.108799 4.453741 2.901308 14 C 3.370681 2.769944 4.454417 5.108392 2.497769 15 H 4.466190 5.087280 5.278086 4.218268 2.163646 16 H 3.696941 4.458909 4.214908 2.688044 2.199305 17 H 4.460659 3.697035 2.688558 4.217689 1.078916 18 H 5.087245 4.465363 4.219066 5.279246 1.084744 19 H 2.586987 4.414780 5.577809 3.067593 3.527625 20 H 2.978734 3.917777 6.000553 5.002461 3.973158 21 H 3.916543 2.978710 5.003454 5.999897 3.459231 22 C 3.671660 2.506470 3.309157 4.812009 1.518848 23 H 4.413688 2.585216 3.068083 5.577761 2.211176 11 12 13 14 15 11 C 0.000000 12 C 1.518807 0.000000 13 C 2.497954 1.369903 0.000000 14 C 2.901542 2.384723 1.397718 0.000000 15 H 1.084746 2.095382 2.922792 3.418530 0.000000 16 H 1.078948 2.160286 3.371731 3.828935 1.730929 17 H 2.199330 3.330429 3.829281 3.371859 2.879335 18 H 2.163667 3.242869 3.417314 2.921828 2.248159 19 H 2.211193 1.073961 2.122250 3.358189 2.568239 20 H 3.459391 2.121806 1.073126 2.139321 3.767425 21 H 3.973404 3.343968 2.139308 1.073125 4.439049 22 C 2.560547 2.725904 2.384630 1.369903 3.243710 23 H 3.527556 3.789879 3.358147 2.122274 4.182602 16 17 18 19 20 16 H 0.000000 17 H 2.356030 0.000000 18 H 2.880054 1.730811 0.000000 19 H 2.496055 4.201284 4.181860 0.000000 20 H 4.266907 4.897166 4.437677 2.446527 0.000000 21 H 4.896760 4.266993 3.766504 4.226182 2.450471 22 C 3.329682 2.160342 2.095398 3.789841 3.343905 23 H 4.200352 2.495791 2.568512 4.845967 4.226199 21 22 23 21 H 0.000000 22 C 2.121854 0.000000 23 H 2.446647 1.073964 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 -1.438183 -1.144417 -0.204956 2 6 0 -0.386215 -0.686426 -1.142272 3 6 0 -0.386024 0.686548 -1.142005 4 6 0 -1.438128 1.144359 -0.204840 5 8 0 -1.967627 -0.000112 0.392838 6 1 0 -0.076733 -1.320313 -1.937893 7 1 0 -0.076787 1.320551 -1.937608 8 8 0 -1.817720 2.238890 0.072140 9 8 0 -1.817459 -2.239071 0.072041 10 6 0 0.942041 0.779994 1.441085 11 6 0 0.941241 -0.778943 1.441531 12 6 0 1.373178 -1.363034 0.107723 13 6 0 2.298025 -0.699262 -0.654314 14 6 0 2.298139 0.698456 -0.654910 15 1 0 1.669030 -1.123704 2.168262 16 1 0 -0.011168 -1.176882 1.755682 17 1 0 -0.009534 1.179147 1.756109 18 1 0 1.670949 1.124454 2.166833 19 1 0 1.243620 -2.423092 -0.005784 20 1 0 2.852774 -1.226015 -1.406899 21 1 0 2.852891 1.224456 -1.408018 22 6 0 1.373194 1.362870 0.106446 23 1 0 1.243800 2.422875 -0.007770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023774 0.9005962 0.6864061 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 824.2469723267 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: "\\ic.ac.uk\homes\ams111\Year 3\PC\DielsAlder\MalAnhyrdide\ams_DAts_exo_frozen2_hf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000536 -0.000038 -0.000760 Ang= -0.11 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) = -605.603591030 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000049958 0.000066800 -0.000070032 2 6 0.000111952 0.000028061 -0.000003609 3 6 0.000102521 0.000010500 -0.000075983 4 6 0.000020105 -0.000027488 0.000014442 5 8 -0.000026206 -0.000038975 0.000013671 6 1 -0.000057983 0.000009876 0.000019870 7 1 -0.000051131 -0.000015862 -0.000005294 8 8 -0.000019628 -0.000047205 0.000019943 9 8 0.000002454 0.000035242 0.000019327 10 6 -0.000023188 0.000056471 -0.000033571 11 6 -0.000000189 -0.000048041 -0.000019037 12 6 -0.000020905 -0.000042539 0.000005381 13 6 -0.000029500 -0.000002286 0.000038836 14 6 -0.000008711 0.000026192 -0.000007776 15 1 -0.000007585 -0.000003231 0.000025595 16 1 0.000010303 -0.000006715 0.000027883 17 1 0.000062286 0.000008198 0.000008822 18 1 -0.000021416 0.000007161 0.000016908 19 1 0.000018335 0.000009592 -0.000012925 20 1 0.000013437 0.000006424 -0.000029244 21 1 0.000014217 -0.000008701 -0.000030163 22 6 -0.000045402 -0.000011486 0.000091479 23 1 0.000006193 -0.000011990 -0.000014521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111952 RMS 0.000036121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072760 RMS 0.000017895 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 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05044 0.00541 0.00826 0.01147 0.01695 Eigenvalues --- 0.02131 0.02185 0.02428 0.02662 0.02786 Eigenvalues --- 0.03410 0.03515 0.03796 0.03832 0.04723 Eigenvalues --- 0.04881 0.05098 0.05253 0.05458 0.05824 Eigenvalues --- 0.06552 0.07237 0.07447 0.07614 0.08218 Eigenvalues --- 0.08317 0.08937 0.08995 0.10386 0.10432 Eigenvalues --- 0.11702 0.12690 0.12896 0.14583 0.15567 Eigenvalues --- 0.15609 0.20180 0.23840 0.25013 0.26232 Eigenvalues --- 0.27972 