Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4416. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product _opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- JS_endo_product_opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96245 -0.6593 1.46707 C 1.05741 -1.29345 0.09483 C 1.05774 1.29342 0.09404 C 0.96258 0.66019 1.46666 H 1.03211 2.37238 0.13466 H 1.03149 -2.37238 0.13613 C 2.35379 0.77971 -0.587 H 2.40832 1.16328 -1.5994 H 3.20868 1.15787 -0.04299 C 2.35368 -0.78056 -0.58633 H 2.40852 -1.16503 -1.59837 H 3.2083 -1.15836 -0.04164 H 0.90301 -1.26066 2.35132 H 0.90332 1.26211 2.35055 C -1.47771 -1.15067 -0.1796 C -0.1266 -0.77038 -0.75197 C -0.12653 0.77015 -0.75223 C -1.47746 1.15075 -0.17962 O -2.19654 0.00011 0.07785 O -1.91503 2.23428 0.0424 O -1.91553 -2.23412 0.04235 H -0.06145 -1.17859 -1.75288 H -0.06167 1.178 -1.75332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 estimate D2E/DX2 ! ! R2 R(1,4) 1.3195 estimate D2E/DX2 ! ! R3 R(1,13) 1.071 estimate D2E/DX2 ! ! R4 R(2,6) 1.08 estimate D2E/DX2 ! ! R5 R(2,10) 1.5516 estimate D2E/DX2 ! ! R6 R(2,16) 1.5468 estimate D2E/DX2 ! ! R7 R(3,4) 1.5146 estimate D2E/DX2 ! ! R8 R(3,5) 1.08 estimate D2E/DX2 ! ! R9 R(3,7) 1.5516 estimate D2E/DX2 ! ! R10 R(3,17) 1.5468 estimate D2E/DX2 ! ! R11 R(4,14) 1.071 estimate D2E/DX2 ! ! R12 R(7,8) 1.084 estimate D2E/DX2 ! ! R13 R(7,9) 1.0816 estimate D2E/DX2 ! ! R14 R(7,10) 1.5603 estimate D2E/DX2 ! ! R15 R(10,11) 1.084 estimate D2E/DX2 ! ! R16 R(10,12) 1.0816 estimate D2E/DX2 ! ! R17 R(15,16) 1.5158 estimate D2E/DX2 ! ! R18 R(15,19) 1.381 estimate D2E/DX2 ! ! R19 R(15,21) 1.1895 estimate D2E/DX2 ! ! R20 R(16,17) 1.5405 estimate D2E/DX2 ! ! R21 R(16,22) 1.0829 estimate D2E/DX2 ! ! R22 R(17,18) 1.5158 estimate D2E/DX2 ! ! R23 R(17,23) 1.0829 estimate D2E/DX2 ! ! R24 R(18,19) 1.3811 estimate D2E/DX2 ! ! R25 R(18,20) 1.1895 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.7328 estimate D2E/DX2 ! ! A2 A(2,1,13) 121.0907 estimate D2E/DX2 ! ! A3 A(4,1,13) 124.1764 estimate D2E/DX2 ! ! A4 A(1,2,6) 112.464 estimate D2E/DX2 ! ! A5 A(1,2,10) 108.1623 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.8432 estimate D2E/DX2 ! ! A7 A(6,2,10) 111.5345 estimate D2E/DX2 ! ! A8 A(6,2,16) 109.9002 estimate D2E/DX2 ! ! A9 A(10,2,16) 106.7016 estimate D2E/DX2 ! ! A10 A(4,3,5) 112.4632 estimate D2E/DX2 ! ! A11 A(4,3,7) 108.1697 estimate D2E/DX2 ! ! A12 A(4,3,17) 107.8355 estimate D2E/DX2 ! ! A13 A(5,3,7) 111.536 estimate D2E/DX2 ! ! A14 A(5,3,17) 109.8993 estimate D2E/DX2 ! ! A15 A(7,3,17) 106.7018 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.7311 estimate D2E/DX2 ! ! A17 A(1,4,14) 124.177 estimate D2E/DX2 ! ! A18 A(3,4,14) 121.0917 estimate D2E/DX2 ! ! A19 A(3,7,8) 109.5605 estimate D2E/DX2 ! ! A20 A(3,7,9) 108.8873 estimate D2E/DX2 ! ! A21 A(3,7,10) 109.3197 estimate D2E/DX2 ! ! A22 A(8,7,9) 107.8352 estimate D2E/DX2 ! ! A23 A(8,7,10) 110.7473 estimate D2E/DX2 ! ! A24 A(9,7,10) 110.4554 estimate D2E/DX2 ! ! A25 A(2,10,7) 109.3179 estimate D2E/DX2 ! ! A26 A(2,10,11) 109.566 estimate D2E/DX2 ! ! A27 A(2,10,12) 108.8805 estimate D2E/DX2 ! ! A28 A(7,10,11) 110.7489 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.4549 estimate D2E/DX2 ! ! A30 A(11,10,12) 107.8371 estimate D2E/DX2 ! ! A31 A(16,15,19) 108.9827 estimate D2E/DX2 ! ! A32 A(16,15,21) 128.8341 estimate D2E/DX2 ! ! A33 A(19,15,21) 122.183 estimate D2E/DX2 ! ! A34 A(2,16,15) 112.9997 estimate D2E/DX2 ! ! A35 A(2,16,17) 109.7686 estimate D2E/DX2 ! ! A36 A(2,16,22) 109.4191 estimate D2E/DX2 ! ! A37 A(15,16,17) 104.5358 estimate D2E/DX2 ! ! A38 A(15,16,22) 107.9421 estimate D2E/DX2 ! ! A39 A(17,16,22) 112.1357 estimate D2E/DX2 ! ! A40 A(3,17,16) 109.7698 estimate D2E/DX2 ! ! A41 A(3,17,18) 113.0002 estimate D2E/DX2 ! ! A42 A(3,17,23) 109.4215 estimate D2E/DX2 ! ! A43 A(16,17,18) 104.5352 estimate D2E/DX2 ! ! A44 A(16,17,23) 112.1337 estimate D2E/DX2 ! ! A45 A(18,17,23) 107.9404 estimate D2E/DX2 ! ! A46 A(17,18,19) 108.9818 estimate D2E/DX2 ! ! A47 A(17,18,20) 128.8355 estimate D2E/DX2 ! ! A48 A(19,18,20) 122.1825 estimate D2E/DX2 ! ! A49 A(15,19,18) 112.8595 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -178.684 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 57.6967 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -57.3489 estimate D2E/DX2 ! ! D4 D(13,1,2,6) 1.4292 estimate D2E/DX2 ! ! D5 D(13,1,2,10) -122.1901 estimate D2E/DX2 ! ! D6 D(13,1,2,16) 122.7643 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0034 estimate D2E/DX2 ! ! D8 D(2,1,4,14) -179.8783 estimate D2E/DX2 ! ! D9 D(13,1,4,3) 179.8794 estimate D2E/DX2 ! ! D10 D(13,1,4,14) 0.0045 estimate D2E/DX2 ! ! D11 D(1,2,10,7) -54.4457 estimate D2E/DX2 ! ! D12 D(1,2,10,11) -175.9797 estimate D2E/DX2 ! ! D13 D(1,2,10,12) 66.3024 estimate D2E/DX2 ! ! D14 D(6,2,10,7) -178.6239 estimate D2E/DX2 ! ! D15 D(6,2,10,11) 59.8421 estimate D2E/DX2 ! ! D16 D(6,2,10,12) -57.8758 estimate D2E/DX2 ! ! D17 D(16,2,10,7) 61.3469 estimate D2E/DX2 ! ! D18 D(16,2,10,11) -60.1872 estimate D2E/DX2 ! ! D19 D(16,2,10,12) -177.9051 estimate D2E/DX2 ! ! D20 D(1,2,16,15) -61.9042 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 54.3458 estimate D2E/DX2 ! ! D22 D(1,2,16,22) 177.7988 estimate D2E/DX2 ! ! D23 D(6,2,16,15) 61.0132 estimate D2E/DX2 ! ! D24 D(6,2,16,17) 177.2633 estimate D2E/DX2 ! ! D25 D(6,2,16,22) -59.2838 estimate D2E/DX2 ! ! D26 D(10,2,16,15) -177.9103 estimate D2E/DX2 ! ! D27 D(10,2,16,17) -61.6603 estimate D2E/DX2 ! ! D28 D(10,2,16,22) 61.7927 estimate D2E/DX2 ! ! D29 D(5,3,4,1) 178.6885 estimate D2E/DX2 ! ! D30 D(5,3,4,14) -1.4324 estimate D2E/DX2 ! ! D31 D(7,3,4,1) -57.6854 estimate D2E/DX2 ! ! D32 D(7,3,4,14) 122.1936 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 57.3603 estimate D2E/DX2 ! ! D34 D(17,3,4,14) -122.7607 estimate D2E/DX2 ! ! D35 D(4,3,7,8) 175.9545 estimate D2E/DX2 ! ! D36 D(4,3,7,9) -66.329 estimate D2E/DX2 ! ! D37 D(4,3,7,10) 54.4248 estimate D2E/DX2 ! ! D38 D(5,3,7,8) -59.8621 estimate D2E/DX2 ! ! D39 D(5,3,7,9) 57.8544 estimate D2E/DX2 ! ! D40 D(5,3,7,10) 178.6082 estimate D2E/DX2 ! ! D41 D(17,3,7,8) 60.1671 estimate D2E/DX2 ! ! D42 D(17,3,7,9) 177.8836 estimate D2E/DX2 ! ! D43 D(17,3,7,10) -61.3626 estimate D2E/DX2 ! ! D44 D(4,3,17,16) -54.3729 estimate D2E/DX2 ! ! D45 D(4,3,17,18) 61.8775 estimate D2E/DX2 ! ! D46 D(4,3,17,23) -177.8257 estimate D2E/DX2 ! ! D47 D(5,3,17,16) -177.2839 estimate D2E/DX2 ! ! D48 D(5,3,17,18) -61.0336 estimate D2E/DX2 ! ! D49 D(5,3,17,23) 59.2633 estimate D2E/DX2 ! ! D50 D(7,3,17,16) 61.6382 estimate D2E/DX2 ! ! D51 D(7,3,17,18) 177.8885 estimate D2E/DX2 ! ! D52 D(7,3,17,23) -61.8146 estimate D2E/DX2 ! ! D53 D(3,7,10,2) 0.0139 estimate D2E/DX2 ! ! D54 D(3,7,10,11) 120.8302 estimate D2E/DX2 ! ! D55 D(3,7,10,12) -119.7698 estimate D2E/DX2 ! ! D56 D(8,7,10,2) -120.7957 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 0.0206 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 119.4206 estimate D2E/DX2 ! ! D59 D(9,7,10,2) 119.8073 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -119.3763 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 0.0237 estimate D2E/DX2 ! ! D62 D(19,15,16,2) 121.2105 estimate D2E/DX2 ! ! D63 D(19,15,16,17) 1.8936 estimate D2E/DX2 ! ! D64 D(19,15,16,22) -117.652 estimate D2E/DX2 ! ! D65 D(21,15,16,2) -58.6135 estimate D2E/DX2 ! ! D66 D(21,15,16,17) -177.9304 estimate D2E/DX2 ! ! D67 D(21,15,16,22) 62.524 estimate D2E/DX2 ! ! D68 D(16,15,19,18) -3.3341 estimate D2E/DX2 ! ! D69 D(21,15,19,18) 176.5039 estimate D2E/DX2 ! ! D70 D(2,16,17,3) 0.0163 estimate D2E/DX2 ! ! D71 D(2,16,17,18) -121.4585 estimate D2E/DX2 ! ! D72 D(2,16,17,23) 121.8629 estimate D2E/DX2 ! ! D73 D(15,16,17,3) 121.4904 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0155 estimate D2E/DX2 ! ! D75 D(15,16,17,23) -116.6631 estimate D2E/DX2 ! ! D76 D(22,16,17,3) -121.8277 estimate D2E/DX2 ! ! D77 D(22,16,17,18) 116.6974 estimate D2E/DX2 ! ! D78 D(22,16,17,23) 0.0188 estimate D2E/DX2 ! ! D79 D(3,17,18,19) -121.2382 estimate D2E/DX2 ! ! D80 D(3,17,18,20) 58.5926 estimate D2E/DX2 ! ! D81 D(16,17,18,19) -1.9201 estimate D2E/DX2 ! ! D82 D(16,17,18,20) 177.9107 estimate D2E/DX2 ! ! D83 D(23,17,18,19) 117.6221 estimate D2E/DX2 ! ! D84 D(23,17,18,20) -62.5471 estimate D2E/DX2 ! ! D85 D(17,18,19,15) 3.3447 estimate D2E/DX2 ! ! D86 D(20,18,19,15) -176.4996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962453 -0.659303 1.467071 2 6 0 1.057409 -1.293450 0.094832 3 6 0 1.057742 1.293422 0.094041 4 6 0 0.962581 0.660189 1.466664 5 1 0 1.032111 2.372377 0.134656 6 1 0 1.031491 -2.372378 0.136125 7 6 0 2.353790 0.779713 -0.586995 8 1 0 2.408318 1.163281 -1.599404 9 1 0 3.208681 1.157871 -0.042990 10 6 0 2.353684 -0.780556 -0.586326 11 1 0 2.408523 -1.165027 -1.598373 12 1 0 3.208302 -1.158356 -0.041642 13 1 0 0.903005 -1.260656 2.351322 14 1 0 0.903320 1.262110 2.350545 15 6 0 -1.477706 -1.150666 -0.179604 16 6 0 -0.126602 -0.770377 -0.751973 17 6 0 -0.126531 0.770153 -0.752231 18 6 0 -1.477459 1.150746 -0.179618 19 8 0 -2.196540 0.000110 0.077850 20 8 0 -1.915032 2.234276 0.042400 21 8 0 -1.915527 -2.234117 0.042352 22 1 0 -0.061453 -1.178592 -1.752883 23 1 0 -0.061672 1.177995 -1.753321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514661 0.000000 3 C 2.389022 2.586872 0.000000 4 C 1.319492 2.389063 1.514640 0.000000 5 H 3.312290 3.666131 1.080023 2.170407 0.000000 6 H 2.170440 1.080029 3.666136 3.312332 4.744755 7 C 2.868061 2.538404 1.551595 2.483398 2.191847 8 H 3.849105 3.275808 2.169965 3.426956 2.522464 9 H 3.260053 3.264344 2.159558 2.751674 2.498808 10 C 2.483277 1.551569 2.538454 2.868045 3.493903 11 H 3.426926 2.170010 3.276102 3.849235 4.172664 12 H 2.751201 2.159448 3.264128 3.259656 4.151261 13 H 1.071009 2.262004 3.412122 2.115612 4.257840 14 H 2.115621 3.412165 2.261998 1.071012 2.481823 15 C 2.984519 2.553921 3.532272 3.456066 4.337023 16 C 2.474376 1.546792 2.525406 2.855729 3.464914 17 C 2.855614 2.525408 1.546767 2.474217 2.167058 18 C 3.455580 3.531993 2.553917 2.984072 2.808753 19 O 3.513403 3.501681 3.501895 3.513482 4.006877 20 O 4.322315 4.613351 3.118535 3.575882 2.951819 21 O 3.576679 3.118647 4.613733 4.323098 5.469632 22 H 3.418501 2.163122 3.282465 3.846459 4.167501 23 H 3.846482 3.282690 2.163136 3.418409 2.487442 6 7 8 9 10 6 H 0.000000 7 C 3.493860 0.000000 8 H 4.172361 1.084006 0.000000 9 H 4.151493 1.081565 1.750153 0.000000 10 C 2.191809 1.560269 2.192673 2.187175 0.000000 11 H 2.522379 2.192691 2.328308 2.907804 1.084004 12 H 2.498791 2.187170 2.908023 2.316227 1.081566 13 H 2.481840 3.860258 4.873364 4.110735 3.311305 14 H 4.257885 3.311452 4.228106 3.324841 3.860214 15 C 2.808618 4.309605 4.740397 5.225919 3.870653 16 C 2.167096 2.929563 3.298938 3.917258 2.485832 17 C 3.464923 2.485837 2.701428 3.431762 2.929793 18 C 4.336695 3.870671 4.137054 4.688137 4.309640 19 O 4.006530 4.664258 5.036950 5.529143 4.664237 20 O 5.469190 4.553541 4.746989 5.236256 5.263691 21 O 2.951749 5.263679 5.738755 6.145761 4.553486 22 H 2.487570 3.320791 3.407007 4.367673 2.711489 23 H 4.167752 2.711716 2.474825 3.690643 3.321407 11 12 13 14 15 11 H 0.000000 12 H 1.750172 0.000000 13 H 4.227981 3.324325 0.000000 14 H 4.873457 4.110250 2.522766 0.000000 15 C 4.137135 4.688045 3.476416 4.229944 0.000000 16 C 2.701666 3.431717 3.306192 3.849332 1.515819 17 C 3.299603 3.917294 3.849178 3.306030 2.417255 18 C 4.740942 5.225643 4.229317 3.475951 2.301412 19 O 5.037249 5.528891 4.045415 4.045605 1.381047 20 O 5.739384 6.145369 5.048465 3.770378 3.420288 21 O 4.746824 5.236214 3.771351 5.049481 1.189461 22 H 2.474841 3.690536 4.216801 4.870927 2.117017 23 H 3.408170 4.368193 4.870905 4.216634 3.147126 16 17 18 19 20 16 C 0.000000 17 C 1.540530 0.000000 18 C 2.417254 1.515831 0.000000 19 O 2.359428 2.359436 1.381061 0.000000 20 O 3.585729 2.444142 1.189453 2.252110 0.000000 21 O 2.444123 3.585737 3.420303 2.252110 4.468393 22 H 1.082915 2.191608 3.147388 3.049511 4.278605 23 H 2.191590 1.082923 2.117011 3.049305 2.788420 21 22 23 21 O 0.000000 22 H 2.788296 0.000000 23 H 4.278286 2.356587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962453 -0.659303 1.467071 2 6 0 1.057409 -1.293450 0.094832 3 6 0 1.057742 1.293422 0.094041 4 6 0 0.962581 0.660189 1.466664 5 1 0 1.032111 2.372377 0.134656 6 1 0 1.031491 -2.372378 0.136125 7 6 0 2.353790 0.779713 -0.586995 8 1 0 2.408318 1.163281 -1.599404 9 1 0 3.208681 1.157871 -0.042990 10 6 0 2.353684 -0.780556 -0.586326 11 1 0 2.408523 -1.165027 -1.598373 12 1 0 3.208302 -1.158356 -0.041642 13 1 0 0.903005 -1.260656 2.351322 14 1 0 0.903320 1.262110 2.350545 15 6 0 -1.477706 -1.150666 -0.179604 16 6 0 -0.126602 -0.770377 -0.751973 17 6 0 -0.126531 0.770153 -0.752231 18 6 0 -1.477459 1.150746 -0.179618 19 8 0 -2.196540 0.000110 0.077850 20 8 0 -1.915032 2.234276 0.042400 21 8 0 -1.915527 -2.234117 0.042352 22 1 0 -0.061453 -1.178592 -1.752883 23 1 0 -0.061672 1.177995 -1.753321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2932290 0.9000905 0.6666686 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 833.8469464157 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.26D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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) = -605.720733827 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0018 ********************************************************************** 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 -- -20.53489 -20.47691 -20.47644 -11.35573 -11.35477 Alpha occ. eigenvalues -- -11.22293 -11.22252 -11.21107 -11.20990 -11.19160 Alpha occ. eigenvalues -- -11.19132 -11.19059 -11.19059 -1.51463 -1.44603 Alpha occ. eigenvalues -- -1.39499 -1.21148 -1.08602 -1.06761 -1.04177 Alpha occ. eigenvalues -- -0.94166 -0.87558 -0.86242 -0.83608 -0.78779 Alpha occ. eigenvalues -- -0.74363 -0.71459 -0.69435 -0.68525 -0.66030 Alpha occ. eigenvalues -- -0.64466 -0.62065 -0.61746 -0.61073 -0.58649 Alpha occ. eigenvalues -- -0.58489 -0.56693 -0.55505 -0.53414 -0.52716 Alpha occ. eigenvalues -- -0.48839 -0.48055 -0.46488 -0.45140 -0.44977 Alpha occ. eigenvalues -- -0.42851 -0.38005 Alpha virt. eigenvalues -- 0.14597 0.16082 0.16433 0.23035 0.26132 Alpha virt. eigenvalues -- 0.28098 0.30104 0.30225 0.32154 0.33098 Alpha virt. eigenvalues -- 0.33617 0.34547 0.35929 0.36691 0.37525 Alpha virt. eigenvalues -- 0.38282 0.39889 0.40044 0.41388 0.46061 Alpha virt. eigenvalues -- 0.47563 0.48555 0.53714 0.58404 0.59819 Alpha virt. eigenvalues -- 0.62843 0.67157 0.67948 0.85229 0.86766 Alpha virt. eigenvalues -- 0.90746 0.93122 0.94636 0.96585 0.98881 Alpha virt. eigenvalues -- 0.98957 0.99524 1.01715 1.02762 1.03936 Alpha virt. eigenvalues -- 1.04870 1.07641 1.08175 1.09372 1.11538 Alpha virt. eigenvalues -- 1.14812 1.15230 1.19016 1.20045 1.22690 Alpha virt. eigenvalues -- 1.26111 1.28457 1.29712 1.30845 1.31069 Alpha virt. eigenvalues -- 1.32351 1.33449 1.35429 1.36416 1.38086 Alpha virt. eigenvalues -- 1.39534 1.41792 1.46636 1.48103 1.54245 Alpha virt. eigenvalues -- 1.59478 1.67714 1.69093 1.77364 1.77423 Alpha virt. eigenvalues -- 1.82161 1.89024 1.90291 1.90689 1.96384 Alpha virt. eigenvalues -- 1.96607 2.03006 2.03075 2.11463 2.17115 Alpha virt. eigenvalues -- 2.20630 2.23775 2.47507 2.57582 2.76489 Alpha virt. eigenvalues -- 2.90976 3.36105 3.53762 3.68792 3.89111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397777 0.276947 -0.101799 0.471473 0.002905 -0.031750 2 C 0.276947 5.687670 -0.079758 -0.101785 -0.000353 0.410649 3 C -0.101799 -0.079758 5.687669 0.276925 0.410653 -0.000354 4 C 0.471473 -0.101785 0.276925 5.397806 -0.031755 0.002904 5 H 0.002905 -0.000353 0.410653 -0.031755 0.426069 0.000005 6 H -0.031750 0.410649 -0.000354 0.002904 0.000005 0.426068 7 C 0.009119 -0.061337 0.254633 -0.111784 -0.026733 0.002500 8 H -0.000339 0.003219 -0.045517 0.004858 -0.001655 -0.000043 9 H 0.000928 0.002910 -0.042864 -0.000928 -0.001715 -0.000038 10 C -0.111836 0.254630 -0.061328 0.009119 0.002499 -0.026737 11 H 0.004858 -0.045507 0.003220 -0.000339 -0.000043 -0.001656 12 H -0.000930 -0.042882 0.002909 0.000929 -0.000038 -0.001715 13 H 0.403787 -0.026194 0.002698 -0.032894 -0.000034 -0.001761 14 H -0.032893 0.002698 -0.026193 0.403786 -0.001761 -0.000034 15 C -0.003228 -0.053719 0.005201 0.002717 -0.000087 0.000190 16 C -0.120313 0.193875 -0.048227 0.009092 0.003149 -0.041178 17 C 0.009086 -0.048233 0.193859 -0.120355 -0.041177 0.003149 18 C 0.002719 0.005204 -0.053714 -0.003242 0.000191 -0.000087 19 O -0.000027 0.001374 0.001376 -0.000029 0.000035 0.000035 20 O 0.000005 -0.000017 0.002149 -0.000513 0.002303 0.000000 21 O -0.000512 0.002144 -0.000017 0.000005 0.000000 0.002304 22 H 0.003995 -0.027238 0.002107 -0.000205 -0.000036 -0.001303 23 H -0.000204 0.002107 -0.027235 0.003996 -0.001305 -0.000036 7 8 9 10 11 12 1 C 0.009119 -0.000339 0.000928 -0.111836 0.004858 -0.000930 2 C -0.061337 0.003219 0.002910 0.254630 -0.045507 -0.042882 3 C 0.254633 -0.045517 -0.042864 -0.061328 0.003220 0.002909 4 C -0.111784 0.004858 -0.000928 0.009119 -0.000339 0.000929 5 H -0.026733 -0.001655 -0.001715 0.002499 -0.000043 -0.000038 6 H 0.002500 -0.000043 -0.000038 -0.026737 -0.001656 -0.001715 7 C 5.462282 0.389654 0.396543 0.235666 -0.042002 -0.038526 8 H 0.389654 0.496486 -0.022217 -0.042008 -0.002771 0.001837 9 H 0.396543 -0.022217 0.469119 -0.038522 0.001835 -0.003977 10 C 0.235666 -0.042008 -0.038522 5.462315 0.389658 0.396543 11 H -0.042002 -0.002771 0.001835 0.389658 0.496454 -0.022213 12 H -0.038526 0.001837 -0.003977 0.396543 -0.022213 0.469136 13 H 0.000004 0.000001 -0.000005 0.000815 -0.000010 0.000095 14 H 0.000815 -0.000010 0.000095 0.000004 0.000001 -0.000005 15 C -0.000364 0.000003 0.000004 0.003451 -0.000014 -0.000053 16 C 0.001447 0.000687 -0.000125 -0.108055 -0.001028 0.004136 17 C -0.108054 -0.001030 0.004134 0.001461 0.000686 -0.000125 18 C 0.003451 -0.000014 -0.000053 -0.000364 0.000003 0.000004 19 O -0.000033 0.000000 0.000000 -0.000033 0.000000 0.000000 20 O -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 22 H 0.000368 -0.000194 0.000000 -0.002258 0.001899 0.000035 23 H -0.002253 0.001898 0.000035 0.000367 -0.000194 0.000000 13 14 15 16 17 18 1 C 0.403787 -0.032893 -0.003228 -0.120313 0.009086 0.002719 2 C -0.026194 0.002698 -0.053719 0.193875 -0.048233 0.005204 3 C 0.002698 -0.026193 0.005201 -0.048227 0.193859 -0.053714 4 C -0.032894 0.403786 0.002717 0.009092 -0.120355 -0.003242 5 H -0.000034 -0.001761 -0.000087 0.003149 -0.041177 0.000191 6 H -0.001761 -0.000034 0.000190 -0.041178 0.003149 -0.000087 7 C 0.000004 0.000815 -0.000364 0.001447 -0.108054 0.003451 8 H 0.000001 -0.000010 0.000003 0.000687 -0.001030 -0.000014 9 H -0.000005 0.000095 0.000004 -0.000125 0.004134 -0.000053 10 C 0.000815 0.000004 0.003451 -0.108055 0.001461 -0.000364 11 H -0.000010 0.000001 -0.000014 -0.001028 0.000686 0.000003 12 H 0.000095 -0.000005 -0.000053 0.004136 -0.000125 0.000004 13 H 0.399881 -0.001267 0.000060 0.001228 -0.000070 0.000013 14 H -0.001267 0.399872 0.000013 -0.000070 0.001228 0.000060 15 C 0.000060 0.000013 4.413439 0.093747 -0.054932 -0.080693 16 C 0.001228 -0.000070 0.093747 6.218178 0.047269 -0.054943 17 C -0.000070 0.001228 -0.054932 0.047269 6.218225 0.093746 18 C 0.000013 0.000060 -0.080693 -0.054943 0.093746 4.413447 19 O 0.000002 0.000001 0.186355 -0.100998 -0.100999 0.186357 20 O 0.000000 -0.000024 -0.001248 0.002369 -0.085686 0.577108 21 O -0.000024 0.000000 0.577101 -0.085686 0.002369 -0.001248 22 H -0.000013 0.000002 -0.032578 0.388459 -0.033037 0.002859 23 H 0.000002 -0.000013 0.002859 -0.033040 0.388458 -0.032580 19 20 21 22 23 1 C -0.000027 0.000005 -0.000512 0.003995 -0.000204 2 C 0.001374 -0.000017 0.002144 -0.027238 0.002107 3 C 0.001376 0.002149 -0.000017 0.002107 -0.027235 4 C -0.000029 -0.000513 0.000005 -0.000205 0.003996 5 H 0.000035 0.002303 0.000000 -0.000036 -0.001305 6 H 0.000035 0.000000 0.002304 -0.001303 -0.000036 7 C -0.000033 -0.000002 0.000000 0.000368 -0.002253 8 H 0.000000 0.000000 0.000000 -0.000194 0.001898 9 H 0.000000 0.000000 0.000000 0.000000 0.000035 10 C -0.000033 0.000000 -0.000002 -0.002258 0.000367 11 H 0.000000 0.000000 0.000000 0.001899 -0.000194 12 H 0.000000 0.000000 0.000000 0.000035 0.000000 13 H 0.000002 0.000000 -0.000024 -0.000013 0.000002 14 H 0.000001 -0.000024 0.000000 0.000002 -0.000013 15 C 0.186355 -0.001248 0.577101 -0.032578 0.002859 16 C -0.100998 0.002369 -0.085686 0.388459 -0.033040 17 C -0.100999 -0.085686 0.002369 -0.033037 0.388458 18 C 0.186357 0.577108 -0.001248 0.002859 -0.032580 19 O 8.628731 -0.047096 -0.047097 0.001264 0.001263 20 O -0.047096 8.118667 -0.000002 -0.000006 -0.000207 21 O -0.047097 -0.000002 8.118681 -0.000206 -0.000006 22 H 0.001264 -0.000006 -0.000206 0.408971 -0.001118 23 H 0.001263 -0.000207 -0.000006 -0.001118 0.408971 Mulliken charges: 1 1 C -0.179768 2 C -0.356402 3 C -0.356394 4 C -0.179781 5 H 0.258882 6 H 0.258886 7 C -0.365396 8 H 0.217155 9 H 0.234842 10 C -0.365386 11 H 0.217161 12 H 0.234842 13 H 0.253687 14 H 0.253694 15 C 0.941773 16 C -0.369975 17 C -0.369973 18 C 0.941777 19 O -0.710482 20 O -0.567801 21 O -0.567807 22 H 0.288234 23 H 0.288233 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073919 2 C -0.097517 3 C -0.097511 4 C 0.073913 7 C 0.086600 10 C 0.086617 15 C 0.941773 16 C -0.081741 17 C -0.081739 18 C 0.941777 19 O -0.710482 20 O -0.567801 21 O -0.567807 Electronic spatial extent (au): = 1853.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8296 Y= -0.0004 Z= -1.8129 Tot= 6.1050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.8700 YY= -85.9782 ZZ= -69.8643 XY= -0.0008 XZ= 2.8116 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6325 YY= -4.7407 ZZ= 11.3732 XY= -0.0008 XZ= 2.8116 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.2792 YYY= -0.0012 ZZZ= 0.9854 XYY= 29.7386 XXY= 0.0070 XXZ= -7.7058 XZZ= -8.4051 YZZ= -0.0005 YYZ= -0.4336 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1296.3318 YYYY= -856.3374 ZZZZ= -321.3604 XXXY= -0.0138 XXXZ= 8.9857 YYYX= 0.0036 YYYZ= 0.0020 ZZZX= 0.1824 ZZZY= 0.0003 XXYY= -395.3668 XXZZ= -263.6016 YYZZ= -170.8776 XXYZ= -0.0021 YYXZ= 8.4650 ZZXY= -0.0013 N-N= 8.338469464157D+02 E-N=-3.084989184768D+03 KE= 6.046241404681D+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 -0.000026170 -0.000005491 0.000003697 2 6 -0.002697043 -0.001752624 0.002696292 3 6 -0.002703732 0.001757244 0.002693535 4 6 0.000016791 -0.000003951 0.000011730 5 1 0.000002687 0.000003065 0.000001152 6 1 -0.000002053 0.000000858 0.000002296 7 6 -0.000008535 0.000012360 0.000000147 8 1 0.000002997 -0.000000574 -0.000001459 9 1 -0.000004896 0.000000770 0.000003745 10 6 -0.000000111 -0.000007445 0.000007539 11 1 -0.000000089 0.000000848 -0.000001573 12 1 0.000001947 0.000001697 -0.000004395 13 1 0.000004313 -0.000003800 0.000000792 14 1 0.000001730 0.000001258 -0.000001754 15 6 0.001956727 -0.002045460 0.003240634 16 6 0.000762388 0.003783710 -0.005933572 17 6 0.000758097 -0.003784905 -0.005947858 18 6 0.001955103 0.002030538 0.003226369 19 8 -0.000017854 0.000004579 0.000013052 20 8 0.000000005 0.000000920 0.000002104 21 8 -0.000000153 0.000008620 -0.000002496 22 1 -0.000001289 0.000002126 -0.000005632 23 1 -0.000000861 -0.000004343 -0.000004345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947858 RMS 0.001581243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003481295 RMS 0.000731643 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00340 0.00548 0.00806 0.00870 0.01235 Eigenvalues --- 0.01334 0.01695 0.01966 0.01977 0.02760 Eigenvalues --- 0.03056 0.03700 0.04189 0.04428 0.04536 Eigenvalues --- 0.04802 0.04945 0.04964 0.05058 0.05462 Eigenvalues --- 0.05688 0.06397 0.07443 0.07693 0.07695 Eigenvalues --- 0.08028 0.08122 0.08713 0.09398 0.10432 Eigenvalues --- 0.12162 0.16000 0.16000 0.16317 0.18677 Eigenvalues --- 0.21528 0.24096 0.24409 0.25000 0.25000 Eigenvalues --- 0.25589 0.25742 0.27411 0.27830 0.28024 Eigenvalues --- 0.29495 0.30073 0.30648 0.35515 0.35515 Eigenvalues --- 0.35643 0.35644 0.35806 0.35806 0.35991 Eigenvalues --- 0.35992 0.37103 0.37103 0.44656 0.47493 Eigenvalues --- 0.55155 1.10302 1.10306 RFO step: Lambda=-9.55701450D-04 EMin= 3.40406902D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01968571 RMS(Int)= 0.00022603 Iteration 2 RMS(Cart)= 0.00032522 RMS(Int)= 0.00009386 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86230 0.00009 0.00000 0.00030 0.00028 2.86258 R2 2.49348 0.00021 0.00000 0.00037 0.00034 2.49382 R3 2.02391 0.00000 0.00000 0.00001 0.00001 2.02392 R4 2.04096 0.00000 0.00000 0.00000 0.00000 2.04096 R5 2.93204 0.00023 0.00000 0.00042 0.00038 2.93242 R6 2.92301 -0.00030 0.00000 -0.00069 -0.00063 2.92238 R7 2.86225 0.00010 0.00000 0.00035 0.00034 2.86259 R8 2.04095 0.00000 0.00000 0.00001 0.00001 2.04096 R9 2.93209 0.00021 0.00000 0.00034 0.00030 2.93239 R10 2.92297 -0.00029 0.00000 -0.00064 -0.00059 2.92238 R11 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 R12 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R13 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R14 2.94848 0.00069 0.00000 0.00127 0.00115 2.94963 R15 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R17 2.86448 -0.00035 0.00000 -0.00045 -0.00040 2.86408 R18 2.60980 0.00117 0.00000 0.00096 0.00080 2.61060 R19 2.24776 -0.00001 0.00000 -0.00001 -0.00001 2.24775 R20 2.91118 -0.00228 0.00000 -0.00389 -0.00354 2.90764 R21 2.04641 0.00000 0.00000 0.00001 0.00001 2.04642 R22 2.86451 -0.00035 0.00000 -0.00046 -0.00041 2.86409 R23 2.04643 0.00000 0.00000 0.00001 0.00001 2.04644 R24 2.60983 0.00116 0.00000 0.00095 0.00079 2.61062 R25 2.24774 0.00000 0.00000 0.00000 0.00000 2.24774 A1 2.00246 0.00005 0.00000 0.00085 0.00084 2.00330 A2 2.11343 -0.00003 0.00000 -0.00044 -0.00044 2.11299 A3 2.16729 -0.00002 0.00000 -0.00041 -0.00040 2.16689 A4 1.96287 -0.00007 0.00000 0.00058 0.00060 1.96346 A5 1.88779 0.00007 0.00000 -0.00114 -0.00115 1.88664 A6 1.88222 -0.00013 0.00000 -0.00096 -0.00095 1.88127 A7 1.94664 0.00025 0.00000 0.00158 0.00153 1.94818 A8 1.91812 0.00039 0.00000 0.00110 0.00104 1.91916 A9 1.86229 -0.00055 0.00000 -0.00137 -0.00128 1.86102 A10 1.96285 -0.00007 0.00000 0.00060 0.00062 1.96347 A11 1.88792 0.00007 0.00000 -0.00124 -0.00125 1.88667 A12 1.88209 -0.00013 0.00000 -0.00083 -0.00082 1.88126 A13 1.94667 0.00024 0.00000 0.00153 0.00148 1.94815 A14 1.91811 0.00040 0.00000 0.00114 0.00108 1.91919 A15 1.86230 -0.00055 0.00000 -0.00141 -0.00132 1.86098 A16 2.00244 0.00005 0.00000 0.00089 0.00088 2.00331 A17 2.16730 -0.00002 0.00000 -0.00043 -0.00043 2.16687 A18 2.11345 -0.00003 0.00000 -0.00046 -0.00045 2.11300 A19 1.91219 0.00002 0.00000 -0.00010 -0.00011 1.91208 A20 1.90044 0.00001 0.00000 -0.00018 -0.00018 1.90026 A21 1.90799 -0.00005 0.00000 0.00064 0.00064 1.90863 A22 1.88208 -0.00001 0.00000 -0.00010 -0.00010 1.88198 A23 1.93290 -0.00005 0.00000 -0.00015 -0.00015 1.93276 A24 1.92781 0.00007 0.00000 -0.00011 -0.00012 1.92769 A25 1.90796 -0.00005 0.00000 0.00068 0.00069 1.90864 A26 1.91229 0.00002 0.00000 -0.00016 -0.00016 1.91213 A27 1.90032 0.00001 0.00000 -0.00008 -0.00009 1.90024 A28 1.93293 -0.00005 0.00000 -0.00019 -0.00019 1.93275 A29 1.92780 0.00007 0.00000 -0.00012 -0.00013 1.92767 A30 1.88211 -0.00001 0.00000 -0.00014 -0.00013 1.88198 A31 1.90211 -0.00106 0.00000 -0.00160 -0.00145 1.90066 A32 2.24858 0.00053 0.00000 0.00081 0.00073 2.24931 A33 2.13250 0.00053 0.00000 0.00078 0.00070 2.13320 A34 1.97222 -0.00348 0.00000 -0.03885 -0.03907 1.93315 A35 1.91582 0.00055 0.00000 0.00172 0.00164 1.91746 A36 1.90972 0.00117 0.00000 0.01293 0.01291 1.92264 A37 1.82449 0.00088 0.00000 0.00120 0.00108 1.82557 A38 1.88394 0.00123 0.00000 0.01239 0.01246 1.89640 A39 1.95714 -0.00045 0.00000 0.00969 0.00950 1.96664 A40 1.91584 0.00055 0.00000 0.00173 0.00164 1.91749 A41 1.97222 -0.00348 0.00000 -0.03885 -0.03907 1.93315 A42 1.90977 0.00117 0.00000 0.01294 0.01293 1.92270 A43 1.82448 0.00088 0.00000 0.00120 0.00108 1.82556 A44 1.95710 -0.00045 0.00000 0.00968 0.00950 1.96660 A45 1.88391 0.00123 0.00000 0.01237 0.01244 1.89636 A46 1.90209 -0.00106 0.00000 -0.00159 -0.00144 1.90065 A47 2.24860 0.00053 0.00000 0.00079 0.00071 2.24931 A48 2.13249 0.00053 0.00000 0.00078 0.00071 2.13319 A49 1.96977 0.00034 0.00000 0.00066 0.00063 1.97040 D1 -3.11862 0.00029 0.00000 0.00085 0.00080 -3.11783 D2 1.00700 -0.00003 0.00000 -0.00073 -0.00073 1.00627 D3 -1.00093 0.00064 0.00000 0.00194 0.00183 -0.99910 D4 0.02494 0.00007 0.00000 0.00079 0.00078 0.02572 D5 -2.13262 -0.00025 0.00000 -0.00079 -0.00075 -2.13337 D6 2.14264 0.00042 0.00000 0.00188 0.00181 2.14445 D7 -0.00006 0.00001 0.00000 0.00022 0.00022 0.00016 D8 -3.13947 -0.00023 0.00000 -0.00018 -0.00014 -3.13961 D9 3.13949 0.00023 0.00000 0.00028 0.00024 3.13972 D10 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00004 D11 -0.95026 0.00008 0.00000 0.00078 0.00076 -0.94949 D12 -3.07143 0.00016 0.00000 0.00069 0.00066 -3.07076 D13 1.15719 0.00015 0.00000 0.00099 0.00097 1.15816 D14 -3.11757 -0.00004 0.00000 -0.00021 -0.00020 -3.11778 D15 1.04444 0.00003 0.00000 -0.00030 -0.00031 1.04414 D16 -1.01012 0.00003 0.00000 0.00000 0.00000 -1.01012 D17 1.07070 -0.00032 0.00000 -0.00160 -0.00155 1.06916 D18 -1.05046 -0.00024 0.00000 -0.00169 -0.00165 -1.05211 D19 -3.10503 -0.00025 0.00000 -0.00139 -0.00135 -3.10638 D20 -1.08043 0.00033 0.00000 0.01965 0.01945 -1.06098 D21 0.94851 -0.00033 0.00000 -0.00143 -0.00137 0.94715 D22 3.10317 0.00025 0.00000 0.02041 0.02049 3.12366 D23 1.06488 0.00040 0.00000 0.02043 0.02022 1.08510 D24 3.09383 -0.00026 0.00000 -0.00065 -0.00060 3.09323 D25 -1.03470 0.00031 0.00000 0.02119 0.02126 -1.01344 D26 -3.10512 0.00059 0.00000 0.02213 0.02189 -3.08323 D27 -1.07617 -0.00007 0.00000 0.00105 0.00107 -1.07511 D28 1.07849 0.00051 0.00000 0.02289 0.02292 1.10141 D29 3.11870 -0.00029 0.00000 -0.00110 -0.00105 3.11765 D30 -0.02500 -0.00006 0.00000 -0.00072 -0.00070 -0.02570 D31 -1.00680 0.00002 0.00000 0.00036 0.00036 -1.00645 D32 2.13268 0.00025 0.00000 0.00075 0.00070 2.13338 D33 1.00113 -0.00065 0.00000 -0.00234 -0.00223 0.99889 D34 -2.14258 -0.00043 0.00000 -0.00196 -0.00189 -2.14447 D35 3.07099 -0.00016 0.00000 -0.00051 -0.00049 3.07050 D36 -1.15766 -0.00015 0.00000 -0.00080 -0.00078 -1.15844 D37 0.94989 -0.00008 0.00000 -0.00066 -0.00065 0.94924 D38 -1.04479 -0.00003 0.00000 0.00040 0.00040 -1.04439 D39 1.00975 -0.00003 0.00000 0.00011 0.00011 1.00986 D40 3.11730 0.00004 0.00000 0.00025 0.00025 3.11755 D41 1.05011 0.00025 0.00000 0.00178 0.00174 1.05186 D42 3.10465 0.00025 0.00000 0.00149 0.00145 3.10611 D43 -1.07098 0.00032 0.00000 0.00163 0.00159 -1.06939 D44 -0.94899 0.00034 0.00000 0.00179 0.00172 -0.94726 D45 1.07997 -0.00033 0.00000 -0.01929 -0.01910 1.06087 D46 -3.10364 -0.00024 0.00000 -0.02006 -0.02014 -3.12378 D47 -3.09419 0.00026 0.00000 0.00087 0.00082 -3.09337 D48 -1.06524 -0.00040 0.00000 -0.02021 -0.02000 -1.08524 D49 1.03434 -0.00031 0.00000 -0.02097 -0.02104 1.01330 D50 1.07579 0.00008 0.00000 -0.00077 -0.00079 1.07500 D51 3.10474 -0.00059 0.00000 -0.02185 -0.02161 3.08314 D52 -1.07887 -0.00050 0.00000 -0.02261 -0.02265 -1.10152 D53 0.00024 0.00000 0.00000 -0.00005 -0.00005 0.00019 D54 2.10888 -0.00004 0.00000 0.00007 0.00007 2.10896 D55 -2.09038 -0.00003 0.00000 -0.00030 -0.00030 -2.09068 D56 -2.10828 0.00004 0.00000 -0.00024 -0.00025 -2.10853 D57 0.00036 0.00000 0.00000 -0.00012 -0.00012 0.00024 D58 2.08428 0.00001 0.00000 -0.00049 -0.00049 2.08379 D59 2.09103 0.00003 0.00000 0.00006 0.00005 2.09109 D60 -2.08351 -0.00001 0.00000 0.00018 0.00018 -2.08333 D61 0.00041 0.00000 0.00000 -0.00019 -0.00019 0.00022 D62 2.11552 -0.00051 0.00000 -0.01679 -0.01648 2.09904 D63 0.03305 0.00013 0.00000 0.00118 0.00113 0.03418 D64 -2.05341 -0.00040 0.00000 -0.01661 -0.01661 -2.07003 D65 -1.02300 -0.00036 0.00000 -0.01212 -0.01187 -1.03487 D66 -3.10547 0.00028 0.00000 0.00584 0.00575 -3.09972 D67 1.09125 -0.00025 0.00000 -0.01195 -0.01199 1.07926 D68 -0.05819 -0.00022 0.00000 -0.00188 -0.00180 -0.05999 D69 3.08057 -0.00036 0.00000 -0.00617 -0.00605 3.07453 D70 0.00029 0.00000 0.00000 -0.00017 -0.00017 0.00012 D71 -2.11985 0.00332 0.00000 0.04426 0.04445 -2.07540 D72 2.12691 0.00157 0.00000 0.02407 0.02416 2.15107 D73 2.12041 -0.00332 0.00000 -0.04460 -0.04479 2.07562 D74 0.00027 0.00000 0.00000 -0.00017 -0.00017 0.00010 D75 -2.03615 -0.00175 0.00000 -0.02036 -0.02046 -2.05661 D76 -2.12629 -0.00158 0.00000 -0.02439 -0.02448 -2.15078 D77 2.03675 0.00175 0.00000 0.02004 0.02014 2.05689 D78 0.00033 0.00000 0.00000 -0.00015 -0.00015 0.00018 D79 -2.11601 0.00051 0.00000 0.01707 0.01677 -2.09924 D80 1.02263 0.00036 0.00000 0.01201 0.01175 1.03439 D81 -0.03351 -0.00013 0.00000 -0.00089 -0.00084 -0.03435 D82 3.10513 -0.00028 0.00000 -0.00595 -0.00586 3.09927 D83 2.05289 0.00040 0.00000 0.01689 0.01689 2.06978 D84 -1.09165 0.00025 0.00000 0.01182 0.01187 -1.07978 D85 0.05838 0.00022 0.00000 0.00176 0.00168 0.06006 D86 -3.08050 0.00036 0.00000 0.00642 0.00630 -3.07420 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.075928 0.001800 NO RMS Displacement 0.019859 0.001200 NO Predicted change in Energy=-4.830573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939110 -0.659476 1.453852 2 6 0 1.049732 -1.294810 0.083170 3 6 0 1.050020 1.294739 0.082430 4 6 0 0.939366 0.660194 1.453483 5 1 0 1.022973 2.373666 0.122968 6 1 0 1.022433 -2.373708 0.124320 7 6 0 2.353904 0.780084 -0.583123 8 1 0 2.420634 1.163553 -1.594840 9 1 0 3.202370 1.158104 -0.029062 10 6 0 2.353812 -0.780793 -0.582531 11 1 0 2.420740 -1.165024 -1.593944 12 1 0 3.202118 -1.158475 -0.027991 13 1 0 0.869416 -1.260495 2.337586 14 1 0 0.869866 1.261719 2.336887 15 6 0 -1.454246 -1.151218 -0.161205 16 6 0 -0.123078 -0.769491 -0.777113 17 6 0 -0.122959 0.769167 -0.777468 18 6 0 -1.454015 1.151371 -0.161600 19 8 0 -2.164700 0.000190 0.118029 20 8 0 -1.881533 2.234906 0.079191 21 8 0 -1.882111 -2.234604 0.079656 22 1 0 -0.070484 -1.187287 -1.774810 23 1 0 -0.070479 1.186454 -1.775389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514811 0.000000 3 C 2.389991 2.589548 0.000000 4 C 1.319670 2.389974 1.514820 0.000000 5 H 3.313343 3.668790 1.080028 2.171002 0.000000 6 H 2.170988 1.080028 3.668790 3.313327 4.747375 7 C 2.867619 2.539684 1.551755 2.482550 2.193045 8 H 3.848749 3.276986 2.170029 3.426339 2.523627 9 H 3.259597 3.265460 2.159563 2.750825 2.500095 10 C 2.482529 1.551771 2.539661 2.867482 3.495637 11 H 3.426348 2.170073 3.277123 3.848727 4.174191 12 H 2.750647 2.159562 3.265268 3.259197 4.153009 13 H 1.071012 2.261876 3.412853 2.115556 4.258549 14 H 2.115546 3.412832 2.261885 1.071011 2.482198 15 C 2.928886 2.519969 3.509047 3.408491 4.317659 16 C 2.473368 1.546457 2.525077 2.854530 3.464537 17 C 2.854435 2.525055 1.546457 2.473369 2.167571 18 C 3.408211 3.508912 2.519979 2.928826 2.776770 19 O 3.442850 3.465662 3.465767 3.443003 3.974251 20 O 4.268861 4.588162 3.078624 3.510822 2.908148 21 O 3.511229 3.078787 4.588427 4.269425 5.447710 22 H 3.423758 2.172219 3.296258 3.854200 4.180622 23 H 3.854183 3.296329 2.172265 3.423793 2.491760 6 7 8 9 10 6 H 0.000000 7 C 3.495668 0.000000 8 H 4.174050 1.084008 0.000000 9 H 4.153234 1.081563 1.750086 0.000000 10 C 2.193076 1.560877 2.193107 2.187625 0.000000 11 H 2.523610 2.193097 2.328578 2.908045 1.084006 12 H 2.500203 2.187613 2.908187 2.316580 1.081564 13 H 2.482178 3.859819 4.873014 4.110148 3.310684 14 H 4.258527 3.310709 4.227646 3.324007 3.859657 15 C 2.776679 4.290681 4.735839 5.199471 3.849160 16 C 2.167553 2.928182 3.297849 3.915840 2.484546 17 C 3.464506 2.484500 2.700649 3.430627 2.928271 18 C 4.317491 3.849127 4.131251 4.658276 4.290686 19 O 3.974072 4.638709 5.031165 5.492526 4.638714 20 O 5.447420 4.527040 4.739074 5.197816 5.241228 21 O 2.908216 5.241320 5.732803 6.113447 4.527151 22 H 2.491737 3.341904 3.429943 4.388630 2.732028 23 H 4.180682 2.732081 2.497752 3.709718 3.342179 11 12 13 14 15 11 H 0.000000 12 H 1.750086 0.000000 13 H 4.227605 3.323832 0.000000 14 H 4.872958 4.109669 2.522213 0.000000 15 C 4.131398 4.658274 3.413987 4.179022 0.000000 16 C 2.700864 3.430658 3.305673 3.848213 1.515608 17 C 3.298202 3.915821 3.848103 3.305679 2.416605 18 C 4.736140 5.199309 4.178679 3.413947 2.302589 19 O 5.031385 5.492409 3.965049 3.965270 1.381469 20 O 5.733103 6.113103 4.988577 3.689780 3.421433 21 O 4.739141 5.197982 3.690262 4.989262 1.189457 22 H 2.497880 3.709734 4.219072 4.877287 2.125986 23 H 3.430531 4.388848 4.877246 4.219091 3.159923 16 17 18 19 20 16 C 0.000000 17 C 1.538658 0.000000 18 C 2.416601 1.515613 0.000000 19 O 2.358370 2.358377 1.381478 0.000000 20 O 3.584944 2.444349 1.189454 2.252920 0.000000 21 O 2.444342 3.584957 3.421447 2.252917 4.469511 22 H 1.082921 2.196624 3.160052 3.062463 4.292858 23 H 2.196598 1.082927 2.125963 3.062355 2.796183 21 22 23 21 O 0.000000 22 H 2.796052 0.000000 23 H 4.292650 2.373741 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909950 -0.659667 1.462298 2 6 0 1.041492 -1.294825 0.093384 3 6 0 1.041770 1.294724 0.092979 4 6 0 0.910201 0.660003 1.462102 5 1 0 1.014099 2.373646 0.133237 6 1 0 1.013576 -2.373728 0.133974 7 6 0 2.355668 0.780162 -0.552653 8 1 0 2.437835 1.163761 -1.563185 9 1 0 3.195573 1.158116 0.014346 10 6 0 2.355579 -0.780716 -0.552263 11 1 0 2.437945 -1.164817 -1.562585 12 1 0 3.195322 -1.158463 0.015117 13 1 0 0.826775 -1.260799 2.344788 14 1 0 0.827216 1.261414 2.344418 15 6 0 -1.458465 -1.151216 -0.189176 16 6 0 -0.118051 -0.769403 -0.784638 17 6 0 -0.117939 0.769255 -0.784795 18 6 0 -1.458245 1.151373 -0.189273 19 8 0 -2.173108 0.000152 0.079326 20 8 0 -1.889399 2.234875 0.045102 21 8 0 -1.889949 -2.234636 0.044986 22 1 0 -0.050227 -1.187071 -1.781469 23 1 0 -0.050231 1.186670 -1.781745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2926640 0.9153584 0.6747496 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 836.1027967748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.18D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000044 0.004992 0.000002 Ang= -0.57 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) = -605.721271373 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 0.000128892 0.000086817 -0.000062593 2 6 0.000561717 -0.000185975 0.000749129 3 6 0.000564220 0.000186244 0.000750476 4 6 0.000103149 -0.000083592 -0.000063990 5 1 -0.000175915 -0.000183862 -0.000059859 6 1 -0.000171460 0.000182945 -0.000061682 7 6 0.000546923 0.000151307 0.000367728 8 1 -0.000038360 -0.000014157 -0.000021997 9 1 0.000161375 -0.000093572 -0.000073478 10 6 0.000545269 -0.000153426 0.000368193 11 1 -0.000041969 0.000011619 -0.000022878 12 1 0.000159619 0.000091775 -0.000074285 13 1 0.000020489 0.000016000 -0.000011724 14 1 0.000020698 -0.000013746 -0.000011887 15 6 -0.000813614 0.000046553 0.000088590 16 6 -0.000677353 0.001675066 -0.002179480 17 6 -0.000692293 -0.001673511 -0.002190206 18 6 -0.000794402 -0.000055720 0.000133428 19 8 -0.000545077 0.000003528 0.000946106 20 8 0.000259072 -0.000047015 0.000086283 21 8 0.000267890 0.000051210 0.000103636 22 1 0.000301043 0.000114074 0.000618909 23 1 0.000310088 -0.000112562 0.000621582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190206 RMS 0.000574374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525362 RMS 0.000291929 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.38D-04 DEPred=-4.83D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D-01 3.9171D-01 Trust test= 1.11D+00 RLast= 1.31D-01 DXMaxT set to 3.92D-01 ITU= 1 0 Eigenvalues --- 0.00340 0.00547 0.00807 0.00870 0.01235 Eigenvalues --- 0.01298 0.01697 0.01967 0.01974 0.02677 Eigenvalues --- 0.03079 0.03694 0.04152 0.04420 0.04500 Eigenvalues --- 0.04737 0.04866 0.04962 0.04966 0.05282 Eigenvalues --- 0.05695 0.06448 0.07465 0.07691 0.07702 Eigenvalues --- 0.08138 0.08218 0.08293 0.09728 0.10517 Eigenvalues --- 0.12286 0.15999 0.16000 0.16044 0.18664 Eigenvalues --- 0.21297 0.24017 0.24495 0.24999 0.25026 Eigenvalues --- 0.25558 0.25744 0.27433 0.28027 0.28692 Eigenvalues --- 0.29492 0.30063 0.31437 0.35515 0.35515 Eigenvalues --- 0.35644 0.35783 0.35806 0.35814 0.35991 Eigenvalues --- 0.36015 0.37103 0.37103 0.44574 0.47491 Eigenvalues --- 0.55213 1.10303 1.10309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.41377974D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12138 -0.12138 Iteration 