0.30756 0.30875 0.30970 0.31174 Eigenvalues --- 0.31338 0.31422 0.32579 0.33310 0.33423 Eigenvalues --- 0.33537 0.33713 0.34076 0.34670 0.35177 Eigenvalues --- 0.36489 0.39411 0.42783 0.45160 0.45335 Eigenvalues --- 0.51327 0.95636 0.96086 Eigenvectors required to have negative eigenvalues: R6 R9 D12 D10 D73 1 -0.58618 -0.55159 -0.13710 0.13528 -0.13459 D82 D74 D63 D85 D54 1 0.13432 -0.13317 0.12997 0.12832 -0.12369 RFO step: Lambda0=8.955820824D-08 Lambda=-3.30476950D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027328 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 2.79970 -0.00004 0.00000 -0.00013 -0.00013 2.79957 R2 2.63690 0.00007 0.00000 0.00015 0.00015 2.63705 R3 2.25095 0.00004 0.00000 0.00002 0.00002 2.25098 R4 2.59455 0.00005 0.00000 0.00025 0.00025 2.59479 R5 2.00935 0.00001 0.00000 0.00003 0.00003 2.00938 R6 4.27419 0.00001 0.00000 -0.00133 -0.00133 4.27286 R7 2.79960 0.00001 0.00000 -0.00002 -0.00002 2.79958 R8 2.00931 0.00003 0.00000 0.00008 0.00008 2.00940 R9 4.27216 0.00004 0.00000 -0.00046 -0.00046 4.27170 R10 2.63710 0.00002 0.00000 0.00006 0.00006 2.63716 R11 2.25092 0.00004 0.00000 0.00003 0.00003 2.25095 R12 2.94597 -0.00005 0.00000 -0.00026 -0.00026 2.94570 R13 2.03886 0.00005 0.00000 0.00014 0.00014 2.03900 R14 2.04987 0.00002 0.00000 0.00007 0.00007 2.04993 R15 2.87021 0.00001 0.00000 0.00001 0.00001 2.87022 R16 2.87013 0.00003 0.00000 0.00006 0.00006 2.87019 R17 2.04987 0.00002 0.00000 0.00006 0.00006 2.04993 R18 2.03892 0.00001 0.00000 0.00003 0.00003 2.03894 R19 2.58874 0.00000 0.00000 0.00016 0.00016 2.58891 R20 2.02949 0.00001 0.00000 0.00003 0.00003 2.02953 R21 2.64130 -0.00002 0.00000 -0.00021 -0.00021 2.64110 R22 2.02791 0.00002 0.00000 0.00004 0.00004 2.02796 R23 2.02791 0.00002 0.00000 0.00004 0.00004 2.02795 R24 2.58874 0.00002 0.00000 0.00018 0.00018 2.58892 R25 2.02950 0.00001 0.00000 0.00004 0.00004 2.02953 A1 1.86183 -0.00003 0.00000 -0.00009 -0.00009 1.86174 A2 2.28803 0.00002 0.00000 0.00007 0.00007 2.28809 A3 2.13316 0.00002 0.00000 0.00002 0.00002 2.13318 A4 1.88505 0.00002 0.00000 0.00003 0.00003 1.88508 A5 2.08952 0.00000 0.00000 0.00006 0.00006 2.08958 A6 1.68123 -0.00002 0.00000 -0.00007 -0.00007 1.68116 A7 2.20963 0.00000 0.00000 -0.00007 -0.00007 2.20956 A8 1.87437 -0.00001 0.00000 0.00003 0.00003 1.87440 A9 1.57958 0.00000 0.00000 -0.00001 -0.00001 1.57957 A10 1.88499 0.00002 0.00000 0.00002 0.00002 1.88501 A11 2.20951 0.00000 0.00000 -0.00004 -0.00004 2.20947 A12 1.87484 -0.00001 0.00000 -0.00009 -0.00009 1.87474 A13 2.08934 0.00000 0.00000 0.00015 0.00015 2.08949 A14 1.68187 -0.00003 0.00000 -0.00025 -0.00025 1.68162 A15 1.57931 0.00000 0.00000 0.00006 0.00006 1.57937 A16 1.86185 -0.00004 0.00000 -0.00010 -0.00010 1.86175 A17 2.28812 0.00000 0.00000 0.00002 0.00002 2.28814 A18 2.13305 0.00004 0.00000 0.00008 0.00008 2.13312 A19 1.92314 0.00004 0.00000 0.00011 0.00011 1.92325 A20 1.94918 -0.00002 0.00000 -0.00020 -0.00020 1.94898 A21 1.89410 -0.00001 0.00000 -0.00004 -0.00004 1.89406 A22 1.96509 0.00001 0.00000 -0.00002 -0.00002 1.96507 A23 1.85441 0.00001 0.00000 0.00013 0.00013 1.85454 A24 1.94438 0.00001 0.00000 0.00007 0.00007 1.94445 A25 1.84969 0.00000 0.00000 0.00009 0.00009 1.84978 A26 1.96511 0.00000 0.00000 -0.00009 -0.00009 1.96502 A27 1.89407 -0.00001 0.00000 -0.00001 -0.00001 1.89406 A28 1.94911 -0.00001 0.00000 -0.00013 -0.00013 1.94898 A29 1.84972 0.00001 0.00000 0.00017 0.00017 1.84988 A30 1.94432 0.00002 0.00000 0.00017 0.00017 1.94449 A31 1.85454 -0.00001 0.00000 -0.00010 -0.00010 1.85445 A32 1.72043 0.00002 0.00000 0.00045 0.00045 1.72087 A33 1.64364 0.00000 0.00000 0.00011 0.00011 1.64375 A34 1.71431 -0.00002 0.00000 -0.00022 -0.00022 1.71409 A35 2.08768 0.00000 0.00000 -0.00004 -0.00004 2.08764 A36 2.02428 0.00000 0.00000 -0.00006 -0.00006 2.02423 A37 2.09545 -0.00001 0.00000 -0.00004 -0.00004 2.09541 A38 2.07697 0.00000 0.00000 -0.00012 -0.00012 2.07684 A39 2.09587 0.00000 0.00000 -0.00002 -0.00002 2.09585 A40 2.08348 0.00000 0.00000 0.00005 0.00005 2.08352 A41 2.08346 0.00001 0.00000 0.00006 0.00006 2.08352 A42 2.07683 0.00000 0.00000 -0.00009 -0.00009 2.07674 A43 2.09595 0.00000 0.00000 -0.00002 -0.00002 2.09593 A44 1.72091 0.00001 0.00000 0.00018 0.00018 1.72109 A45 1.64426 -0.00001 0.00000 -0.00011 -0.00011 1.64415 A46 1.71407 -0.00001 0.00000 -0.00003 -0.00003 1.71404 A47 2.08737 0.00000 0.00000 0.00005 0.00005 2.08743 A48 2.02420 0.00001 0.00000 0.00000 0.00000 2.02419 A49 2.09549 -0.00001 0.00000 -0.00006 -0.00006 2.09543 D1 -0.07022 -0.00001 0.00000 -0.00035 -0.00035 -0.07056 D2 -2.77825 -0.00004 0.00000 -0.00038 -0.00038 -2.77862 D3 1.86060 -0.00002 0.00000 -0.00033 -0.00033 1.86027 D4 3.09113 0.00002 0.00000 0.00004 0.00004 3.09117 D5 0.38310 -0.00001 0.00000 0.00001 0.00001 0.38312 D6 -1.26124 0.00000 0.00000 0.00006 0.00006 -1.26118 D7 0.11718 0.00000 0.00000 0.00027 0.00027 0.11745 D8 -3.04201 -0.00002 0.00000 -0.00008 -0.00008 -3.04209 D9 -0.00030 0.00001 0.00000 0.00030 0.00030 0.00000 D10 -2.66926 -0.00003 0.00000 -0.00003 -0.00003 -2.66930 D11 1.79653 -0.00002 0.00000 -0.00001 -0.00001 1.79652 D12 2.66952 0.00004 0.00000 0.00037 0.00037 2.66990 D13 0.00056 0.00000 0.00000 0.00004 0.00004 0.00060 D14 -1.81683 0.00001 0.00000 0.00006 0.00006 -1.81677 D15 -1.79624 0.00003 0.00000 0.00035 0.00035 -1.79589 D16 1.81797 -0.00001 0.00000 0.00002 0.00002 1.81799 D17 0.00058 0.00000 0.00000 0.00004 0.00004 0.00062 D18 -0.84123 -0.00001 0.00000 -0.00011 -0.00011 -0.84135 D19 -2.94964 -0.00002 0.00000 -0.00018 -0.00018 -2.94982 D20 1.21822 -0.00001 0.00000 -0.00012 -0.00012 1.21810 D21 1.09852 0.00000 0.00000 -0.00010 -0.00010 1.09842 D22 -1.00989 -0.00001 0.00000 -0.00016 -0.00016 -1.01005 D23 -3.12521 0.00000 0.00000 -0.00010 -0.00010 -3.12532 D24 -2.93540 -0.00001 0.00000 -0.00016 -0.00016 -2.93557 D25 1.23937 -0.00001 0.00000 -0.00023 -0.00023 1.23914 D26 -0.87595 0.00000 0.00000 -0.00017 -0.00017 -0.87612 D27 0.07070 -0.00001 0.00000 -0.00015 -0.00015 0.07056 D28 -3.09046 -0.00003 0.00000 -0.00057 -0.00057 -3.09103 D29 2.77797 0.00003 0.00000 0.00010 0.00010 2.77807 D30 -0.38319 0.00001 0.00000 -0.00032 -0.00032 -0.38352 D31 -1.86085 0.00001 0.00000 0.00005 0.00005 -1.86080 D32 1.26118 -0.00001 0.00000 -0.00038 -0.00038 1.26080 D33 -1.09943 0.00001 0.00000 0.00003 0.00003 -1.09940 D34 1.00889 0.00001 0.00000 0.00009 0.00009 1.00898 D35 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D36 0.84061 0.00001 0.00000 -0.00007 -0.00007 0.84054 D37 2.94892 0.00002 0.00000 0.00000 0.00000 2.94892 D38 -1.21882 0.00000 0.00000 -0.00010 -0.00010 -1.21891 D39 2.93460 0.00001 0.00000 0.00008 0.00008 2.93468 D40 -1.24027 0.00001 0.00000 0.00014 0.00014 -1.24013 D41 0.87518 0.00000 0.00000 0.00004 0.00004 0.87522 D42 -0.11737 0.00000 0.00000 -0.00009 -0.00009 -0.11745 D43 3.04166 0.00002 0.00000 0.00030 0.00030 3.04195 D44 2.20389 0.00000 0.00000 -0.00035 -0.00035 2.20354 D45 -2.03737 0.00001 0.00000 -0.00020 -0.00020 -2.03757 D46 0.00118 -0.00001 0.00000 -0.00040 -0.00040 0.00077 D47 -2.04087 0.00000 0.00000 -0.00033 -0.00033 -2.04120 D48 0.00107 0.00000 0.00000 -0.00019 -0.00019 0.00088 D49 2.03961 -0.00001 0.00000 -0.00038 -0.00038 2.03923 D50 0.00105 0.00000 0.00000 -0.00026 -0.00026 0.00079 D51 2.04298 0.00000 0.00000 -0.00011 -0.00011 2.04287 D52 -2.20166 -0.00001 0.00000 -0.00031 -0.00031 -2.20198 D53 1.16918 0.00000 0.00000 -0.00004 -0.00004 1.16913 D54 -0.57376 0.00001 0.00000 -0.00003 -0.00003 -0.57379 D55 2.97651 0.00000 0.00000 0.00001 0.00001 2.97653 D56 -1.03624 0.00001 0.00000 0.00019 0.00019 -1.03605 D57 -2.77917 0.00002 0.00000 0.00020 0.00020 -2.77897 D58 0.77110 0.00001 0.00000 0.00025 0.00025 0.77134 D59 -3.04587 -0.00001 0.00000 -0.00005 -0.00005 -3.04592 D60 1.49438 0.00000 0.00000 -0.00004 -0.00004 1.49434 D61 -1.23854 -0.00001 0.00000 0.00001 0.00001 -1.23853 D62 -1.17001 -0.00001 0.00000 0.00017 0.00017 -1.16984 D63 0.57198 0.00000 0.00000 0.00056 0.00056 0.57254 D64 -2.97739 0.00001 0.00000 0.00020 0.00020 -2.97719 D65 3.04505 0.00000 0.00000 0.00013 0.00013 3.04518 D66 -1.49614 0.00001 0.00000 0.00052 0.00052 -1.49563 D67 1.23767 0.00001 0.00000 0.00016 0.00016 1.23783 D68 1.03527 -0.00001 0.00000 0.00006 0.00006 1.03533 D69 2.77727 0.00000 0.00000 0.00045 0.00045 2.77772 D70 -0.77210 0.00000 0.00000 0.00009 0.00009 -0.77201 D71 1.17711 0.00002 0.00000 0.00005 0.00005 1.17716 D72 -1.71603 0.00003 0.00000 0.00049 0.00049 -1.71554 D73 -0.60875 0.00000 0.00000 -0.00053 -0.00053 -0.60928 D74 2.78129 0.00001 0.00000 -0.00009 -0.00009 2.78121 D75 2.95736 -0.00001 0.00000 -0.00015 -0.00015 2.95721 D76 0.06422 0.00000 0.00000 0.00029 0.00029 0.06451 D77 -2.89481 0.00001 0.00000 0.00042 0.00042 -2.89439 D78 -0.00018 0.00001 0.00000 0.00021 0.00021 0.00003 D79 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00009 D80 2.89474 -0.00001 0.00000 -0.00023 -0.00023 2.89451 D81 -1.17717 -0.00002 0.00000 -0.00009 -0.00009 -1.17726 D82 0.60957 -0.00001 0.00000 0.00006 0.00006 0.60963 D83 -2.95752 0.00000 0.00000 0.00003 0.00003 -2.95749 D84 1.71565 -0.00002 0.00000 -0.00028 -0.00028 1.71537 D85 -2.78080 -0.00002 0.00000 -0.00013 -0.00013 -2.78093 D86 -0.06470 0.00000 0.00000 -0.00017 -0.00017 -0.06487 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-1.204596D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4815 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3954 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.1912 -DE/DX = 0.0 ! ! R4 R(2,3) 1.373 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0633 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2618 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4815 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0633 -DE/DX = 0.0 ! ! R9 R(3,22) 2.2607 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3955 -DE/DX = 0.0 ! ! R11 R(4,8) 1.1911 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5589 -DE/DX = -0.0001 ! ! R13 R(10,17) 1.0789 -DE/DX = 0.0001 ! ! R14 R(10,18) 1.0847 -DE/DX = 0.0 ! ! R15 R(10,22) 1.5188 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5188 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0847 -DE/DX = 0.0 ! ! R18 R(11,16) 1.0789 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3699 -DE/DX = 0.0 ! ! R20 R(12,19) 1.074 -DE/DX = 0.0 ! ! R21 R(13,14) 1.3977 -DE/DX = 0.0 ! ! R22 R(13,20) 1.0731 -DE/DX = 0.0 ! ! R23 R(14,21) 1.0731 -DE/DX = 0.0 ! ! R24 R(14,22) 1.3699 -DE/DX = 0.0 ! ! R25 R(22,23) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.675 -DE/DX = 0.0 ! ! A2 A(2,1,9) 131.0942 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.2213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.0055 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7207 -DE/DX = 0.0 ! ! A6 A(1,2,12) 96.3274 -DE/DX = 0.0 ! ! A7 A(3,2,6) 126.6022 -DE/DX = 0.0 ! ! A8 A(3,2,12) 107.3934 -DE/DX = 0.0 ! ! A9 A(6,2,12) 90.5034 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.0017 -DE/DX = 0.0 ! ! A11 A(2,3,7) 126.5957 -DE/DX = 0.0 ! ! A12 A(2,3,22) 107.4202 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.7102 -DE/DX = 0.0 ! ! A14 A(4,3,22) 96.3641 -DE/DX = 0.0 ! ! A15 A(7,3,22) 90.4878 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.676 -DE/DX = 0.0 ! ! A17 A(3,4,8) 131.0999 -DE/DX = 0.0 ! ! A18 A(5,4,8) 122.2147 -DE/DX = 0.0 ! ! A19 A(1,5,4) 110.1878 -DE/DX = 0.0 ! ! A20 A(11,10,17) 111.68 -DE/DX = 0.0 ! ! A21 A(11,10,18) 108.5241 -DE/DX = 0.0 ! ! A22 A(11,10,22) 112.5915 -DE/DX = 0.0 ! ! A23 A(17,10,18) 106.2497 -DE/DX = 0.0 ! ! A24 A(17,10,22) 111.405 -DE/DX = 0.0 ! ! A25 A(18,10,22) 105.9795 -DE/DX = 0.0 ! ! A26 A(10,11,12) 112.5925 -DE/DX = 0.0 ! ! A27 A(10,11,15) 108.5223 -DE/DX = 0.0 ! ! A28 A(10,11,16) 111.676 -DE/DX = 0.0 ! ! A29 A(12,11,15) 105.9809 -DE/DX = 0.0 ! ! A30 A(12,11,16) 111.4013 -DE/DX = 0.0 ! ! A31 A(15,11,16) 106.2575 -DE/DX = 0.0 ! ! A32 A(2,12,11) 98.5733 -DE/DX = 0.0 ! ! A33 A(2,12,13) 94.1739 -DE/DX = 0.0 ! ! A34 A(2,12,19) 98.2229 -DE/DX = 0.0 ! ! A35 A(11,12,13) 119.6151 -DE/DX = 0.0 ! ! A36 A(11,12,19) 115.9829 -DE/DX = 0.0 ! ! A37 A(13,12,19) 120.0607 -DE/DX = 0.0 ! ! A38 A(12,13,14) 119.0014 -DE/DX = 0.0 ! ! A39 A(12,13,20) 120.0843 -DE/DX = 0.0 ! ! A40 A(14,13,20) 119.3745 -DE/DX = 0.0 ! ! A41 A(13,14,21) 119.3734 -DE/DX = 0.0 ! ! A42 A(13,14,22) 118.9939 -DE/DX = 0.0 ! ! A43 A(21,14,22) 120.0891 -DE/DX = 0.0 ! ! A44 A(3,22,10) 98.6012 -DE/DX = 0.0 ! ! A45 A(3,22,14) 94.209 -DE/DX = 0.0 ! ! A46 A(3,22,23) 98.2092 -DE/DX = 0.0 ! ! A47 A(10,22,14) 119.5976 -DE/DX = 0.0 ! ! A48 A(10,22,23) 115.9779 -DE/DX = 0.0 ! ! A49 A(14,22,23) 120.0627 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.0231 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -159.1818 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 106.6044 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 177.1089 -DE/DX = 0.0 ! ! D5 D(9,1,2,6) 21.9502 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) -72.2636 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 6.7141 -DE/DX = 0.0 ! ! D8 D(9,1,5,4) -174.2943 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0171 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) -152.9376 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) 102.9337 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) 152.9524 -DE/DX = 0.0 ! ! D13 D(6,2,3,7) 0.0319 -DE/DX = 0.0 ! ! D14 D(6,2,3,22) -104.0969 -DE/DX = 0.0 ! ! D15 D(12,2,3,4) -102.9172 -DE/DX = 0.0 ! ! D16 D(12,2,3,7) 104.1623 -DE/DX = 0.0 ! ! D17 D(12,2,3,22) 0.0335 -DE/DX = 0.0 ! ! D18 D(1,2,12,11) -48.1991 -DE/DX = 0.0 ! ! D19 D(1,2,12,13) -169.0021 -DE/DX = 0.0 ! ! D20 D(1,2,12,19) 69.7989 