1 RMS(Cart)= 0.00835899 RMS(Int)= 0.00009636 Iteration 2 RMS(Cart)= 0.00009431 RMS(Int)= 0.00003467 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86258 -0.00019 0.00003 -0.00056 -0.00053 2.86205 R2 2.49382 -0.00038 0.00004 -0.00054 -0.00049 2.49333 R3 2.02392 -0.00002 0.00000 -0.00006 -0.00006 2.02386 R4 2.04096 -0.00018 0.00000 -0.00056 -0.00056 2.04039 R5 2.93242 0.00041 0.00005 0.00162 0.00166 2.93408 R6 2.92238 0.00153 -0.00008 0.00605 0.00598 2.92836 R7 2.86259 -0.00020 0.00004 -0.00060 -0.00056 2.86204 R8 2.04096 -0.00018 0.00000 -0.00057 -0.00056 2.04039 R9 2.93239 0.00042 0.00004 0.00168 0.00171 2.93410 R10 2.92238 0.00152 -0.00007 0.00602 0.00596 2.92834 R11 2.02392 -0.00002 0.00000 -0.00006 -0.00006 2.02386 R12 2.04848 0.00001 0.00000 0.00004 0.00004 2.04852 R13 2.04386 0.00006 0.00000 0.00018 0.00018 2.04403 R14 2.94963 -0.00004 0.00014 -0.00029 -0.00017 2.94946 R15 2.04847 0.00001 0.00000 0.00005 0.00005 2.04852 R16 2.04386 0.00006 0.00000 0.00017 0.00017 2.04403 R17 2.86408 0.00098 -0.00005 0.00364 0.00360 2.86769 R18 2.61060 0.00020 0.00010 0.00028 0.00034 2.61094 R19 2.24775 -0.00012 0.00000 -0.00012 -0.00012 2.24762 R20 2.90764 -0.00148 -0.00043 -0.00566 -0.00604 2.90160 R21 2.04642 -0.00060 0.00000 -0.00189 -0.00188 2.04454 R22 2.86409 0.00097 -0.00005 0.00364 0.00360 2.86769 R23 2.04644 -0.00060 0.00000 -0.00189 -0.00189 2.04454 R24 2.61062 0.00020 0.00010 0.00027 0.00033 2.61095 R25 2.24774 -0.00012 0.00000 -0.00012 -0.00012 2.24762 A1 2.00330 0.00000 0.00010 -0.00107 -0.00098 2.00233 A2 2.11299 0.00000 -0.00005 0.00058 0.00053 2.11352 A3 2.16689 -0.00001 -0.00005 0.00050 0.00045 2.16734 A4 1.96346 0.00001 0.00007 -0.00085 -0.00077 1.96270 A5 1.88664 -0.00016 -0.00014 -0.00147 -0.00161 1.88503 A6 1.88127 -0.00004 -0.00012 0.00072 0.00060 1.88187 A7 1.94818 -0.00004 0.00019 0.00007 0.00025 1.94842 A8 1.91916 -0.00015 0.00013 -0.00274 -0.00262 1.91654 A9 1.86102 0.00039 -0.00015 0.00460 0.00447 1.86549 A10 1.96347 0.00001 0.00008 -0.00088 -0.00079 1.96268 A11 1.88667 -0.00016 -0.00015 -0.00144 -0.00160 1.88507 A12 1.88126 -0.00003 -0.00010 0.00062 0.00052 1.88178 A13 1.94815 -0.00003 0.00018 0.00012 0.00029 1.94844 A14 1.91919 -0.00015 0.00013 -0.00277 -0.00265 1.91654 A15 1.86098 0.00039 -0.00016 0.00468 0.00455 1.86553 A16 2.00331 0.00000 0.00011 -0.00110 -0.00100 2.00231 A17 2.16687 0.00000 -0.00005 0.00052 0.00048 2.16735 A18 2.11300 0.00000 -0.00005 0.00058 0.00053 2.11352 A19 1.91208 -0.00001 -0.00001 -0.00052 -0.00054 1.91155 A20 1.90026 0.00020 -0.00002 0.00260 0.00258 1.90284 A21 1.90863 -0.00014 0.00008 -0.00133 -0.00125 1.90738 A22 1.88198 -0.00003 -0.00001 0.00013 0.00011 1.88209 A23 1.93276 -0.00004 -0.00002 -0.00049 -0.00051 1.93225 A24 1.92769 0.00003 -0.00001 -0.00031 -0.00032 1.92737 A25 1.90864 -0.00014 0.00008 -0.00137 -0.00129 1.90736 A26 1.91213 -0.00001 -0.00002 -0.00055 -0.00057 1.91156 A27 1.90024 0.00019 -0.00001 0.00259 0.00258 1.90282 A28 1.93275 -0.00004 -0.00002 -0.00046 -0.00048 1.93226 A29 1.92767 0.00003 -0.00002 -0.00028 -0.00029 1.92738 A30 1.88198 -0.00003 -0.00002 0.00014 0.00012 1.88210 A31 1.90066 0.00032 -0.00018 0.00207 0.00178 1.90243 A32 2.24931 -0.00035 0.00009 -0.00198 -0.00206 2.24724 A33 2.13320 0.00002 0.00009 -0.00031 -0.00040 2.13280 A34 1.93315 -0.00028 -0.00474 -0.00462 -0.00941 1.92374 A35 1.91746 -0.00002 0.00020 -0.00092 -0.00074 1.91672 A36 1.92264 -0.00002 0.00157 -0.00122 0.00036 1.92300 A37 1.82557 0.00005 0.00013 0.00005 0.00016 1.82573 A38 1.89640 0.00024 0.00151 0.00408 0.00558 1.90198 A39 1.96664 0.00004 0.00115 0.00261 0.00372 1.97036 A40 1.91749 -0.00002 0.00020 -0.00094 -0.00075 1.91673 A41 1.93315 -0.00029 -0.00474 -0.00471 -0.00950 1.92366 A42 1.92270 -0.00002 0.00157 -0.00125 0.00034 1.92303 A43 1.82556 0.00005 0.00013 0.00004 0.00015 1.82571 A44 1.96660 0.00004 0.00115 0.00264 0.00374 1.97034 A45 1.89636 0.00024 0.00151 0.00419 0.00570 1.90205 A46 1.90065 0.00032 -0.00017 0.00207 0.00179 1.90244 A47 2.24931 -0.00035 0.00009 -0.00198 -0.00206 2.24726 A48 2.13319 0.00002 0.00009 -0.00030 -0.00038 2.13281 A49 1.97040 -0.00073 0.00008 -0.00279 -0.00271 1.96768 D1 -3.11783 0.00015 0.00010 0.00222 0.00231 -3.11552 D2 1.00627 0.00031 -0.00009 0.00375 0.00366 1.00993 D3 -0.99910 -0.00005 0.00022 -0.00125 -0.00105 -1.00015 D4 0.02572 0.00006 0.00009 0.00235 0.00244 0.02816 D5 -2.13337 0.00021 -0.00009 0.00387 0.00379 -2.12958 D6 2.14445 -0.00014 0.00022 -0.00112 -0.00092 2.14354 D7 0.00016 0.00000 0.00003 -0.00022 -0.00020 -0.00004 D8 -3.13961 -0.00010 -0.00002 0.00021 0.00020 -3.13941 D9 3.13972 0.00009 0.00003 -0.00035 -0.00033 3.13939 D10 -0.00004 0.00000 -0.00001 0.00008 0.00007 0.00002 D11 -0.94949 -0.00020 0.00009 -0.00315 -0.00305 -0.95255 D12 -3.07076 -0.00006 0.00008 -0.00137 -0.00129 -3.07205 D13 1.15816 -0.00013 0.00012 -0.00273 -0.00261 1.15555 D14 -3.11778 -0.00008 -0.00002 -0.00109 -0.00112 -3.11890 D15 1.04414 0.00006 -0.00004 0.00069 0.00065 1.04479 D16 -1.01012 -0.00001 0.00000 -0.00068 -0.00068 -1.01080 D17 1.06916 -0.00012 -0.00019 -0.00070 -0.00089 1.06827 D18 -1.05211 0.00002 -0.00020 0.00108 0.00088 -1.05123 D19 -3.10638 -0.00006 -0.00016 -0.00028 -0.00045 -3.10682 D20 -1.06098 0.00015 0.00236 0.00455 0.00687 -1.05411 D21 0.94715 0.00003 -0.00017 0.00141 0.00126 0.94841 D22 3.12366 0.00005 0.00249 0.00324 0.00572 3.12939 D23 1.08510 0.00005 0.00245 0.00228 0.00469 1.08979 D24 3.09323 -0.00006 -0.00007 -0.00086 -0.00092 3.09231 D25 -1.01344 -0.00004 0.00258 0.00096 0.00355 -1.00989 D26 -3.08323 0.00016 0.00266 0.00359 0.00620 -3.07704 D27 -1.07511 0.00004 0.00013 0.00045 0.00059 -1.07451 D28 1.10141 0.00006 0.00278 0.00228 0.00505 1.10646 D29 3.11765 -0.00015 -0.00013 -0.00196 -0.00208 3.11557 D30 -0.02570 -0.00006 -0.00009 -0.00238 -0.00247 -0.02817 D31 -1.00645 -0.00030 0.00004 -0.00343 -0.00338 -1.00983 D32 2.13338 -0.00021 0.00009 -0.00385 -0.00377 2.12961 D33 0.99889 0.00005 -0.00027 0.00163 0.00138 1.00027 D34 -2.14447 0.00014 -0.00023 0.00121 0.00099 -2.14347 D35 3.07050 0.00006 -0.00006 0.00150 0.00144 3.07193 D36 -1.15844 0.00013 -0.00009 0.00286 0.00277 -1.15567 D37 0.94924 0.00020 -0.00008 0.00327 0.00319 0.95244 D38 -1.04439 -0.00006 0.00005 -0.00054 -0.00050 -1.04488 D39 1.00986 0.00001 0.00001 0.00082 0.00084 1.01070 D40 3.11755 0.00008 0.00003 0.00123 0.00126 3.11881 D41 1.05186 -0.00002 0.00021 -0.00089 -0.00068 1.05118 D42 3.10611 0.00006 0.00018 0.00048 0.00065 3.10676 D43 -1.06939 0.00012 0.00019 0.00089 0.00108 -1.06832 D44 -0.94726 -0.00004 0.00021 -0.00162 -0.00143 -0.94869 D45 1.06087 -0.00015 -0.00232 -0.00484 -0.00711 1.05376 D46 -3.12378 -0.00005 -0.00244 -0.00345 -0.00590 -3.12968 D47 -3.09337 0.00007 0.00010 0.00077 0.00085 -3.09252 D48 -1.08524 -0.00005 -0.00243 -0.00245 -0.00483 -1.09007 D49 1.01330 0.00005 -0.00255 -0.00107 -0.00362 1.00967 D50 1.07500 -0.00004 -0.00010 -0.00064 -0.00075 1.07425 D51 3.08314 -0.00016 -0.00262 -0.00386 -0.00643 3.07671 D52 -1.10152 -0.00006 -0.00275 -0.00248 -0.00522 -1.10674 D53 0.00019 0.00000 -0.00001 -0.00011 -0.00012 0.00007 D54 2.10896 -0.00013 0.00001 -0.00198 -0.00197 2.10699 D55 -2.09068 -0.00017 -0.00004 -0.00228 -0.00231 -2.09299 D56 -2.10853 0.00012 -0.00003 0.00171 0.00168 -2.10685 D57 0.00024 0.00000 -0.00001 -0.00015 -0.00017 0.00007 D58 2.08379 -0.00004 -0.00006 -0.00045 -0.00051 2.08328 D59 2.09109 0.00017 0.00001 0.00207 0.00207 2.09316 D60 -2.08333 0.00004 0.00002 0.00020 0.00022 -2.08311 D61 0.00022 0.00000 -0.00002 -0.00010 -0.00012 0.00010 D62 2.09904 -0.00022 -0.00200 -0.01617 -0.01814 2.08090 D63 0.03418 -0.00009 0.00014 -0.01280 -0.01270 0.02148 D64 -2.07003 -0.00027 -0.00202 -0.01793 -0.01997 -2.08999 D65 -1.03487 0.00006 -0.00144 0.01598 0.01457 -1.02029 D66 -3.09972 0.00020 0.00070 0.01935 0.02001 -3.07971 D67 1.07926 0.00001 -0.00146 0.01423 0.01274 1.09200 D68 -0.05999 0.00018 -0.00022 0.02234 0.02212 -0.03787 D69 3.07453 -0.00009 -0.00073 -0.00726 -0.00803 3.06650 D70 0.00012 0.00000 -0.00002 0.00008 0.00006 0.00018 D71 -2.07540 0.00032 0.00540 0.00605 0.01148 -2.06392 D72 2.15107 -0.00002 0.00293 -0.00036 0.00259 2.15366 D73 2.07562 -0.00032 -0.00544 -0.00577 -0.01124 2.06438 D74 0.00010 0.00000 -0.00002 0.00020 0.00018 0.00028 D75 -2.05661 -0.00033 -0.00248 -0.00621 -0.00871 -2.06532 D76 -2.15078 0.00001 -0.00297 0.00050 -0.00249 -2.15327 D77 2.05689 0.00033 0.00244 0.00647 0.00893 2.06582 D78 0.00018 0.00000 -0.00002 0.00006 0.00004 0.00022 D79 -2.09924 0.00022 0.00204 0.01590 0.01790 -2.08134 D80 1.03439 -0.00006 0.00143 -0.01487 -0.01348 1.02091 D81 -0.03435 0.00008 -0.00010 0.01246 0.01239 -0.02196 D82 3.09927 -0.00019 -0.00071 -0.01831 -0.01898 3.08029 D83 2.06978 0.00027 0.00205 0.01767 0.01974 2.08952 D84 -1.07978 0.00000 0.00144 -0.01311 -0.01163 -1.09142 D85 0.06006 -0.00018 0.00020 -0.02220 -0.02200 0.03806 D86 -3.07420 0.00008 0.00076 0.00613 0.00692 -3.06728 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.042130 0.001800 NO RMS Displacement 0.008374 0.001200 NO Predicted change in Energy=-6.255433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931639 -0.659319 1.447977 2 6 0 1.047076 -1.293192 0.077325 3 6 0 1.047377 1.293134 0.076584 4 6 0 0.931764 0.660092 1.447598 5 1 0 1.018030 2.371723 0.116582 6 1 0 1.017471 -2.371752 0.117936 7 6 0 2.357436 0.780005 -0.580074 8 1 0 2.429805 1.163020 -1.591600 9 1 0 3.203224 1.157668 -0.021512 10 6 0 2.357282 -0.780782 -0.579573 11 1 0 2.429647 -1.164475 -1.590842 12 1 0 3.202935 -1.158264 -0.020684 13 1 0 0.859105 -1.260718 2.331186 14 1 0 0.859367 1.262022 2.330456 15 6 0 -1.453475 -1.150347 -0.160863 16 6 0 -0.125832 -0.767868 -0.788498 17 6 0 -0.125735 0.767595 -0.788810 18 6 0 -1.453162 1.150466 -0.160952 19 8 0 -2.156730 0.000165 0.140324 20 8 0 -1.869120 2.234125 0.098487 21 8 0 -1.869387 -2.233836 0.099366 22 1 0 -0.072883 -1.188956 -1.783707 23 1 0 -0.072947 1.188260 -1.784209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514533 0.000000 3 C 2.388763 2.586327 0.000000 4 C 1.319411 2.388779 1.514526 0.000000 5 H 3.311690 3.665241 1.079729 2.169960 0.000000 6 H 2.169978 1.079730 3.665241 3.311710 4.743475 7 C 2.866626 2.539166 1.552661 2.481607 2.193834 8 H 3.847655 3.275703 2.170454 3.425461 2.524273 9 H 3.258978 3.265802 2.162325 2.750526 2.503612 10 C 2.481566 1.552649 2.539197 2.866643 3.495213 11 H 3.425439 2.170450 3.275794 3.847703 4.172848 12 H 2.750399 2.162300 3.265768 3.258909 4.153728 13 H 1.070981 2.261919 3.411867 2.115542 4.257270 14 H 2.115548 3.411884 2.261914 1.070980 2.481501 15 C 2.918602 2.515927 3.504460 3.399147 4.311645 16 C 2.476257 1.549622 2.524384 2.856170 3.461881 17 C 2.856105 2.524385 1.549609 2.476163 2.168215 18 C 3.398712 3.504201 2.515844 2.918179 2.770430 19 O 3.418025 3.455591 3.455739 3.418079 3.962821 20 O 4.247045 4.576748 3.064621 3.484628 2.890484 21 O 3.484767 3.064483 4.576850 4.247234 5.435867 22 H 3.425400 2.174537 3.297944 3.856116 4.180864 23 H 3.856133 3.298085 2.174551 3.425344 2.490747 6 7 8 9 10 6 H 0.000000 7 C 3.495181 0.000000 8 H 4.172746 1.084030 0.000000 9 H 4.153765 1.081656 1.750252 0.000000 10 C 2.193808 1.560787 2.192675 2.187382 0.000000 11 H 2.524219 2.192685 2.327496 2.907502 1.084030 12 H 2.503601 2.187389 2.907553 2.315932 1.081655 13 H 2.481522 3.858106 4.871329 4.108366 3.308684 14 H 4.257294 3.308737 4.225943 3.322094 3.858117 15 C 2.770403 4.292439 4.741153 5.199153 3.851462 16 C 2.168227 2.933593 3.302208 3.921552 2.491921 17 C 3.461879 2.491959 2.707696 3.438440 2.933705 18 C 4.311359 3.851436 4.138156 4.658478 4.292370 19 O 3.962580 4.637329 5.038660 5.485901 4.637287 20 O 5.435706 4.520917 4.741774 5.186698 5.235638 21 O 2.890211 5.235543 5.734200 6.103138 4.520736 22 H 2.490808 3.351416 3.439788 4.398279 2.742671 23 H 4.181010 2.742877 2.510279 3.720394 3.351758 11 12 13 14 15 11 H 0.000000 12 H 1.750259 0.000000 13 H 4.225893 3.321946 0.000000 14 H 4.871370 4.108278 2.522739 0.000000 15 C 4.138076 4.658526 3.401546 4.168385 0.000000 16 C 2.707679 3.438406 3.308388 3.849539 1.517515 17 C 3.302443 3.921606 3.849459 3.308278 2.415722 18 C 4.741281 5.198955 4.167869 3.401081 2.300813 19 O 5.038668 5.485789 3.935094 3.935201 1.381651 20 O 5.734433 6.103134 4.964080 3.656681 3.419748 21 O 4.741522 5.186494 3.656864 4.964362 1.189391 22 H 2.510070 3.720238 4.219727 4.878803 2.130997 23 H 3.440310 4.398590 4.878800 4.219611 3.163889 16 17 18 19 20 16 C 0.000000 17 C 1.535463 0.000000 18 C 2.415703 1.517517 0.000000 19 O 2.361595 2.361605 1.381654 0.000000 20 O 3.582982 2.444872 1.189390 2.252787 0.000000 21 O 2.444862 3.582983 3.419723 2.252777 4.467962 22 H 1.081924 2.195611 3.164079 3.075439 4.299606 23 H 2.195603 1.081926 2.131052 3.075313 2.804393 21 22 23 21 O 0.000000 22 H 2.804491 0.000000 23 H 4.299511 2.377216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891878 -0.659511 1.459455 2 6 0 1.036935 -1.293146 0.091510 3 6 0 1.037075 1.293181 0.091208 4 6 0 0.891921 0.659900 1.459300 5 1 0 1.006796 2.371761 0.130744 6 1 0 1.006534 -2.371714 0.131292 7 6 0 2.361046 0.780247 -0.537088 8 1 0 2.455218 1.163438 -1.546750 9 1 0 3.194547 1.157872 0.039675 10 6 0 2.360988 -0.780540 -0.536851 11 1 0 2.455205 -1.164057 -1.546385 12 1 0 3.194399 -1.158060 0.040109 13 1 0 0.800327 -1.261063 2.340791 14 1 0 0.800432 1.261676 2.340489 15 6 0 -1.457897 -1.150423 -0.200605 16 6 0 -0.117035 -0.767752 -0.799356 17 6 0 -0.117037 0.767712 -0.799408 18 6 0 -1.457740 1.150390 -0.200303 19 8 0 -2.167573 -0.000007 0.085514 20 8 0 -1.879280 2.233979 0.050273 21 8 0 -1.879259 -2.233983 0.050399 22 1 0 -0.042575 -1.188669 -1.793259 23 1 0 -0.042791 1.188547 -1.793365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936775 0.9187087 0.6769027 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 836.5657234532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000009 0.001854 -0.000036 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) = -605.721248330 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000018396 -0.000023580 -0.000010387 2 6 0.000516545 -0.000440997 0.000490373 3 6 0.000523482 0.000433656 0.000486334 4 6 0.000040649 0.000019494 -0.000008341 5 1 -0.000113426 0.000018989 -0.000080536 6 1 -0.000116035 -0.000018231 -0.000078023 7 6 -0.000362143 0.000032333 -0.000232673 8 1 0.000034276 0.000009223 -0.000036026 9 1 -0.000202451 0.000105910 0.000073224 10 6 -0.000364186 -0.000027497 -0.000232460 11 1 0.000035371 -0.000007886 -0.000035937 12 1 -0.000201092 -0.000104636 0.000072229 13 1 -0.000009829 -0.000014525 -0.000042226 14 1 -0.000009479 0.000013446 -0.000041222 15 6 0.001316705 -0.000129964 0.003503302 16 6 -0.000669125 0.000415760 -0.001319994 17 6 -0.000649626 -0.000419209 -0.001276639 18 6 0.001239830 0.000139914 0.003343587 19 8 -0.000438909 0.000001692 -0.001970687 20 8 -0.000562594 0.000199890 -0.001383054 21 8 -0.000591716 -0.000208130 -0.001441494 22 1 0.000289461 -0.000091218 0.000107860 23 1 0.000275897 0.000095568 0.000112791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003503302 RMS 0.000783058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851695 RMS 0.000223409 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.30D-05 DEPred=-6.26D-05 R=-3.68D-01 Trust test=-3.68D-01 RLast= 7.59D-02 DXMaxT set to 1.96D-01 ITU= -1 1 0 Eigenvalues --- 0.00341 0.00547 0.00873 0.00904 0.01235 Eigenvalues --- 0.01698 0.01829 0.01968 0.01996 0.03076 Eigenvalues --- 0.03445 0.03695 0.04146 0.04335 0.04419 Eigenvalues --- 0.04660 0.04895 0.04964 0.04970 0.05225 Eigenvalues --- 0.05684 0.06656 0.07463 0.07627 0.07689 Eigenvalues --- 0.07758 0.08226 0.08248 0.09716 0.10510 Eigenvalues --- 0.12277 0.15971 0.16001 0.16002 0.18652 Eigenvalues --- 0.20243 0.23992 0.24581 0.24978 0.25009 Eigenvalues --- 0.25517 0.25743 0.27511 0.28021 0.28516 Eigenvalues --- 0.29495 0.30081 0.31128 0.35515 0.35516 Eigenvalues --- 0.35644 0.35674 0.35806 0.35819 0.35991 Eigenvalues --- 0.36000 0.37103 0.37103 0.44522 0.47492 Eigenvalues --- 0.55282 1.10304 1.10316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.79679745D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35806 0.82603 -0.18409 Iteration 1 RMS(Cart)= 0.00304543 RMS(Int)= 0.00004612 Iteration 2 RMS(Cart)= 0.00003192 RMS(Int)= 0.00003061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 0.00006 0.00039 -0.00054 -0.00015 2.86190 R2 2.49333 0.00031 0.00038 -0.00044 -0.00007 2.49326 R3 2.02386 -0.00003 0.00004 -0.00008 -0.00004 2.02382 R4 2.04039 0.00002 0.00036 -0.00052 -0.00016 2.04024 R5 2.93408 -0.00034 -0.00099 0.00121 0.00020 2.93428 R6 2.92836 0.00005 -0.00396 0.00582 0.00188 2.93024 R7 2.86204 0.00007 0.00042 -0.00056 -0.00015 2.86189 R8 2.04039 0.00002 0.00036 -0.00052 -0.00016 2.04023 R9 2.93410 -0.00035 -0.00104 0.00126 0.00020 2.93430 R10 2.92834 0.00006 -0.00393 0.00581 0.00189 2.93023 R11 2.02386 -0.00003 0.00004 -0.00007 -0.00004 2.02382 R12 2.04852 0.00004 -0.00003 0.00007 0.00004 2.04857 R13 2.04403 -0.00008 -0.00011 0.00010 -0.00001 2.04402 R14 2.94946 0.00020 0.00032 0.00003 0.00031 2.94977 R15 2.04852 0.00004 -0.00003 0.00008 0.00005 2.04857 R16 2.04403 -0.00008 -0.00011 0.00010 -0.00001 2.04402 R17 2.86769 0.00005 -0.00239 0.00351 0.00114 2.86883 R18 2.61094 0.00002 -0.00007 0.00026 0.00014 2.61109 R19 2.24762 0.00008 0.00008 -0.00010 -0.00002 2.24761 R20 2.90160 -0.00001 0.00322 -0.00527 -0.00195 2.89966 R21 2.04454 -0.00005 0.00121 -0.00183 -0.00062 2.04392 R22 2.86769 0.00005 -0.00239 0.00351 0.00114 2.86883 R23 2.04454 -0.00005 0.00121 -0.00184 -0.00062 2.04392 R24 2.61095 0.00002 -0.00007 0.00025 0.00014 2.61109 R25 2.24762 0.00008 0.00008 -0.00009 -0.00002 2.24761 A1 2.00233 0.00001 0.00078 -0.00084 -0.00006 2.00226 A2 2.11352 -0.00004 -0.00042 0.00040 -0.00002 2.11350 A3 2.16734 0.00003 -0.00036 0.00045 0.00009 2.16742 A4 1.96270 0.00005 0.00060 -0.00044 0.00017 1.96286 A5 1.88503 0.00006 0.00082 -0.00125 -0.00042 1.88461 A6 1.88187 0.00005 -0.00056 0.00079 0.00023 1.88210 A7 1.94842 0.00009 0.00012 0.00038 0.00049 1.94891 A8 1.91654 0.00003 0.00187 -0.00275 -0.00089 1.91565 A9 1.86549 -0.00029 -0.00310 0.00351 0.00044 1.86592 A10 1.96268 0.00005 0.00062 -0.00046 0.00017 1.96285 A11 1.88507 0.00006 0.00080 -0.00124 -0.00044 1.88463 A12 1.88178 0.00005 -0.00048 0.00075 0.00027 1.88205 A13 1.94844 0.00008 0.00008 0.00042 0.00049 1.94893 A14 1.91654 0.00003 0.00190 -0.00277 -0.00089 1.91565 A15 1.86553 -0.00029 -0.00316 0.00355 0.00042 1.86595 A16 2.00231 0.00001 0.00081 -0.00087 -0.00006 2.00225 A17 2.16735 0.00003 -0.00038 0.00047 0.00009 2.16743 A18 2.11352 -0.00004 -0.00042 0.00040 -0.00002 2.11350 A19 1.91155 0.00004 0.00032 -0.00033 -0.00001 1.91154 A20 1.90284 -0.00020 -0.00169 0.00180 0.00011 1.90295 A21 1.90738 0.00008 0.00092 -0.00111 -0.00018 1.90720 A22 1.88209 0.00002 -0.00009 0.00016 0.00007 1.88216 A23 1.93225 -0.00003 0.00030 -0.00039 -0.00009 1.93216 A24 1.92737 0.00008 0.00018 -0.00008 0.00010 1.92747 A25 1.90736 0.00008 0.00095 -0.00112 -0.00017 1.90719 A26 1.91156 0.00004 0.00034 -0.00035 -0.00001 1.91155 A27 1.90282 -0.00020 -0.00167 0.00178 0.00010 1.90292 A28 1.93226 -0.00003 0.00028 -0.00036 -0.00008 1.93218 A29 1.92738 0.00008 0.00016 -0.00006 0.00010 1.92748 A30 1.88210 0.00002 -0.00010 0.00017 0.00007 1.88217 A31 1.90243 -0.00021 -0.00141 0.00155 0.00016 1.90259 A32 2.24724 0.00001 0.00146 -0.00152 -0.00016 2.24709 A33 2.13280 0.00025 0.00039 0.00038 0.00068 2.13347 A34 1.92374 -0.00009 -0.00115 -0.00244 -0.00366 1.92009 A35 1.91672 0.00008 0.00078 -0.00072 0.00003 1.91675 A36 1.92300 -0.00008 0.00214 -0.00226 -0.00012 1.92288 A37 1.82573 0.00007 0.00009 -0.00007 0.00000 1.82574 A38 1.90198 0.00005 -0.00129 0.00372 0.00244 1.90442 A39 1.97036 -0.00002 -0.00064 0.00185 0.00118 1.97153 A40 1.91673 0.00006 0.00079 -0.00074 0.00002 1.91676 A41 1.92366 -0.00007 -0.00110 -0.00243 -0.00359 1.92007 A42 1.92303 -0.00008 0.00216 -0.00231 -0.00015 1.92289 A43 1.82571 0.00007 0.00010 -0.00007 0.00002 1.82573 A44 1.97034 -0.00001 -0.00065 0.00188 0.00118 1.97153 A45 1.90205 0.00004 -0.00137 0.00374 0.00238 1.90444 A46 1.90244 -0.00021 -0.00141 0.00155 0.00015 1.90259 A47 2.24726 0.00000 0.00145 -0.00153 -0.00017 2.24709 A48 2.13281 0.00025 0.00037 0.00038 0.00066 2.13347 A49 1.96768 0.00025 0.00186 -0.00298 -0.00107 1.96661 D1 -3.11552 0.00003 -0.00133 0.00240 0.00105 -3.11447 D2 1.00993 -0.00015 -0.00248 0.00309 0.00061 1.01054 D3 -1.00015 0.00013 0.00101 -0.00078 0.00020 -0.99995 D4 0.02816 0.00002 -0.00142 0.00235 0.00092 0.02908 D5 -2.12958 -0.00016 -0.00257 0.00304 0.00049 -2.12909 D6 2.14354 0.00012 0.00092 -0.00083 0.00007 2.14361 D7 -0.00004 0.00000 0.00017 -0.00023 -0.00006 -0.00010 D8 -3.13941 -0.00001 -0.00016 0.00003 -0.00012 -3.13952 D9 3.13939 0.00001 0.00026 -0.00018 0.00007 3.13946 D10 0.00002 0.00000 -0.00007 0.00008 0.00002 0.00004 D11 -0.95255 0.00010 0.00210 -0.00250 -0.00041 -0.95296 D12 -3.07205 0.00006 0.00095 -0.00114 -0.00020 -3.07225 D13 1.15555 0.00012 0.00186 -0.00218 -0.00033 1.15522 D14 -3.11890 -0.00006 0.00068 -0.00133 -0.00065 -3.11955 D15 1.04479 -0.00010 -0.00047 0.00004 -0.00044 1.04435 D16 -1.01080 -0.00004 0.00043 -0.00100 -0.00057 -1.01137 D17 1.06827 0.00004 0.00028 -0.00042 -0.00013 1.06814 D18 -1.05123 -0.00001 -0.00087 0.00094 0.00009 -1.05115 D19 -3.10682 0.00006 0.00004 -0.00010 -0.00005 -3.10687 D20 -1.05411 -0.00016 -0.00083 0.00292 0.00204 -1.05207 D21 0.94841 -0.00009 -0.00106 0.00104 -0.00001 0.94840 D22 3.12939 -0.00012 0.00010 0.00131 0.00143 3.13081 D23 1.08979 -0.00005 0.00071 0.00119 0.00185 1.09164 D24 3.09231 0.00002 0.00048 -0.00069 -0.00020 3.09212 D25 -1.00989 -0.00001 0.00164 -0.00042 0.00124 -1.00866 D26 -3.07704 -0.00011 0.00005 0.00221 0.00219 -3.07484 D27 -1.07451 -0.00003 -0.00018 0.00032 0.00015 -1.07437 D28 1.10646 -0.00006 0.00098 0.00060 0.00158 1.10804 D29 3.11557 -0.00003 0.00114 -0.00214 -0.00098 3.11459 D30 -0.02817 -0.00002 0.00145 -0.00239 -0.00093 -0.02910 D31 -1.00983 0.00015 0.00224 -0.00280 -0.00056 -1.01039 D32 2.12961 0.00016 0.00255 -0.00305 -0.00051 2.12910 D33 1.00027 -0.00013 -0.00130 0.00110 -0.00016 1.00011 D34 -2.14347 -0.00012 -0.00098 0.00085 -0.00011 -2.14358 D35 3.07193 -0.00006 -0.00101 0.00133 0.00032 3.07225 D36 -1.15567 -0.00012 -0.00192 0.00238 0.00046 -1.15521 D37 0.95244 -0.00010 -0.00217 0.00271 0.00054 0.95298 D38 -1.04488 0.00010 0.00039 0.00016 0.00055 -1.04433 D39 1.01070 0.00004 -0.00052 0.00121 0.00069 1.01139 D40 3.11881 0.00006 -0.00076 0.00154 0.00077 3.11958 D41 1.05118 0.00001 0.00076 -0.00074 0.00001 1.05119 D42 3.10676 -0.00006 -0.00015 0.00031 0.00015 3.10691 D43 -1.06832 -0.00004 -0.00040 0.00064 0.00023 -1.06809 D44 -0.94869 0.00009 0.00124 -0.00101 0.00021 -0.94848 D45 1.05376 0.00017 0.00105 -0.00289 -0.00178 1.05198 D46 -3.12968 0.00012 0.00008 -0.00127 -0.00121 -3.13090 D47 -3.09252 -0.00002 -0.00039 0.00078 0.00037 -3.09215 D48 -1.09007 0.00006 -0.00058 -0.00110 -0.00162 -1.09169 D49 1.00967 0.00001 -0.00155 0.00052 -0.00105 1.00863 D50 1.07425 0.00003 0.00034 -0.00028 0.00005 1.07430 D51 3.07671 0.00011 0.00015 -0.00216 -0.00195 3.07476 D52 -1.10674 0.00006 -0.00082 -0.00055 -0.00138 -1.10811 D53 0.00007 0.00000 0.00007 -0.00017 -0.00010 -0.00003 D54 2.10699 0.00009 0.00128 -0.00155 -0.00027 2.10672 D55 -2.09299 0.00015 0.00143 -0.00161 -0.00018 -2.09317 D56 -2.10685 -0.00009 -0.00112 0.00120 0.00008 -2.10677 D57 0.00007 0.00000 0.00009 -0.00018 -0.00010 -0.00002 D58 2.08328 0.00006 0.00024 -0.00024 0.00000 2.08328 D59 2.09316 -0.00015 -0.00132 0.00130 -0.00002 2.09314 D60 -2.08311 -0.00006 -0.00011 -0.00008 -0.00019 -2.08330 D61 0.00010 0.00000 0.00004 -0.00014 -0.00010 0.00000 D62 2.08090 0.00054 0.00861 -0.00165 0.00705 2.08795 D63 0.02148 0.00045 0.00836 0.00044 0.00881 0.03029 D64 -2.08999 0.00041 0.00976 -0.00359 0.00617 -2.08382 D65 -1.02029 -0.00073 -0.01154 -0.01329 -0.02475 -1.04504 D66 -3.07971 -0.00081 -0.01179 -0.01121 -0.02299 -3.10271 D67 1.09200 -0.00085 -0.01039 -0.01524 -0.02563 1.06637 D68 -0.03787 -0.00078 -0.01453 -0.00059 -0.01510 -0.05296 D69 3.06650 0.00038 0.00404 0.01009 0.01421 3.08071 D70 0.00018 0.00000 -0.00007 -0.00007 -0.00014 0.00003 D71 -2.06392 0.00001 0.00081 0.00316 0.00403 -2.05989 D72 2.15366 -0.00006 0.00279 -0.00228 0.00052 2.15418 D73 2.06438 -0.00003 -0.00103 -0.00332 -0.00441 2.05997 D74 0.00028 -0.00001 -0.00015 -0.00008 -0.00023 0.00005 D75 -2.06532 -0.00009 0.00182 -0.00553 -0.00374 -2.06906 D76 -2.15327 0.00007 -0.00291 0.00208 -0.00084 -2.15411 D77 2.06582 0.00008 -0.00202 0.00532 0.00333 2.06915 D78 0.00022 0.00000 -0.00005 -0.00012 -0.00018 0.00004 D79 -2.08134 -0.00051 -0.00840 0.00179 -0.00670 -2.08804 D80 1.02091 0.00070 0.01082 0.01345 0.02418 1.04509 D81 -0.02196 -0.00043 -0.00811 -0.00030 -0.00842 -0.03038 D82 3.08029 0.00078 0.01111 0.01135 0.02246 3.10275 D83 2.08952 -0.00039 -0.00956 0.00377 -0.00580 2.08372 D84 -1.09142 0.00082 0.00965 0.01543 0.02509 -1.06633 D85 0.03806 0.00077 0.01443 0.00053 0.01494 0.05300 D86 -3.06728 -0.00034 -0.00328 -0.01015 -0.01351 -3.08079 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.019457 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-9.687771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933496 -0.659341 1.448401 2 6 0 1.047769 -1.293069 0.077672 3 6 0 1.048006 1.292979 0.076969 4 6 0 0.933546 0.660033 1.448037 5 1 0 1.017677 2.371469 0.116657 6 1 0 1.017246 -2.371531 0.117944 7 6 0 2.358197 0.780119 -0.579888 8 1 0 2.430329 1.163120 -1.591461 9 1 0 3.204026 1.157847 -0.021445 10 6 0 2.358040 -0.780832 -0.579486 11 1 0 2.430072 -1.164388 -1.590857 12 1 0 3.203790 -1.158446 -0.020847 13 1 0 0.861658 -1.260819 2.331588 14 1 0 0.861790 1.262013 2.330890 15 6 0 -1.451498 -1.149960 -0.153638 16 6 0 -0.126398 -0.767386 -0.788008 17 6 0 -0.126268 0.767046 -0.788400 18 6 0 -1.451275 1.150156 -0.154153 19 8 0 -2.158358 0.000232 0.140604 20 8 0 -1.874558 2.234928 0.088191 21 8 0 -1.874953 -2.234539 0.089271 22 1 0 -0.074804 -1.189573 -1.782466 23 1 0 -0.074643 1.188708 -1.783079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514452 0.000000 3 C 2.388617 2.586048 0.000000 4 C 1.319374 2.388630 1.514448 0.000000 5 H 3.311561 3.664868 1.079645 2.169945 0.000000 6 H 2.169959 1.079646 3.664869 3.311576 4.743000 7 C 2.866316 2.539234 1.552767 2.481236 2.194211 8 H 3.847419 3.275720 2.170562 3.425202 2.524551 9 H 3.258515 3.265923 2.162491 2.749959 2.504410 10 C 2.481211 1.552756 2.539255 2.866379 3.495452 11 H 3.425186 2.170555 3.275729 3.847464 4.172858 12 H 2.749914 2.162464 3.265954 3.258604 4.154310 13 H 1.070960 2.261817 3.411732 2.115538 4.257202 14 H 2.115545 3.411747 2.261812 1.070960 2.481535 15 C 2.914692 2.514025 3.502664 3.395567 4.309332 16 C 2.477210 1.550617 2.524384 2.856730 3.461175 17 C 2.856739 2.524384 1.550609 2.477157 2.168389 18 C 3.395526 3.502616 2.514005 2.914551 2.767791 19 O 3.421247 3.457722 3.457747 3.421197 3.963651 20 O 4.255835 4.581143 3.070631 3.494986 2.895596 