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) 62.9404 -DE/DX = 0.0 ! ! D22 D(3,2,12,13) -57.8626 -DE/DX = 0.0 ! ! D23 D(3,2,12,19) -179.0616 -DE/DX = 0.0 ! ! D24 D(6,2,12,11) -168.1862 -DE/DX = 0.0 ! ! D25 D(6,2,12,13) 71.0109 -DE/DX = 0.0 ! ! D26 D(6,2,12,19) -50.1882 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 4.051 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -177.0701 -DE/DX = 0.0 ! ! D29 D(7,3,4,5) 159.1658 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) -21.9553 -DE/DX = 0.0 ! ! D31 D(22,3,4,5) -106.6187 -DE/DX = 0.0 ! ! D32 D(22,3,4,8) 72.2601 -DE/DX = 0.0 ! ! D33 D(2,3,22,10) -62.9927 -DE/DX = 0.0 ! ! D34 D(2,3,22,14) 57.8049 -DE/DX = 0.0 ! ! D35 D(2,3,22,23) 179.0111 -DE/DX = 0.0 ! ! D36 D(4,3,22,10) 48.1632 -DE/DX = 0.0 ! ! D37 D(4,3,22,14) 168.9607 -DE/DX = 0.0 ! ! D38 D(4,3,22,23) -69.8331 -DE/DX = 0.0 ! ! D39 D(7,3,22,10) 168.1403 -DE/DX = 0.0 ! ! D40 D(7,3,22,14) -71.0622 -DE/DX = 0.0 ! ! D41 D(7,3,22,23) 50.144 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -6.7245 -DE/DX = 0.0 ! ! D43 D(8,4,5,1) 174.274 -DE/DX = 0.0 ! ! D44 D(17,10,11,12) 126.2733 -DE/DX = 0.0 ! ! D45 D(17,10,11,15) -116.7326 -DE/DX = 0.0 ! ! D46 D(17,10,11,16) 0.0673 -DE/DX = 0.0 ! ! D47 D(18,10,11,12) -116.933 -DE/DX = 0.0 ! ! D48 D(18,10,11,15) 0.0611 -DE/DX = 0.0 ! ! D49 D(18,10,11,16) 116.8611 -DE/DX = 0.0 ! ! D50 D(22,10,11,12) 0.06 -DE/DX = 0.0 ! ! D51 D(22,10,11,15) 117.0541 -DE/DX = 0.0 ! ! D52 D(22,10,11,16) -126.146 -DE/DX = 0.0 ! ! D53 D(11,10,22,3) 66.9888 -DE/DX = 0.0 ! ! D54 D(11,10,22,14) -32.8738 -DE/DX = 0.0 ! ! D55 D(11,10,22,23) 170.5417 -DE/DX = 0.0 ! ! D56 D(17,10,22,3) -59.3723 -DE/DX = 0.0 ! ! D57 D(17,10,22,14) -159.235 -DE/DX = 0.0 ! ! D58 D(17,10,22,23) 44.1806 -DE/DX = 0.0 ! ! D59 D(18,10,22,3) -174.5158 -DE/DX = 0.0 ! ! D60 D(18,10,22,14) 85.6216 -DE/DX = 0.0 ! ! D61 D(18,10,22,23) -70.9629 -DE/DX = 0.0 ! ! D62 D(10,11,12,2) -67.0369 -DE/DX = 0.0 ! ! D63 D(10,11,12,13) 32.772 -DE/DX = 0.0 ! ! D64 D(10,11,12,19) -170.5918 -DE/DX = 0.0 ! ! D65 D(15,11,12,2) 174.4685 -DE/DX = 0.0 ! ! D66 D(15,11,12,13) -85.7226 -DE/DX = 0.0 ! ! D67 D(15,11,12,19) 70.9135 -DE/DX = 0.0 ! ! D68 D(16,11,12,2) 59.3168 -DE/DX = 0.0 ! ! D69 D(16,11,12,13) 159.1256 -DE/DX = 0.0 ! ! D70 D(16,11,12,19) -44.2382 -DE/DX = 0.0 ! ! D71 D(2,12,13,14) 67.4434 -DE/DX = 0.0 ! ! D72 D(2,12,13,20) -98.3212 -DE/DX = 0.0 ! ! D73 D(11,12,13,14) -34.879 -DE/DX = 0.0 ! ! D74 D(11,12,13,20) 159.3563 -DE/DX = 0.0 ! ! D75 D(19,12,13,14) 169.4444 -DE/DX = 0.0 ! ! D76 D(19,12,13,20) 3.6797 -DE/DX = 0.0 ! ! D77 D(12,13,14,21) -165.8604 -DE/DX = 0.0 ! ! D78 D(12,13,14,22) -0.0104 -DE/DX = 0.0 ! ! D79 D(20,13,14,21) 0.0067 -DE/DX = 0.0 ! ! D80 D(20,13,14,22) 165.8567 -DE/DX = 0.0 ! ! D81 D(13,14,22,3) -67.447 -DE/DX = 0.0 ! ! D82 D(13,14,22,10) 34.9255 -DE/DX = 0.0 ! ! D83 D(13,14,22,23) -169.4536 -DE/DX = 0.0 ! ! D84 D(21,14,22,3) 98.2995 -DE/DX = 0.0 ! ! D85 D(21,14,22,10) -159.328 -DE/DX = 0.0 ! ! D86 D(21,14,22,23) -3.707 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420989 1.143929 -0.218790 2 6 0 0.357667 0.686491 -1.143478 3 6 0 0.356954 -0.686483 -1.143426 4 6 0 1.420060 -1.144846 -0.219035 5 8 0 1.957136 -0.000674 0.372423 6 1 0 0.038895 1.320626 -1.935226 7 1 0 0.037943 -1.320238 -1.935359 8 8 0 1.802532 -2.239567 0.053193 9 8 0 1.803982 2.238394 0.053806 10 6 0 -0.940034 -0.779844 1.455410 11 6 0 -0.938632 0.779093 1.456093 12 6 0 -1.386330 1.363565 0.127660 13 6 0 -2.320515 0.700269 -0.623321 14 6 0 -2.321171 -0.697448 -0.624137 15 1 0 -1.657510 1.124012 2.191565 16 1 0 0.017633 1.176618 1.758848 17 1 0 0.015103 -1.179411 1.758922 18 1 0 -1.660305 -1.124145 2.189804 19 1 0 -1.257740 2.423592 0.012774 20 1 0 -2.884060 1.227356 -1.369107 21 1 0 -2.885127 -1.223115 -1.370612 22 6 0 -1.387404 -1.362339 0.125953 23 1 0 -1.259796 -2.422374 0.010023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481537 0.000000 3 C 2.310310 1.372974 0.000000 4 C 2.288775 2.310210 1.481483 0.000000 5 O 1.395386 2.308344 2.308401 1.395494 0.000000 6 H 2.210782 1.063300 2.180961 3.306278 3.278830 7 H 3.306289 2.180886 1.063283 2.210606 3.278782 8 O 3.415786 3.475842 2.435912 1.191137 2.266815 9 O 1.191153 2.435923 3.475940 3.415868 2.266804 10 C 3.475382 3.253980 2.906002 2.916683 3.189602 11 C 2.916531 2.906327 3.253299 3.474338 3.188707 12 C 2.837131 2.261802 2.976138 3.779967 3.619368 13 C 3.789371 2.728262 3.059809 4.190442 4.447598 14 C 4.190315 3.059604 2.728028 3.789602 4.447756 15 H 3.909906 3.921081 4.296292 4.519972 4.199983 16 H 2.425186 2.962995 3.465470 3.356787 2.658922 17 H 3.359429 3.467400 2.963691 2.426399 2.661445 18 H 4.521046 4.296671 3.920626 3.910446 4.201302 19 H 2.977709 2.638935 3.690068 4.467449 4.042505 20 H 4.456864 3.294273 3.770660 5.047322 5.289439 21 H 5.047002 3.770133 3.294037 4.457230 5.289617 22 C 3.779855 2.975640 2.260728 2.836931 3.619507 23 H 4.467380 3.689417 2.637735 2.977613 4.042848 6 7 8 9 10 6 H 0.000000 7 H 2.640864 0.000000 8 O 4.442882 2.813055 0.000000 9 O 2.813197 4.442920 4.477962 0.000000 10 C 4.106907 3.570123 3.408617 4.313221 0.000000 11 C 3.570695 4.106438 4.312124 3.408504 1.558938 12 C 2.507710 3.672520 4.812167 3.308908 2.560528 13 C 2.769974 3.371383 5.108799 4.453741 2.901308 14 C 3.370681 2.769944 4.454417 5.108392 2.497769 15 H 4.466190 5.087280 5.278086 4.218268 2.163646 16 H 3.696941 4.458909 4.214908 2.688044 2.199305 17 H 4.460659 3.697035 2.688558 4.217689 1.078916 18 H 5.087245 4.465363 4.219066 5.279246 1.084744 19 H 2.586987 4.414780 5.577809 3.067593 3.527625 20 H 2.978734 3.917777 6.000553 5.002461 3.973158 21 H 3.916543 2.978710 5.003454 5.999897 3.459231 22 C 3.671660 2.506470 3.309157 4.812009 1.518848 23 H 4.413688 2.585216 3.068083 5.577761 2.211176 11 12 13 14 15 11 C 0.000000 12 C 1.518807 0.000000 13 C 2.497954 1.369903 0.000000 14 C 2.901542 2.384723 1.397718 0.000000 15 H 1.084746 2.095382 2.922792 3.418530 0.000000 16 H 1.078948 2.160286 3.371731 3.828935 1.730929 17 H 2.199330 3.330429 3.829281 3.371859 2.879335 18 H 2.163667 3.242869 3.417314 2.921828 2.248159 19 H 2.211193 1.073961 2.122250 3.358189 2.568239 20 H 3.459391 2.121806 1.073126 2.139321 3.767425 21 H 3.973404 3.343968 2.139308 1.073125 4.439049 22 C 2.560547 2.725904 2.384630 1.369903 3.243710 23 H 3.527556 3.789879 3.358147 2.122274 4.182602 16 17 18 19 20 16 H 0.000000 17 H 2.356030 0.000000 18 H 2.880054 1.730811 0.000000 19 H 2.496055 4.201284 4.181860 0.000000 20 H 4.266907 4.897166 4.437677 2.446527 0.000000 21 H 4.896760 4.266993 3.766504 4.226182 2.450471 22 C 3.329682 2.160342 2.095398 3.789841 3.343905 23 H 4.200352 2.495791 2.568512 4.845967 4.226199 21 22 23 21 H 0.000000 22 C 2.121854 0.000000 23 H 2.446647 1.073964 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 -1.438183 -1.144417 -0.204956 2 6 0 -0.386215 -0.686426 -1.142272 3 6 0 -0.386024 0.686548 -1.142005 4 6 0 -1.438128 1.144359 -0.204840 5 8 0 -1.967627 -0.000112 0.392838 6 1 0 -0.076733 -1.320313 -1.937893 7 1 0 -0.076787 1.320551 -1.937608 8 8 0 -1.817720 2.238890 0.072140 9 8 0 -1.817459 -2.239071 0.072041 10 6 0 0.942041 0.779994 1.441085 11 6 0 0.941241 -0.778943 1.441531 12 6 0 1.373178 -1.363034 0.107723 13 6 0 2.298025 -0.699262 -0.654314 14 6 0 2.298139 0.698456 -0.654910 15 1 0 1.669030 -1.123704 2.168262 16 1 0 -0.011168 -1.176882 1.755682 17 1 0 -0.009534 1.179147 1.756109 18 1 0 1.670949 1.124454 2.166833 19 1 0 1.243620 -2.423092 -0.005784 20 1 0 2.852774 -1.226015 -1.406899 21 1 0 2.852891 1.224456 -1.408018 22 6 0 1.373194 1.362870 0.106446 23 1 0 1.243800 2.422875 -0.007770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023774 0.9005962 0.6864061 ********************************************************************** 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 -- -20.52376 -20.47535 -20.47485 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22297 -11.22229 -11.22166 -11.22129 -11.19547 Alpha occ. eigenvalues -- -11.19509 -11.19401 -11.19366 -1.50663 -1.44281 Alpha occ. eigenvalues -- -1.39054 -1.17837 -1.11766 -1.04655 -1.04303 Alpha occ. eigenvalues -- -0.94133 -0.87700 -0.84838 -0.83776 -0.79473 Alpha occ. eigenvalues -- -0.73199 -0.70685 -0.69606 -0.69206 -0.65795 Alpha occ. eigenvalues -- -0.63650 -0.63101 -0.61804 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57839 -0.57402 -0.57261 -0.51828 -0.51780 Alpha occ. eigenvalues -- -0.49787 -0.48471 -0.47219 -0.46048 -0.44078 Alpha occ. eigenvalues -- -0.35528 -0.32323 Alpha virt. eigenvalues -- 0.05806 0.09591 0.21747 0.22485 0.23865 Alpha virt. eigenvalues -- 0.27488 0.28345 0.28730 0.30201 0.30692 Alpha virt. eigenvalues -- 0.33304 0.33923 0.35536 0.36079 0.38318 Alpha virt. eigenvalues -- 0.38936 0.40582 0.41112 0.42103 0.44819 Alpha virt. eigenvalues -- 0.47677 0.49061 0.56545 0.57757 0.64796 Alpha virt. eigenvalues -- 0.67559 0.68335 0.72615 0.83604 0.88139 Alpha virt. eigenvalues -- 0.89025 0.90469 0.93511 0.94380 0.98051 Alpha virt. eigenvalues -- 0.98425 1.00142 1.01711 1.03183 1.03632 Alpha virt. eigenvalues -- 1.07178 1.07850 1.07984 1.10519 1.11755 