21 O 3.495120 3.070636 4.581181 4.255873 5.439059 22 H 3.425830 2.175085 3.298676 3.856678 4.181052 23 H 3.856694 3.298700 2.175084 3.425792 2.490197 6 7 8 9 10 6 H 0.000000 7 C 3.495428 0.000000 8 H 4.172845 1.084054 0.000000 9 H 4.154268 1.081649 1.750310 0.000000 10 C 2.194189 1.560951 2.192776 2.187596 0.000000 11 H 2.524535 2.192790 2.327508 2.907719 1.084054 12 H 2.504359 2.187599 2.907703 2.316293 1.081648 13 H 2.481554 3.857686 4.870988 4.107724 3.308156 14 H 4.257222 3.308184 4.225509 3.321204 3.857754 15 C 2.767795 4.291930 4.741968 5.197821 3.850998 16 C 2.168398 2.934500 3.302914 3.922481 2.493209 17 C 3.461177 2.493233 2.708869 3.439738 2.934511 18 C 4.309283 3.851007 4.139188 4.657198 4.291912 19 O 3.963613 4.639676 5.040675 5.488304 4.639659 20 O 5.439015 4.525374 4.743633 5.192700 5.239798 21 O 2.895583 5.239798 5.736235 6.108728 4.525343 22 H 2.490212 3.353412 3.441996 4.400261 2.744624 23 H 4.181078 2.744690 2.512421 3.722093 3.353456 11 12 13 14 15 11 H 0.000000 12 H 1.750315 0.000000 13 H 4.225493 3.321146 0.000000 14 H 4.871039 4.107828 2.522831 0.000000 15 C 4.139130 4.657189 3.396958 4.164347 0.000000 16 C 2.708822 3.439711 3.309321 3.849999 1.518117 17 C 3.302915 3.922491 3.850007 3.309262 2.415382 18 C 4.741950 5.197792 4.164297 3.396795 2.300117 19 O 5.040633 5.488281 3.938420 3.938367 1.381727 20 O 5.736235 6.108723 4.973927 3.669313 3.419785 21 O 4.743553 5.192660 3.669490 4.973981 1.189382 22 H 2.512320 3.722021 4.219891 4.879259 2.133058 23 H 3.442035 4.400308 4.879275 4.219836 3.165466 16 17 18 19 20 16 C 0.000000 17 C 1.534432 0.000000 18 C 2.415376 1.518120 0.000000 19 O 2.362291 2.362295 1.381728 0.000000 20 O 3.582971 2.445324 1.189381 2.253254 0.000000 21 O 2.445322 3.582975 3.419783 2.253254 4.469467 22 H 1.081596 2.195261 3.165503 3.074903 4.297171 23 H 2.195256 1.081596 2.133073 3.074881 2.799271 21 22 23 21 O 0.000000 22 H 2.799266 0.000000 23 H 4.297142 2.378281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896043 -0.659621 1.459344 2 6 0 1.038200 -1.293018 0.091073 3 6 0 1.038223 1.293030 0.090976 4 6 0 0.895984 0.659753 1.459289 5 1 0 1.006999 2.371508 0.130291 6 1 0 1.006959 -2.371493 0.130466 7 6 0 2.361534 0.780433 -0.539243 8 1 0 2.454172 1.163677 -1.549053 9 1 0 3.195809 1.158101 0.036358 10 6 0 2.361507 -0.780518 -0.539208 11 1 0 2.454108 -1.163831 -1.548995 12 1 0 3.195765 -1.158193 0.036412 13 1 0 0.806328 -1.261311 2.340750 14 1 0 0.806251 1.261520 2.340640 15 6 0 -1.455864 -1.150064 -0.190937 16 6 0 -0.118182 -0.767231 -0.798163 17 6 0 -0.118180 0.767201 -0.798195 18 6 0 -1.455834 1.150053 -0.190913 19 8 0 -2.168658 0.000001 0.089149 20 8 0 -1.884049 2.234732 0.043033 21 8 0 -1.884072 -2.234735 0.043066 22 1 0 -0.046356 -1.189180 -1.791466 23 1 0 -0.046392 1.189101 -1.791522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2937711 0.9174613 0.6760828 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 836.3832166778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000383 -0.000005 Ang= -0.04 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) = -605.721301224 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000127364 -0.000136479 -0.000076922 2 6 0.000697752 -0.000150895 0.000044509 3 6 0.000693092 0.000149352 0.000045343 4 6 -0.000100294 0.000133506 -0.000075680 5 1 -0.000032350 0.000090947 -0.000069034 6 1 -0.000034428 -0.000090559 -0.000067025 7 6 -0.000405124 0.000034334 -0.000248742 8 1 0.000035909 0.000006638 -0.000022225 9 1 -0.000184448 0.000092934 0.000062304 10 6 -0.000403418 -0.000032945 -0.000245213 11 1 0.000036980 -0.000004930 -0.000022109 12 1 -0.000181599 -0.000091785 0.000060629 13 1 0.000020686 -0.000024139 -0.000000478 14 1 0.000020074 0.000022837 -0.000000067 15 6 -0.000757967 -0.000392392 -0.001415202 16 6 0.000180028 0.000014634 0.001149956 17 6 0.000181412 -0.000015311 0.001149384 18 6 -0.000767705 0.000392732 -0.001437040 19 8 0.000927897 0.000000457 0.000394594 20 8 0.000220275 -0.000009125 0.000311561 21 8 0.000216848 0.000009320 0.000304007 22 1 -0.000116588 -0.000282288 0.000078844 23 1 -0.000119667 0.000283158 0.000078606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437040 RMS 0.000406797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608194 RMS 0.000155750 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.29D-05 DEPred=-9.69D-05 R= 5.46D-01 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 3.2938D-01 2.0852D-01 Trust test= 5.46D-01 RLast= 6.95D-02 DXMaxT set to 2.09D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00341 0.00546 0.00871 0.01086 0.01235 Eigenvalues --- 0.01699 0.01964 0.01969 0.02521 0.03077 Eigenvalues --- 0.03695 0.04120 0.04156 0.04418 0.04556 Eigenvalues --- 0.04900 0.04907 0.04964 0.05086 0.05370 Eigenvalues --- 0.05681 0.06862 0.07462 0.07687 0.07735 Eigenvalues --- 0.08171 0.08231 0.08706 0.09884 0.10513 Eigenvalues --- 0.12267 0.15951 0.16000 0.16002 0.18651 Eigenvalues --- 0.20523 0.23986 0.24703 0.24930 0.24999 Eigenvalues --- 0.25726 0.25743 0.27089 0.28021 0.28974 Eigenvalues --- 0.29490 0.30073 0.31367 0.35505 0.35515 Eigenvalues --- 0.35562 0.35644 0.35806 0.35843 0.35991 Eigenvalues --- 0.36049 0.37103 0.37104 0.44578 0.47483 Eigenvalues --- 0.55496 1.10304 1.10313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.11994443D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55712 0.19366 0.22615 0.02306 Iteration 1 RMS(Cart)= 0.00250747 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86190 0.00001 0.00019 -0.00018 0.00002 2.86192 R2 2.49326 0.00033 0.00014 0.00016 0.00030 2.49356 R3 2.02382 0.00001 0.00003 -0.00001 0.00002 2.02384 R4 2.04024 0.00009 0.00021 0.00000 0.00021 2.04044 R5 2.93428 -0.00038 -0.00051 -0.00046 -0.00097 2.93331 R6 2.93024 -0.00014 -0.00231 0.00134 -0.00097 2.92927 R7 2.86189 0.00001 0.00020 -0.00016 0.00003 2.86193 R8 2.04023 0.00009 0.00021 0.00000 0.00021 2.04044 R9 2.93430 -0.00038 -0.00052 -0.00049 -0.00101 2.93330 R10 2.93023 -0.00013 -0.00231 0.00135 -0.00096 2.92927 R11 2.02382 0.00001 0.00003 -0.00001 0.00002 2.02384 R12 2.04857 0.00003 -0.00003 0.00007 0.00004 2.04861 R13 2.04402 -0.00008 -0.00004 -0.00012 -0.00016 2.04386 R14 2.94977 0.00013 -0.00012 0.00064 0.00053 2.95030 R15 2.04857 0.00002 -0.00003 0.00007 0.00004 2.04861 R16 2.04402 -0.00008 -0.00004 -0.00012 -0.00016 2.04386 R17 2.86883 -0.00025 -0.00139 0.00044 -0.00096 2.86787 R18 2.61109 -0.00010 -0.00017 0.00023 0.00007 2.61116 R19 2.24761 -0.00002 0.00004 -0.00003 0.00001 2.24762 R20 2.89966 0.00061 0.00245 -0.00095 0.00148 2.90114 R21 2.04392 0.00003 0.00074 -0.00048 0.00027 2.04419 R22 2.86883 -0.00025 -0.00139 0.00044 -0.00096 2.86787 R23 2.04392 0.00003 0.00075 -0.00048 0.00027 2.04419 R24 2.61109 -0.00010 -0.00016 0.00022 0.00007 2.61116 R25 2.24761 -0.00002 0.00004 -0.00003 0.00001 2.24761 A1 2.00226 0.00001 0.00025 0.00024 0.00049 2.00275 A2 2.11350 -0.00002 -0.00011 -0.00023 -0.00034 2.11316 A3 2.16742 0.00002 -0.00014 -0.00001 -0.00015 2.16727 A4 1.96286 0.00003 0.00010 0.00072 0.00082 1.96369 A5 1.88461 0.00010 0.00061 0.00022 0.00084 1.88544 A6 1.88210 0.00004 -0.00023 0.00010 -0.00013 1.88197 A7 1.94891 0.00004 -0.00031 0.00065 0.00034 1.94925 A8 1.91565 0.00000 0.00102 -0.00071 0.00032 1.91597 A9 1.86592 -0.00023 -0.00128 -0.00108 -0.00237 1.86356 A10 1.96285 0.00003 0.00011 0.00073 0.00084 1.96369 A11 1.88463 0.00010 0.00062 0.00019 0.00081 1.88544 A12 1.88205 0.00004 -0.00023 0.00017 -0.00006 1.88199 A13 1.94893 0.00004 -0.00032 0.00064 0.00032 1.94925 A14 1.91565 0.00000 0.00103 -0.00071 0.00033 1.91597 A15 1.86595 -0.00023 -0.00129 -0.00112 -0.00241 1.86354 A16 2.00225 0.00001 0.00026 0.00025 0.00051 2.00276 A17 2.16743 0.00002 -0.00015 -0.00002 -0.00017 2.16727 A18 2.11350 -0.00002 -0.00011 -0.00023 -0.00034 2.11316 A19 1.91154 0.00003 0.00014 0.00028 0.00041 1.91196 A20 1.90295 -0.00019 -0.00069 -0.00099 -0.00167 1.90127 A21 1.90720 0.00009 0.00038 0.00016 0.00054 1.90774 A22 1.88216 0.00002 -0.00006 0.00009 0.00004 1.88220 A23 1.93216 0.00001 0.00017 0.00006 0.00023 1.93239 A24 1.92747 0.00003 0.00004 0.00038 0.00041 1.92789 A25 1.90719 0.00009 0.00038 0.00018 0.00056 1.90775 A26 1.91155 0.00003 0.00015 0.00027 0.00042 1.91197 A27 1.90292 -0.00018 -0.00069 -0.00097 -0.00166 1.90126 A28 1.93218 0.00001 0.00016 0.00005 0.00021 1.93239 A29 1.92748 0.00003 0.00003 0.00037 0.00040 1.92788 A30 1.88217 0.00002 -0.00006 0.00008 0.00003 1.88219 A31 1.90259 -0.00024 -0.00048 -0.00059 -0.00107 1.90153 A32 2.24709 0.00005 0.00057 -0.00018 0.00042 2.24751 A33 2.13347 0.00019 -0.00022 0.00078 0.00059 2.13407 A34 1.92009 0.00035 0.00486 -0.00031 0.00457 1.92465 A35 1.91675 -0.00002 0.00013 0.00024 0.00038 1.91713 A36 1.92288 -0.00019 -0.00033 -0.00158 -0.00192 1.92096 A37 1.82574 0.00001 -0.00007 0.00037 0.00030 1.82604 A38 1.90442 -0.00028 -0.00276 -0.00019 -0.00294 1.90148 A39 1.97153 0.00016 -0.00167 0.00154 -0.00011 1.97143 A40 1.91676 -0.00003 0.00014 0.00024 0.00038 1.91714 A41 1.92007 0.00035 0.00486 -0.00024 0.00463 1.92470 A42 1.92289 -0.00019 -0.00032 -0.00160 -0.00192 1.92097 A43 1.82573 0.00001 -0.00007 0.00038 0.00032 1.82604 A44 1.97153 0.00016 -0.00168 0.00155 -0.00011 1.97141 A45 1.90444 -0.00028 -0.00276 -0.00025 -0.00301 1.90143 A46 1.90259 -0.00024 -0.00048 -0.00060 -0.00107 1.90152 A47 2.24709 0.00005 0.00057 -0.00018 0.00042 2.24750 A48 2.13347 0.00019 -0.00021 0.00077 0.00059 2.13406 A49 1.96661 0.00048 0.00114 0.00067 0.00180 1.96841 D1 -3.11447 -0.00005 -0.00106 0.00088 -0.00017 -3.11464 D2 1.01054 -0.00020 -0.00117 -0.00059 -0.00175 1.00879 D3 -0.99995 0.00000 0.00013 0.00052 0.00065 -0.99929 D4 0.02908 0.00002 -0.00103 0.00129 0.00026 0.02934 D5 -2.12909 -0.00013 -0.00114 -0.00018 -0.00133 -2.13042 D6 2.14361 0.00007 0.00015 0.00092 0.00108 2.14469 D7 -0.00010 0.00000 0.00007 0.00004 0.00011 0.00001 D8 -3.13952 0.00007 0.00000 0.00040 0.00040 -3.13912 D9 3.13946 -0.00007 0.00005 -0.00038 -0.00033 3.13913 D10 0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00000 D11 -0.95296 0.00013 0.00092 0.00059 0.00152 -0.95144 D12 -3.07225 0.00005 0.00039 0.00025 0.00064 -3.07161 D13 1.15522 0.00011 0.00078 0.00056 0.00133 1.15655 D14 -3.11955 -0.00001 0.00057 -0.00091 -0.00034 -3.11988 D15 1.04435 -0.00009 0.00004 -0.00125 -0.00121 1.04313 D16 -1.01137 -0.00003 0.00042 -0.00094 -0.00052 -1.01189 D17 1.06814 0.00011 0.00031 0.00026 0.00058 1.06872 D18 -1.05115 0.00003 -0.00022 -0.00008 -0.00030 -1.05145 D19 -3.10687 0.00009 0.00016 0.00023 0.00039 -3.10648 D20 -1.05207 -0.00021 -0.00306 -0.00083 -0.00388 -1.05596 D21 0.94840 -0.00002 -0.00028 -0.00043 -0.00072 0.94769 D22 3.13081 0.00003 -0.00253 0.00060 -0.00193 3.12889 D23 1.09164 -0.00014 -0.00245 -0.00032 -0.00276 1.08888 D24 3.09212 0.00005 0.00033 0.00008 0.00041 3.09252 D25 -1.00866 0.00010 -0.00192 0.00112 -0.00080 -1.00946 D26 -3.07484 -0.00023 -0.00302 -0.00059 -0.00360 -3.07844 D27 -1.07437 -0.00004 -0.00024 -0.00019 -0.00043 -1.07480 D28 1.10804 0.00001 -0.00249 0.00085 -0.00164 1.10641 D29 3.11459 0.00005 0.00098 -0.00094 0.00003 3.11462 D30 -0.02910 -0.00002 0.00104 -0.00128 -0.00024 -0.02934 D31 -1.01039 0.00019 0.00108 0.00049 0.00157 -1.00882 D32 2.12910 0.00013 0.00115 0.00015 0.00130 2.13040 D33 1.00011 -0.00001 -0.00022 -0.00063 -0.00086 0.99925 D34 -2.14358 -0.00007 -0.00016 -0.00097 -0.00113 -2.14472 D35 3.07225 -0.00005 -0.00049 -0.00015 -0.00064 3.07161 D36 -1.15521 -0.00011 -0.00088 -0.00046 -0.00133 -1.15654 D37 0.95298 -0.00013 -0.00102 -0.00050 -0.00153 0.95146 D38 -1.04433 0.00009 -0.00013 0.00133 0.00120 -1.04313 D39 1.01139 0.00003 -0.00052 0.00102 0.00051 1.01190 D40 3.11958 0.00001 -0.00066 0.00098 0.00031 3.11990 D41 1.05119 -0.00003 0.00013 0.00013 0.00025 1.05144 D42 3.10691 -0.00009 -0.00026 -0.00018 -0.00044 3.10647 D43 -1.06809 -0.00011 -0.00041 -0.00023 -0.00063 -1.06872 D44 -0.94848 0.00002 0.00022 0.00067 0.00090 -0.94759 D45 1.05198 0.00021 0.00300 0.00113 0.00412 1.05609 D46 -3.13090 -0.00003 0.00247 -0.00036 0.00211 -3.12878 D47 -3.09215 -0.00005 -0.00040 0.00009 -0.00030 -3.09244 D48 -1.09169 0.00014 0.00238 0.00055 0.00292 -1.08877 D49 1.00863 -0.00010 0.00185 -0.00093 0.00092 1.00955 D50 1.07430 0.00004 0.00018 0.00040 0.00059 1.07489 D51 3.07476 0.00023 0.00296 0.00086 0.00381 3.07857 D52 -1.10811 -0.00001 0.00243 -0.00062 0.00181 -1.10630 D53 -0.00003 0.00000 0.00007 -0.00005 0.00002 -0.00001 D54 2.10672 0.00010 0.00061 0.00043 0.00104 2.10776 D55 -2.09317 0.00015 0.00066 0.00080 0.00147 -2.09170 D56 -2.10677 -0.00010 -0.00045 -0.00054 -0.00099 -2.10776 D57 -0.00002 0.00000 0.00009 -0.00006 0.00003 0.00001 D58 2.08328 0.00005 0.00014 0.00032 0.00046 2.08373 D59 2.09314 -0.00015 -0.00051 -0.00094 -0.00145 2.09169 D60 -2.08330 -0.00005 0.00003 -0.00045 -0.00043 -2.08373 D61 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00000 D62 2.08795 -0.00003 0.00178 -0.00171 0.00005 2.08801 D63 0.03029 -0.00018 -0.00076 -0.00204 -0.00280 0.02749 D64 -2.08382 -0.00022 0.00262 -0.00397 -0.00133 -2.08515 D65 -1.04504 0.00032 0.00760 -0.00189 0.00570 -1.03934 D66 -3.10271 0.00017 0.00506 -0.00222 0.00285 -3.09986 D67 1.06637 0.00013 0.00845 -0.00415 0.00431 1.07068 D68 -0.05296 0.00029 0.00121 0.00381 0.00503 -0.04793 D69 3.08071 -0.00003 -0.00415 0.00397 -0.00018 3.08053 D70 0.00003 0.00000 0.00005 -0.00014 -0.00009 -0.00006 D71 -2.05989 -0.00040 -0.00567 -0.00019 -0.00587 -2.06576 D72 2.15418 -0.00015 -0.00143 -0.00094 -0.00238 2.15181 D73 2.05997 0.00040 