Alpha virt. eigenvalues -- 1.13159 1.16324 1.18562 1.21663 1.23291 Alpha virt. eigenvalues -- 1.26239 1.26641 1.29426 1.29757 1.30156 Alpha virt. eigenvalues -- 1.32041 1.33764 1.34171 1.35392 1.38449 Alpha virt. eigenvalues -- 1.40047 1.42170 1.43184 1.50878 1.54287 Alpha virt. eigenvalues -- 1.60824 1.64328 1.70201 1.76950 1.77231 Alpha virt. eigenvalues -- 1.82417 1.88868 1.90560 1.93175 1.93628 Alpha virt. eigenvalues -- 1.96258 1.96591 2.00670 2.02861 2.09146 Alpha virt. eigenvalues -- 2.14217 2.16484 2.32309 2.43080 2.51571 Alpha virt. eigenvalues -- 2.63993 3.29661 3.57299 3.74192 3.96335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.406674 0.145471 -0.075682 -0.082235 0.185006 -0.025848 2 C 0.145471 5.966047 0.187663 -0.075681 -0.104340 0.395160 3 C -0.075682 0.187663 5.966461 0.145283 -0.104341 -0.024594 4 C -0.082235 -0.075681 0.145283 4.406741 0.185121 0.002261 5 O 0.185006 -0.104340 -0.104341 0.185121 8.640055 0.001394 6 H -0.025848 0.395160 -0.024594 0.002261 0.001394 0.378442 7 H 0.002259 -0.024592 0.395168 -0.025868 0.001394 -0.000122 8 O -0.001275 0.003663 -0.082078 0.565253 -0.045029 -0.000003 9 O 0.565237 -0.082083 0.003665 -0.001275 -0.045027 -0.000911 10 C 0.002128 -0.002595 -0.015601 -0.018047 0.000842 0.000012 11 C -0.018042 -0.015579 -0.002600 0.002126 0.000836 0.000204 12 C -0.005631 0.045912 -0.019565 0.001191 -0.000440 -0.009546 13 C 0.000022 -0.026687 -0.030522 0.000284 -0.000014 -0.005075 14 C 0.000284 -0.030562 -0.026744 0.000026 -0.000014 -0.000016 15 H 0.000034 0.001201 -0.000018 0.000004 0.000026 0.000002 16 H 0.002817 -0.004791 0.000573 -0.000186 0.000601 0.000034 17 H -0.000183 0.000570 -0.004769 0.002835 0.000577 -0.000008 18 H 0.000004 -0.000019 0.001202 0.000034 0.000026 0.000001 19 H 0.000760 -0.009857 0.000443 -0.000021 0.000022 0.000216 20 H -0.000020 0.000890 -0.000005 0.000002 0.000000 0.000137 21 H 0.000002 -0.000005 0.000891 -0.000020 0.000000 0.000000 22 C 0.001193 -0.019624 0.045796 -0.005638 -0.000439 0.000602 23 H -0.000021 0.000444 -0.009892 0.000760 0.000022 -0.000007 7 8 9 10 11 12 1 C 0.002259 -0.001275 0.565237 0.002128 -0.018042 -0.005631 2 C -0.024592 0.003663 -0.082083 -0.002595 -0.015579 0.045912 3 C 0.395168 -0.082078 0.003665 -0.015601 -0.002600 -0.019565 4 C -0.025868 0.565253 -0.001275 -0.018047 0.002126 0.001191 5 O 0.001394 -0.045029 -0.045027 0.000842 0.000836 -0.000440 6 H -0.000122 -0.000003 -0.000911 0.000012 0.000204 -0.009546 7 H 0.378471 -0.000910 -0.000003 0.000204 0.000012 0.000602 8 O -0.000910 8.142056 -0.000001 -0.002740 0.000035 0.000001 9 O -0.000003 -0.000001 8.142140 0.000035 -0.002740 -0.000236 10 C 0.000204 -0.002740 0.000035 5.494687 0.219389 -0.063610 11 C 0.000012 0.000035 -0.002740 0.219389 5.494812 0.263968 12 C 0.000602 0.000001 -0.000236 -0.063610 0.263968 5.465743 13 C -0.000014 0.000002 0.000030 0.009919 -0.105576 0.441749 14 C -0.005093 0.000030 0.000002 -0.105657 0.009921 -0.103347 15 H 0.000001 0.000000 -0.000020 -0.043384 0.396836 -0.053598 16 H -0.000008 -0.000009 0.002996 -0.032867 0.380043 -0.042852 17 H 0.000035 0.003004 -0.000009 0.380078 -0.032857 0.002904 18 H 0.000001 -0.000020 0.000000 0.396849 -0.043387 0.003716 19 H -0.000007 0.000000 0.001400 0.002202 -0.033041 0.397141 20 H 0.000000 0.000000 0.000000 0.000000 0.001921 -0.036909 21 H 0.000137 0.000000 0.000000 0.001922 -0.000001 0.002527 22 C -0.009599 -0.000231 0.000001 0.263999 -0.063610 -0.041849 23 H 0.000216 0.001397 0.000000 -0.033047 0.002203 0.000027 13 14 15 16 17 18 1 C 0.000022 0.000284 0.000034 0.002817 -0.000183 0.000004 2 C -0.026687 -0.030562 0.001201 -0.004791 0.000570 -0.000019 3 C -0.030522 -0.026744 -0.000018 0.000573 -0.004769 0.001202 4 C 0.000284 0.000026 0.000004 -0.000186 0.002835 0.000034 5 O -0.000014 -0.000014 0.000026 0.000601 0.000577 0.000026 6 H -0.005075 -0.000016 0.000002 0.000034 -0.000008 0.000001 7 H -0.000014 -0.005093 0.000001 -0.000008 0.000035 0.000001 8 O 0.000002 0.000030 0.000000 -0.000009 0.003004 -0.000020 9 O 0.000030 0.000002 -0.000020 0.002996 -0.000009 0.000000 10 C 0.009919 -0.105657 -0.043384 -0.032867 0.380078 0.396849 11 C -0.105576 0.009921 0.396836 0.380043 -0.032857 -0.043387 12 C 0.441749 -0.103347 -0.053598 -0.042852 0.002904 0.003716 13 C 5.267053 0.421800 -0.001961 0.003844 -0.000266 0.000169 14 C 0.421800 5.267026 0.000164 -0.000264 0.003848 -0.001979 15 H -0.001961 0.000164 0.472122 -0.025163 0.001855 -0.006035 16 H 0.003844 -0.000264 -0.025163 0.457575 -0.004038 0.001860 17 H -0.000266 0.003848 0.001855 -0.004038 0.457570 -0.025179 18 H 0.000169 -0.001979 -0.006035 0.001860 -0.025179 0.472148 19 H -0.036384 0.003158 -0.000870 -0.000601 -0.000038 -0.000021 20 H 0.404814 -0.034936 -0.000026 -0.000026 0.000001 -0.000006 21 H -0.034947 0.404825 -0.000006 0.000001 -0.000026 -0.000026 22 C -0.103385 0.441746 0.003718 0.002903 -0.042832 -0.053603 23 H 0.003161 -0.036387 -0.000021 -0.000038 -0.000604 -0.000867 19 20 21 22 23 1 C 0.000760 -0.000020 0.000002 0.001193 -0.000021 2 C -0.009857 0.000890 -0.000005 -0.019624 0.000444 3 C 0.000443 -0.000005 0.000891 0.045796 -0.009892 4 C -0.000021 0.000002 -0.000020 -0.005638 0.000760 5 O 0.000022 0.000000 0.000000 -0.000439 0.000022 6 H 0.000216 0.000137 0.000000 0.000602 -0.000007 7 H -0.000007 0.000000 0.000137 -0.009599 0.000216 8 O 0.000000 0.000000 0.000000 -0.000231 0.001397 9 O 0.001400 0.000000 0.000000 0.000001 0.000000 10 C 0.002202 0.000000 0.001922 0.263999 -0.033047 11 C -0.033041 0.001921 -0.000001 -0.063610 0.002203 12 C 0.397141 -0.036909 0.002527 -0.041849 0.000027 13 C -0.036384 0.404814 -0.034947 -0.103385 0.003161 14 C 0.003158 -0.034936 0.404825 0.441746 -0.036387 15 H -0.000870 -0.000026 -0.000006 0.003718 -0.000021 16 H -0.000601 -0.000026 0.000001 0.002903 -0.000038 17 H -0.000038 0.000001 -0.000026 -0.042832 -0.000604 18 H -0.000021 -0.000006 -0.000026 -0.053603 -0.000867 19 H 0.415097 -0.002019 -0.000032 0.000027 0.000001 20 H -0.002019 0.422434 -0.001634 0.002526 -0.000032 21 H -0.000032 -0.001634 0.422452 -0.036909 -0.002022 22 C 0.000027 0.002526 -0.036909 5.466201 0.397156 23 H 0.000001 -0.000032 -0.002022 0.397156 0.415153 Mulliken charges: 1 1 C 0.897046 2 C -0.350605 3 C -0.350734 4 C 0.897049 5 O -0.716279 6 H 0.287667 7 H 0.287715 8 O -0.583145 9 O -0.583201 10 C -0.454720 11 C -0.454875 12 C -0.247897 13 C -0.208018 14 C -0.207832 15 H 0.255141 16 H 0.257595 17 H 0.257532 18 H 0.255130 19 H 0.262425 20 H 0.242888 21 H 0.242872 22 C -0.248150 23 H 0.262396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.897046 2 C -0.062939 3 C -0.063019 4 C 0.897049 5 O -0.716279 8 O -0.583145 9 O -0.583201 10 C 0.057941 11 C 0.057861 12 C 0.014528 13 C 0.034870 14 C 0.035040 22 C 0.014247 Electronic spatial extent (au): = 1847.8107 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5111 Y= 0.0009 Z= -2.2070 Tot= 5.9366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0101 YY= -84.6352 ZZ= -70.1075 XY= -0.0026 XZ= 2.0908 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7592 YY= -4.3843 ZZ= 10.1435 XY= -0.0026 XZ= 2.0908 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5443 YYY= 0.0038 ZZZ= 1.6618 XYY= 30.7295 XXY= -0.0058 XXZ= -14.3829 XZZ= 0.5297 YZZ= 0.0015 YYZ= -5.9579 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.1073 YYYY= -857.5602 ZZZZ= -408.6658 XXXY= -0.0029 XXXZ= -12.9171 YYYX= -0.0290 YYYZ= -0.0091 ZZZX= -7.5559 ZZZY= -0.0003 XXYY= -375.5272 XXZZ= -245.9988 YYZZ= -186.0575 XXYZ= 0.0061 YYXZ= -0.9459 ZZXY= -0.0001 N-N= 8.242469723267D+02 E-N=-3.065615571543D+03 KE= 6.044429950877D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP64|FTS|RHF|3-21G|C10H10O3|AMS111|05-Dec- 2013|0||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity||Ex o Frozen 2||0,1|C,1.4209893118,1.1439290396,-0.218789589|C,0.357666950 8,0.6864911952,-1.1434779082|C,0.3569541294,-0.6864827093,-1.143426498 3|C,1.4200603979,-1.1448460831,-0.2190353883|O,1.9571360675,-0.0006742 634,0.3724231264|H,0.0388953903,1.3206256536,-1.9352257099|H,0.0379431 779,-1.3202382236,-1.9353588959|O,1.8025320556,-2.2395672331,0.0531933 805|O,1.8039821302,2.2383942366,0.0538062574|C,-0.9400336554,-0.779844 1217,1.4554103946|C,-0.9386322649,0.7790927328,1.4560929957|C,-1.38633 03349,1.3635649433,0.1276604267|C,-2.3205150567,0.7002694625,-0.623320 6398|C,-2.3211708178,-0.6974483593,-0.6241373742|H,-1.6575097399,1.124 0121679,2.1915650434|H,0.0176327909,1.1766182242,1.758847796|H,0.01510 32519,-1.1794106279,1.7589219347|H,-1.6603054385,-1.1241446624,2.18980 41477|H,-1.2577401579,2.4235918256,0.0127740908|H,-2.8840596482,1.2273 556737,-1.3691073296|H,-2.8851273928,-1.2231145808,-1.3706122706|C,-1. 3874043757,-1.3623388084,0.1259525548|H,-1.2597961316,-2.4223741821,0. 0100231451||Version=EM64W-G09RevD.01|State=1-A|HF=-605.603591|RMSD=4.5 54e-009|RMSF=3.612e-005|Dipole=-2.1785213,0.0006111,-0.8421967|Quadrup ole=-4.3174497,-3.2595817,7.5770314,-0.0012826,-1.4120481,-0.0001626|P G=C01 [X(C10H10O3)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 8 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 10:30:52 2013.