0.00579 -0.00019 0.00561 2.06558 D74 0.00005 0.00000 0.00006 -0.00023 -0.00017 -0.00012 D75 -2.06906 0.00025 0.00430 -0.00098 0.00332 -2.06574 D76 -2.15411 0.00015 0.00156 0.00063 0.00219 -2.15192 D77 2.06915 -0.00025 -0.00417 0.00058 -0.00359 2.06557 D78 0.00004 0.00000 0.00007 -0.00017 -0.00010 -0.00006 D79 -2.08804 0.00004 -0.00188 0.00207 0.00020 -2.08784 D80 1.04509 -0.00032 -0.00762 0.00131 -0.00630 1.03879 D81 -0.03038 0.00018 0.00066 0.00244 0.00309 -0.02729 D82 3.10275 -0.00018 -0.00508 0.00168 -0.00341 3.09934 D83 2.08372 0.00023 -0.00274 0.00435 0.00159 2.08532 D84 -1.06633 -0.00013 -0.00848 0.00359 -0.00491 -1.07124 D85 0.05300 -0.00029 -0.00117 -0.00397 -0.00514 0.04785 D86 -3.08079 0.00004 0.00411 -0.00327 0.00085 -3.07994 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.008872 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-1.842786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935621 -0.659459 1.450431 2 6 0 1.048570 -1.293854 0.079892 3 6 0 1.048776 1.293740 0.079211 4 6 0 0.935735 0.660074 1.450085 5 1 0 1.018608 2.372354 0.118597 6 1 0 1.018237 -2.372443 0.119842 7 6 0 2.356421 0.780290 -0.580991 8 1 0 2.426706 1.163536 -1.592626 9 1 0 3.202802 1.158424 -0.023826 10 6 0 2.356294 -0.780940 -0.580589 11 1 0 2.426524 -1.164717 -1.592025 12 1 0 3.202616 -1.158916 -0.023226 13 1 0 0.864953 -1.260817 2.333807 14 1 0 0.865166 1.261904 2.333147 15 6 0 -1.453310 -1.150656 -0.157558 16 6 0 -0.125479 -0.767803 -0.784800 17 6 0 -0.125327 0.767413 -0.785245 18 6 0 -1.453156 1.150899 -0.158382 19 8 0 -2.159364 0.000273 0.135909 20 8 0 -1.876504 2.235517 0.084559 21 8 0 -1.877050 -2.235065 0.085630 22 1 0 -0.072120 -1.189972 -1.779326 23 1 0 -0.071829 1.188983 -1.780018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514461 0.000000 3 C 2.389149 2.587594 0.000000 4 C 1.319534 2.389142 1.514466 0.000000 5 H 3.312486 3.666535 1.079755 2.170629 0.000000 6 H 2.170623 1.079755 3.666535 3.312479 4.744798 7 C 2.866745 2.539550 1.552235 2.481547 2.194045 8 H 3.847966 3.276483 2.170411 3.425575 2.524335 9 H 3.258565 3.265753 2.160731 2.749612 2.502922 10 C 2.481554 1.552242 2.539534 2.866731 3.495930 11 H 3.425582 2.170424 3.276466 3.847954 4.173647 12 H 2.749616 2.160730 3.265738 3.258546 4.154501 13 H 1.070970 2.261623 3.412147 2.115608 4.258015 14 H 2.115606 3.412139 2.261626 1.070970 2.482112 15 C 2.921283 2.517199 3.505932 3.401587 4.312567 16 C 2.476677 1.550101 2.524946 2.856523 3.462030 17 C 2.856540 2.524939 1.550103 2.476706 2.168261 18 C 3.401755 3.506027 2.517244 2.921451 2.770973 19 O 3.426682 3.459587 3.459542 3.426665 3.965675 20 O 4.260815 4.583944 3.073147 3.500767 2.898544 21 O 3.500905 3.073299 4.583990 4.260907 5.441897 22 H 3.424663 2.173345 3.298392 3.855845 4.181144 23 H 3.855839 3.298338 2.173352 3.424689 2.488807 6 7 8 9 10 6 H 0.000000 7 C 3.495945 0.000000 8 H 4.173665 1.084077 0.000000 9 H 4.154514 1.081564 1.750282 0.000000 10 C 2.194056 1.561230 2.193208 2.188080 0.000000 11 H 2.524354 2.193207 2.328253 2.908409 1.084076 12 H 2.502924 2.188074 2.908408 2.317340 1.081564 13 H 2.482105 3.858321 4.871697 4.108126 3.308788 14 H 4.258007 3.308776 4.226084 3.321231 3.858306 15 C 2.770967 4.292073 4.740192 5.198953 3.850808 16 C 2.168256 2.932228 3.300955 3.920063 2.490195 17 C 3.462025 2.490172 2.705855 3.436436 2.932187 18 C 4.312671 3.850821 4.136489 4.657909 4.292105 19 O 3.965752 4.638393 5.037167 5.488138 4.638408 20 O 5.441881 4.525295 4.741277 5.193384 5.240039 21 O 2.898747 5.240137 5.734924 6.110045 4.525432 22 H 2.488766 3.348992 3.437730 4.395664 2.738881 23 H 4.181084 2.738812 2.505681 3.715959 3.348881 11 12 13 14 15 11 H 0.000000 12 H 1.750281 0.000000 13 H 4.226097 3.321243 0.000000 14 H 4.871684 4.108106 2.522720 0.000000 15 C 4.136544 4.657870 3.404905 4.171257 0.000000 16 C 2.705896 3.436449 3.309037 3.850024 1.517610 17 C 3.300903 3.920028 3.850045 3.309073 2.415888 18 C 4.740182 5.199012 4.171452 3.405093 2.301555 19 O 5.037194 5.488158 3.945580 3.945548 1.381765 20 O 5.734856 6.109931 4.979865 3.677068 3.421093 21 O 4.741405 5.193550 3.677233 4.979947 1.189387 22 H 2.505781 3.716012 4.219122 4.878794 2.130578 23 H 3.437588 4.395558 4.878794 4.219171 3.164612 16 17 18 19 20 16 C 0.000000 17 C 1.535216 0.000000 18 C 2.415894 1.517613 0.000000 19 O 2.361003 2.361003 1.381766 0.000000 20 O 3.583546 2.445099 1.189386 2.253655 0.000000 21 O 2.445099 3.583551 3.421109 2.253657 4.470582 22 H 1.081737 2.195993 3.164553 3.072685 4.296957 23 H 2.195985 1.081738 2.130544 3.072720 2.797987 21 22 23 21 O 0.000000 22 H 2.797867 0.000000 23 H 4.296926 2.378955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901003 -0.659795 1.460486 2 6 0 1.039439 -1.293823 0.092117 3 6 0 1.039457 1.293771 0.092113 4 6 0 0.901020 0.659739 1.460486 5 1 0 1.008479 2.372373 0.131212 6 1 0 1.008452 -2.372424 0.131217 7 6 0 2.359179 0.780589 -0.543820 8 1 0 2.448214 1.164104 -1.553875 9 1 0 3.195036 1.158638 0.029069 10 6 0 2.359165 -0.780641 -0.543826 11 1 0 2.448200 -1.164149 -1.553883 12 1 0 3.195018 -1.158702 0.029063 13 1 0 0.813985 -1.261388 2.342241 14 1 0 0.814015 1.261332 2.342241 15 6 0 -1.457610 -1.150744 -0.191727 16 6 0 -0.118387 -0.767631 -0.794097 17 6 0 -0.118345 0.767585 -0.794139 18 6 0 -1.457619 1.150811 -0.191950 19 8 0 -2.169082 0.000057 0.088873 20 8 0 -1.885490 2.235335 0.043368 21 8 0 -1.885711 -2.235248 0.043267 22 1 0 -0.046531 -1.189536 -1.787570 23 1 0 -0.046411 1.189419 -1.787637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928472 0.9168148 0.6756157 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 836.2337178455 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000537 0.000010 Ang= -0.06 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) = -605.721320259 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.000001009 -0.000021515 -0.000064970 2 6 0.000123221 0.000071108 0.000084782 3 6 0.000116337 -0.000066607 0.000089545 4 6 -0.000006875 0.000023447 -0.000066629 5 1 -0.000012074 -0.000002637 -0.000009706 6 1 -0.000010681 0.000002386 -0.000010509 7 6 -0.000044769 0.000002043 -0.000021490 8 1 0.000007254 -0.000023120 0.000008918 9 1 0.000036119 -0.000028490 -0.000004932 10 6 -0.000042932 -0.000005255 -0.000018852 11 1 0.000006152 0.000022448 0.000008665 12 1 0.000036684 0.000028058 -0.000005701 13 1 -0.000006546 0.000003830 0.000009439 14 1 -0.000007113 -0.000003406 0.000008978 15 6 -0.000017196 0.000059414 -0.000133363 16 6 -0.000108211 0.000158781 0.000099138 17 6 -0.000126354 -0.000157661 0.000065783 18 6 0.000034695 -0.000066853 -0.000024489 19 8 0.000036192 0.000001021 0.000070930 20 8 -0.000034781 -0.000080513 -0.000044586 21 8 -0.000014829 0.000085186 -0.000003816 22 1 0.000013231 -0.000061833 -0.000017349 23 1 0.000023483 0.000060166 -0.000019787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158781 RMS 0.000057275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115519 RMS 0.000029803 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.90D-05 DEPred=-1.84D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 3.5069D-01 6.9810D-02 Trust test= 1.03D+00 RLast= 2.33D-02 DXMaxT set to 2.09D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00341 0.00547 0.00873 0.01050 0.01236 Eigenvalues --- 0.01698 0.01968 0.01973 0.02716 0.03080 Eigenvalues --- 0.03693 0.04148 0.04314 0.04416 0.04610 Eigenvalues --- 0.04861 0.04890 0.04962 0.05100 0.05361 Eigenvalues --- 0.05684 0.06568 0.07464 0.07693 0.07824 Eigenvalues --- 0.08152 0.08229 0.08622 0.10085 0.10517 Eigenvalues --- 0.12326 0.15986 0.16002 0.16009 0.18655 Eigenvalues --- 0.20925 0.23997 0.24565 0.24990 0.24997 Eigenvalues --- 0.25744 0.25943 0.26760 0.28024 0.29493 Eigenvalues --- 0.29495 0.30334 0.32234 0.35515 0.35531 Eigenvalues --- 0.35600 0.35644 0.35806 0.35875 0.35991 Eigenvalues --- 0.36123 0.37103 0.37104 0.44574 0.47490 Eigenvalues --- 0.55779 1.10304 1.10320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.33427384D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05408 -0.01682 -0.01203 -0.04442 0.01919 Iteration 1 RMS(Cart)= 0.00058139 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 -0.00007 -0.00002 -0.00022 -0.00024 2.86167 R2 2.49356 -0.00002 -0.00001 -0.00003 -0.00003 2.49353 R3 2.02384 0.00001 0.00000 0.00002 0.00002 2.02386 R4 2.04044 0.00000 -0.00001 0.00001 0.00000 2.04044 R5 2.93331 0.00000 -0.00001 -0.00008 -0.00009 2.93323 R6 2.92927 0.00008 0.00018 0.00014 0.00032 2.92959 R7 2.86193 -0.00007 -0.00002 -0.00024 -0.00026 2.86166 R8 2.04044 0.00000 -0.00001 0.00001 0.00000 2.04044 R9 2.93330 0.00000 -0.00001 -0.00005 -0.00006 2.93324 R10 2.92927 0.00007 0.00018 0.00012 0.00030 2.92957 R11 2.02384 0.00001 0.00000 0.00002 0.00002 2.02386 R12 2.04861 -0.00002 0.00000 -0.00005 -0.00004 2.04856 R13 2.04386 0.00002 0.00000 0.00004 0.00003 2.04389 R14 2.95030 -0.00008 0.00001 -0.00025 -0.00023 2.95006 R15 2.04861 -0.00002 0.00001 -0.00005 -0.00004 2.04856 R16 2.04386 0.00002 0.00000 0.00004 0.00004 2.04389 R17 2.86787 -0.00003 0.00009 -0.00024 -0.00015 2.86771 R18 2.61116 -0.00011 0.00000 -0.00020 -0.00019 2.61096 R19 2.24762 -0.00007 0.00000 -0.00007 -0.00007 2.24754 R20 2.90114 -0.00012 -0.00008 -0.00038 -0.00047 2.90067 R21 2.04419 0.00004 -0.00006 0.00017 0.00011 2.04430 R22 2.86787 -0.00004 0.00009 -0.00025 -0.00016 2.86771 R23 2.04419 0.00004 -0.00006 0.00018 0.00012 2.04431 R24 2.61116 -0.00011 0.00000 -0.00020 -0.00019 2.61096 R25 2.24761 -0.00007 0.00000 -0.00007 -0.00007 2.24755 A1 2.00275 0.00000 -0.00002 0.00000 -0.00002 2.00273 A2 2.11316 0.00001 0.00000 0.00006 0.00006 2.11322 A3 2.16727 -0.00001 0.00001 -0.00005 -0.00004 2.16723 A4 1.96369 0.00000 0.00002 0.00008 0.00010 1.96379 A5 1.88544 0.00002 0.00001 0.00030 0.00031 1.88575 A6 1.88197 0.00000 0.00003 0.00004 0.00007 1.88204 A7 1.94925 0.00000 0.00001 0.00002 0.00003 1.94928 A8 1.91597 -0.00001 -0.00010 -0.00010 -0.00020 1.91577 A9 1.86356 -0.00001 0.00003 -0.00035 -0.00032 1.86323 A10 1.96369 0.00000 0.00002 0.00006 0.00008 1.96377 A11 1.88544 0.00002 0.00001 0.00032 0.00033 1.88577 A12 1.88199 0.00000 0.00004 -0.00008 -0.00005 1.88195 A13 1.94925 0.00000 0.00001 0.00004 0.00006 1.94930 A14 1.91597 -0.00001 -0.00010 -0.00011 -0.00021 1.91576 A15 1.86354 -0.00001 0.00003 -0.00025 -0.00023 1.86330 A16 2.00276 0.00000 -0.00002 -0.00002 -0.00004 2.00272 A17 2.16727 -0.00001 0.00001 -0.00004 -0.00003 2.16724 A18 2.11316 0.00001 0.00000 0.00006 0.00007 2.11322 A19 1.91196 0.00001 0.00001 0.00016 0.00017 1.91213 A20 1.90127 0.00003 -0.00002 0.00027 0.00025 1.90152 A21 1.90774 0.00000 -0.00002 0.00002 0.00000 1.90774 A22 1.88220 0.00000 0.00001 0.00000 0.00001 1.88221 A23 1.93239 -0.00001 0.00000 -0.00016 -0.00016 1.93224 A24 1.92789 -0.00003 0.00002 -0.00029 -0.00027 1.92762 A25 1.90775 -0.00001 -0.00002 -0.00002 -0.00004 1.90771 A26 1.91197 0.00001 0.00001 0.00013 0.00015 1.91211 A27 1.90126 0.00003 -0.00002 0.00031 0.00029 1.90155 A28 1.93239 0.00000 0.00000 -0.00017 -0.00017 1.93223 A29 1.92788 -0.00003 0.00002 -0.00026 -0.00024 1.92764 A30 1.88219 0.00000 0.00001 0.00001 0.00002 1.88221 A31 1.90153 0.00005 0.00002 0.00007 0.00008 1.90161 A32 2.24751 0.00003 -0.00005 0.00019 0.00015 2.24765 A33 2.13407 -0.00008 0.00003 -0.00028 -0.00024 2.13382 A34 1.92465 0.00007 0.00062 0.00008 0.00071 1.92536 A35 1.91713 -0.00001 -0.00003 0.00000 -0.00002 1.91711 A36 1.92096 -0.00003 -0.00035 -0.00024 -0.00058 1.92038 A37 1.82604 -0.00002 0.00000 0.00002 0.00003 1.82607 A38 1.90148 -0.00003 -0.00017 -0.00025 -0.00042 1.90106 A39 1.97143 0.00003 -0.00005 0.00039 0.00035 1.97177 A40 1.91714 0.00000 -0.00003 0.00000 -0.00003 1.91711 A41 1.92470 0.00005 0.00063 -0.00016 0.00048 1.92518 A42 1.92097 -0.00004 -0.00035 -0.00021 -0.00055 1.92041 A43 1.82604 -0.00002 0.00000 0.00000 0.00000 1.82604 A44 1.97141 0.00003 -0.00005 0.00040 0.00036 1.97177 A45 1.90143 -0.00001 -0.00017 -0.00004 -0.00021 1.90123 A46 1.90152 0.00005 0.00002 0.00008 0.00009 1.90161 A47 2.24750 0.00003 -0.00005 0.00021 0.00016 2.24766 A48 2.13406 -0.00008 0.00003 -0.00026 -0.00023 2.13384 A49 1.96841 -0.00005 -0.00002 -0.00008 -0.00010 1.96831 D1 -3.11464 0.00000 0.00007 0.00004 0.00011 -3.11453 D2 1.00879 -0.00001 0.00003 -0.00025 -0.00022 1.00857 D3 -0.99929 -0.00001 -0.00002 -0.00002 -0.00003 -0.99932 D4 0.02934 0.00000 0.00009 -0.00011 -0.00002 0.02932 D5 -2.13042 -0.00001 0.00006 -0.00040 -0.00034 -2.13076 D6 2.14469 -0.00001 0.00000 -0.00016 -0.00016 2.14453 D7 0.00001 0.00000 -0.00001 0.00009 0.00008 0.00009 D8 -3.13912 0.00000 0.00003 -0.00018 -0.00016 -3.13928 D9 3.13913 0.00000 -0.00003 0.00024 0.00021 3.13935 D10 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D11 -0.95144 0.00001 -0.00002 0.00009 0.00007 -0.95137 D12 -3.07161 0.00001 -0.00002 0.00022 0.00020 -3.07140 D13 1.15655 -0.00001 -0.00002 -0.00005 -0.00007 1.15648 D14 -3.11988 0.00000 -0.00007 -0.00023 -0.00030 -3.12018 D15 1.04313 0.00000 -0.00006 -0.00010 -0.00016 1.04297 D16 -1.01189 -0.00002 -0.00007 -0.00037 -0.00044 -1.01233 D17 1.06872 0.00002 0.00003 0.00010 0.00014 1.06885 D18 -1.05145 0.00002 0.00004 0.00023 0.00027 -1.05118 D19 -3.10648 0.00000 0.00003 -0.00003 0.00000 -3.10648 D20 -1.05596 0.00000 -0.00033 -0.00032 -0.00065 -1.05661 D21 0.94769 0.00001 0.00002 -0.00025 -0.00023 0.94746 D22 3.12889 0.00001 -0.00030 0.00009 -0.00021 3.12868 D23 1.08888 -0.00001 -0.00035 -0.00026 -0.00061 1.08827 D24 3.09252 0.00000 0.00000 -0.00019 -0.00018 3.09234 D25 -1.00946 0.00000 -0.00032 0.00015 -0.00017 -1.00963 D26 -3.07844 -0.00002 -0.00038 -0.00051 -0.00088 -3.07932 D27 -1.07480 -0.00001 -0.00002 -0.00043 -0.00046 -1.07526 D28 1.10641 -0.00001 -0.00034 -0.00010 -0.00044 1.10597 D29 3.11462 0.00000 -0.00007 -0.00012 -0.00019 3.11443 D30 -0.02934 0.00000 -0.00010 0.00014 0.00004 -0.02930 D31 -1.00882 0.00001 -0.00003 0.00020 0.00018 -1.00864 D32 2.13040 0.00001 -0.00006 0.00046 0.00041 2.13081 D33 0.99925 0.00001 0.00003 0.00003 0.00005 0.99930 D34 -2.14472 0.00001 0.00000 0.00029 0.00028 -2.14443 D35 3.07161 -0.00001 0.00002 -0.00037 -0.00035 3.07126 D36 -1.15654 0.00001 0.00003 -0.00012 -0.00009 -1.15663 D37 0.95146 -0.00001 0.00003 -0.00029 -0.00026 0.95119 D38 -1.04313 0.00000 0.00007 -0.00004 0.00003 -1.04310 D39 1.01190 0.00002 0.00007 0.00022 0.00029 1.01218 D40 3.11990 0.00000 0.00007 0.00004 0.00011 3.12001 D41 1.05144 -0.00002 -0.00004 -0.00031 -0.00035 1.05109 D42 3.10647 0.00000 -0.00003 -0.00006 -0.00008 3.10638 D43 -1.06872 -0.00002 -0.00003 -0.00023 -0.00026 -1.06898 D44 -0.94759 -0.00001 -0.00001 -0.00030 -0.00032 -0.94790 D45 1.05609 0.00000 0.00034 -0.00040 -0.00006 1.05603 D46 -3.12878 -0.00001 0.00031 -0.00067 -0.00037 -3.12915 D47 -3.09244 0.00000 0.00000 -0.00026 -0.00026 -3.09270 D48 -1.08877 0.00000 0.00036 -0.00036 0.00000 -1.08877 D49 1.00955 0.00000 0.00032 -0.00063 -0.00031 1.00924 D50 1.07489 0.00001 0.00003 -0.00010 -0.00007 1.07482 D51 3.07857 0.00002 0.00039 -0.00019 0.00019 3.07876 D52 -1.10630 0.00001 0.00035 -0.00047 -0.00012 -1.10642 D53 -0.00001 0.00000 0.00000 0.00015 0.00015 0.00014 D54 2.10776 0.00000 -0.00001 0.00020 0.00020 2.10795 D55 -2.09170 -0.00002 0.00002 -0.00006 -0.00004 -2.09174 D56 -2.10776 0.00000 0.00000 0.00004 0.00004 -2.10772 D57 0.00001 0.00000 0.00000 0.00009 0.00009 0.00009 D58 2.08373 -0.00002 0.00002 -0.00017 -0.00015 2.08358 D59 2.09169 0.00002 -0.00003 0.00032 0.00029 2.09199 D60 -2.08373 0.00002 -0.00003 0.00037 0.00034 -2.08338 D61 0.00000 0.00000 0.00000 0.00011 0.00011 0.00011 D62 2.08801 -0.00001 0.00012 -0.00142 -0.00131 2.08670 D63 0.02749 -0.00002 -0.00017 -0.00148 -0.00165 0.02584 D64 -2.08515 -0.00003 -0.00003 -0.00183 -0.00185 -2.08701 D65 -1.03934 0.00001 -0.00002 0.00017 0.00014 -1.03920 D66 -3.09986 0.00000 -0.00031 0.00011 -0.00020 -3.10005 D67 1.07068 -0.00001 -0.00017 -0.00023 -0.00040 1.07028 D68 -0.04793 0.00003 0.00030 0.00183 0.00213 -0.04580 D69 3.08053 0.00001 0.00043 0.00037 0.00080 3.08132 D70 -0.00006 0.00000 -0.00001 0.00037 0.00036 0.00031 D71 -2.06576 -0.00005 -0.00073 0.00055 -0.00018 -2.06594 D72 2.15181 -0.00003 -0.00051 0.00039 -0.00012 2.15168 D73 2.06558 0.00006 0.00072 0.00048 0.00120 2.06678 D74 -0.00012 0.00001 -0.00001 0.00066 0.00065 0.00053 D75 -2.06574 0.00003 0.00021 0.00050 0.00071 -2.06503 D76 -2.15192 0.00003 0.00049 0.00039 0.00089 -2.15103 D77 2.06557 -0.00002 -0.00023 0.00058 0.00034 2.06591 D78 -0.00006 0.00000 -0.00001 0.00041 0.00041 0.00035 D79 -2.08784 -0.00001 -0.00011 0.00043 0.00033 -2.08751 D80 1.03879 0.00001 -0.00001 0.00215 0.00215 1.04095 D81 -0.02729 0.00000 0.00018 0.00035 0.00053 -0.02676 D82 3.09934 0.00002 0.00029 0.00207 0.00236 3.10170 D83 2.08532 0.00001 0.00004 0.00080 0.00085 2.08616 D84 -1.07124 0.00003 0.00015 0.00252 0.00267 -1.06857 D85 0.04785 -0.00002 -0.00031 -0.00138 -0.00169 0.04617 D86 -3.07994 -0.00003 -0.00040 -0.00297 -0.00337 -3.08332 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003027 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-5.888723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935929 -0.659357 1.450811 2 6 0 1.048739 -1.293714 0.080384 3 6 0 1.049101 1.293672 0.079632 4 6 0 0.936180 0.660161 1.450433 5 1 0 1.018873 2.372292 0.118848 6 1 0 1.018198 -2.372303 0.120221 7 6 0 2.356349 0.780137 -0.581220 8 1 0 2.426206 1.163109 -1.592964 9 1 0 3.203223 1.158043 -0.024614 10 6 0 2.356190 -0.780969 -0.580659 11 1 0 2.426062 -1.164674 -1.592123 12 1 0 3.202920 -1.158671 -0.023694 13 1 0 0.865122 -1.260656 2.334226 14 1 0 0.865574 1.261999 2.333497 15 6 0 -1.453713 -1.150622 -0.158474 16 6 0 -0.125418 -0.767584 -0.784420 17 6 0 -0.125354 0.767386 -0.784650 18 6 0 -1.453291 1.150685 -0.158105 19 8 0 -2.159256 0.000114 0.136499 20 8 0 -1.877819 2.235221 0.082957 21 8 0 -1.877791 -2.235006 0.084055 22 1 0 -0.071444 -1.189977 -1.778883 23 1 0 -0.071694 1.189478 -1.779261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514333 0.000000 3 C 2.388988 2.587387 0.000000 4 C 1.319518 2.389003 1.514326 0.000000 5 H 3.312386 3.666330 1.079755 2.170565 0.000000 6 H 2.170581 1.079756 3.666330 3.312405 4.744595 7 C 2.866860 2.539375 1.552205 2.481711 2.194059 8 H 3.847970 3.276201 2.170493 3.425697 2.524482 9 H 3.258902 3.265569 2.160904 2.750116 2.503271 10 C 2.481692 1.552196 2.539409 2.866813 3.495823 11 H 3.425681 2.170472 3.276317 3.847977 4.173456 12 H 2.750041 2.160917 3.265517 3.258728 4.154284 13 H 1.070980 2.261551 3.411984 2.115579 4.257916 14 H 2.115584 3.411999 2.261547 1.070979 2.482121 15 C 2.922590 2.517896 3.506472 3.402809 4.312947 16 C 2.476778 1.550272 2.524848 2.856574 3.461808 17 C 2.856431 2.524859 1.550260 2.476681 2.168246 18 C 3.401946 3.506012 2.517723 2.921914 2.771394 19 O 3.426732 3.459534 3.459781 3.426924 3.965860 20 O 4.262251 4.584554 3.074636 3.502769 2.900155 21 O 3.502529 3.074186 4.584570 4.262324 5.442340 22 H 3.424512 2.173119 3.298214 3.855749 4.180902 23 H 3.855756 3.298468 2.173136 3.424458 2.488213 6 7 8 9 10 6 H 0.000000 7 C 3.495790 0.000000 8 H 4.173324 1.084054 0.000000 9 H 4.154354 1.081582 1.750287 0.000000 10 C 2.194037 1.561106 2.192967 2.187788 0.000000 11 H 2.524396 2.192960 2.327784 2.907934 1.084054 12 H 2.503322 2.187806 2.908016 2.316714 1.081583 13 H 2.482138 3.858552 4.871801 4.108643 3.309069 14 H 4.257938 3.309106 4.226399 3.322063 3.858492 15 C 2.771375 4.292216 4.739714 5.199511 3.851006 16 C 2.168261 2.931876 3.300319 3.919847 2.489995 17 C 3.461813 2.490060 2.705629 3.436524 2.932077 18 C 4.312443 3.850934 4.136360 4.658433 4.292084 19 O 3.965456 4.638345 5.036870 5.488437 4.638282 20 O 5.442203 4.526210 4.741599 5.195082 5.240669 21 O 2.899467 5.240383 5.734455 6.110752 4.525777 22 H 2.488335 3.348123 3.436545 4.394782 2.737962 23 H 4.181170 2.738294 2.504976 3.715489 3.348720 11 12 13 14 15 11 H 0.000000 12 H 1.750290 0.000000 13 H 4.226342 3.321971 0.000000 14 H 4.871793 4.108428 2.522655 0.000000 15 C 4.136207 4.658590 3.406268 4.172500 0.000000 16 C 2.705571 3.436493 3.309115 3.850024 1.517529 17 C 3.300696 3.919969 3.849855 3.308991 2.415654 18 C 4.739903 5.199182 4.171489 3.405526 2.301307 19 O 5.036865 5.488294 3.945429 3.945726 1.381663 20 O 5.734856 6.110956 4.981273 3.679442 3.420831 21 O 4.741132 5.194586 3.679157 4.981474 1.189349 22 H 2.504607 3.715256 4.218983 4.878715 2.130244 23 H 3.437417 4.395329 4.878684 4.218828 3.164332 16 17 18 19 20 16 C 0.000000 17 C 1.534970 0.000000 18 C 2.415631 1.517528 0.000000 19 O 2.360922 2.360927 1.381663 0.000000 20 O 3.583307 2.445079 1.189350 2.253392 0.000000 21 O 2.445074 3.583300 3.420781 2.253383 4.470226 22 H 1.081797 2.196059 3.164668 3.073103 4.296675 23 H 2.196062 1.081801 2.130367 3.072888 2.797056 21 22 23 21 O 0.000000 22 H 2.797412 0.000000 23 H 4.296629 2.379455 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901844 -0.659535 1.460773 2 6 0 1.039753 -1.293639 0.092527 3 6 0 1.039899 1.293748 0.092238 4 6 0 0.901985 0.659983 1.460633 5 1 0 1.008863 2.372358 0.131085 6 1 0 1.008584 -2.372237 0.131609 7 6 0 2.359059 0.780442 -0.544689 8 1 0 2.447372 1.163601 -1.554918 9 1 0 3.195579 1.158322 0.027378 10 6 0 2.359028 -0.780664 -0.544405 11 1 0 2.447420 -1.164183 -1.554490 12 1 0 3.195465 -1.158393 0.027884 13 1 0 0.814947 -1.260997 2.342640 14 1 0 0.815188 1.261658 2.342364 15 6 0 -1.457926 -1.150718 -0.192029 16 6 0 -0.118439 -0.767455 -0.793512 17 6 0 -0.118508 0.767515 -0.793470 18 6 0 -1.457714 1.150589 -0.191247 19 8 0 -2.168847 -0.000095 0.090195 20 8 0 -1.886676 2.235045 0.042203 21 8 0 -1.886271 -2.235181 0.042514 22 1 0 -0.046251 -1.189667 -1.786896 23 1 0 -0.046705 1.189788 -1.786859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929644 0.9165439 0.6755239 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 836.2205284458 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000085 -0.000021 Ang= 0.01 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) = -605.721320650 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000009866 -0.000026511 -0.000017317 2 6 -0.000003197 -0.000006581 0.000027437 3 6 0.000027248 -0.000009798 0.000015409 4 6 0.000004726 0.000022555 -0.000016945 5 1 0.000004609 0.000001443 -0.000001464 6 1 0.000000988 -0.000000111 0.000000941 7 6 0.000005227 0.000017508 0.000012041 8 1 -0.000007981 0.000011870 0.000007330 9 1 0.000005216 0.000005591 -0.000003326 10 6 -0.000005080 -0.000007625 0.000003366 11 1 -0.000005801 -0.000011600 0.000007684 12 1 0.000001726 -0.000004389 -0.000000430 13 1 -0.000004069 0.000002985 0.000000275 14 1 -0.000001416 -0.000003540 0.000002182 15 6 0.000107070 0.000026245 0.000198139 16 6 -0.000072285 0.000006866 -0.000079334 17 6 -0.000014208 -0.000011880 0.000040946 18 6 -0.000075205 -0.000006512 -0.000189668 19 8 0.000026571 -0.000001838 0.000010524 20 8 0.000024803 0.000025447 0.000065841 21 8 -0.000044452 -0.000039328 -0.000078821 22 1 0.000023809 0.000002930 -0.000008602 23 1 -0.000008162 0.000006274 0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198139 RMS 0.000043174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050511 RMS 0.000013551 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.91D-07 DEPred=-5.89D-07 R= 6.64D-01 Trust test= 6.64D-01 RLast= 7.60D-03 DXMaxT set to 2.09D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00347 0.00550 0.00663 0.01231 0.01505 Eigenvalues --- 0.01699 0.01968 0.01973 0.02652 0.03214 Eigenvalues --- 0.03716 0.04172 0.04317 0.04408 0.04688 Eigenvalues --- 0.04851 0.04931 0.04981 0.05106 0.05361 Eigenvalues --- 0.05691 0.06516 0.07475 0.07692 0.07937 Eigenvalues --- 0.08017 0.08298 0.08922 0.10279 0.10528 Eigenvalues --- 0.12234 0.15998 0.16008 0.16028 0.18707 Eigenvalues --- 0.21146 0.24020 0.24381 0.24996 0.25007 Eigenvalues --- 0.25743 0.26073 0.26450 0.28028 0.29494 Eigenvalues --- 0.29580 0.30079 0.32658 0.35515 0.35522 Eigenvalues --- 0.35565 0.35651 0.35806 0.35877 0.35991 Eigenvalues --- 0.36167 0.37102 0.37104 0.44317 0.47490 Eigenvalues --- 0.56034 1.10303 1.10815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.41048314D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65511 0.53163 -0.10460 -0.03624 -0.04591 Iteration 1 RMS(Cart)= 0.00044500 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00002 0.00005 -0.00024 -0.00019 2.86149 R2 2.49353 0.00002 0.00004 -0.00004 0.00000 2.49353 R3 2.02386 0.00000 -0.00001 0.00002 0.00001 2.02387 R4 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R5 2.93323 -0.00001 -0.00006 0.00000 -0.00006 2.93317 R6 2.92959 0.00001 0.00014 0.00012 0.00025 2.92984 R7 2.86166 -0.00001 0.00006 -0.00023 -0.00017 2.86149 R8 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R9 2.93324 -0.00001 -0.00007 -0.00001 -0.00008 2.93316 R10 2.92957 0.00004 0.00015 0.00014 0.00029 2.92986 R11 2.02386 0.00000 -0.00001 0.00002 0.00001 2.02387 R12 2.04856 0.00000 0.00003 -0.00006 -0.00003 2.04854 R13 2.04389 0.00000 -0.00003 0.00006 0.00002 2.04392 R14 2.95006 0.00003 0.00020 -0.00025 -0.00005 2.95001 R15 2.04856 0.00000 0.00003 -0.00005 -0.00003 2.04854 R16 2.04389 0.00000 -0.00004 0.00006 0.00002 2.04392 R17 2.86771 -0.00002 0.00013 -0.00023 -0.00010 2.86761 R18 2.61096 0.00000 0.00011 -0.00020 -0.00009 2.61087 R19 2.24754 0.00004 0.00002 -0.00004 -0.00002 2.24752 R20 2.90067 0.00000 0.00000 -0.00028 -0.00028 2.90039 R21 2.04430 0.00001 -0.00013 0.00019 0.00006 2.04436 R22 2.86771 -0.00001 0.00013 -0.00023 -0.00010 2.86762 R23 2.04431 0.00000 -0.00013 0.00018 0.00005 2.04435 R24 2.61096 0.00000 0.00011 -0.00020 -0.00009 2.61087 R25 2.24755 0.00003 0.00002 -0.00004 -0.00002 2.24752 A1 2.00273 0.00000 0.00005 -0.00006 -0.00002 2.00272 A2 2.11322 0.00000 -0.00006 0.00011 0.00004 2.11326 A3 2.16723 0.00000 0.00001 -0.00004 -0.00003 2.16720 A4 1.96379 0.00000 0.00010 -0.00004 0.00006 1.96385 A5 1.88575 0.00000 -0.00006 0.00024 0.00018 1.88593 A6 1.88204 0.00000 0.00000 -0.00006 -0.00007 1.88197 A7 1.94928 0.00000 0.00010 -0.00006 0.00004 1.94933 A8 1.91577 0.00000 -0.00006 -0.00007 -0.00013 1.91563 A9 1.86323 0.00000 -0.00009 0.00000 -0.00009 1.86314 A10 1.96377 0.00000 0.00011 -0.00002 0.00008 1.96386 A11 1.88577 0.00000 -0.00007 0.00023 0.00015 1.88593 A12 1.88195 0.00000 0.00005 0.00004 0.00009 1.88204 A13 1.94930 0.00000 0.00009 -0.00008 0.00001 1.94932 A14 1.91576 0.00000 -0.00006 -0.00006 -0.00012 1.91564 A15 1.86330 0.00001 -0.00013 -0.00010 -0.00023 1.86308 A16 2.00272 0.00000 0.00006 -0.00005 0.00001 2.00273 A17 2.16724 -0.00001 0.00001 -0.00005 -0.00004 2.16720 A18 2.11322 0.00000 -0.00006 0.00010 0.00004 2.11326 A19 1.91213 -0.00001 -0.00001 0.00001 0.00000 1.91213 A20 1.90152 0.00001 -0.00027 0.00044 0.00017 1.90169 A21 1.90774 -0.00001 0.00003 -0.00007 -0.00004 1.90770 A22 1.88221 0.00000 0.00001 -0.00002 0.00000 1.88220 A23 1.93224 0.00001 0.00007 -0.00011 -0.00004 1.93219 A24 1.92762 0.00000 0.00016 -0.00024 -0.00008 1.92754 A25 1.90771 0.00000 0.00005 -0.00003 0.00001 1.90772 A26 1.91211 -0.00001 0.00000 0.00003 0.00003 1.91215 A27 1.90155 0.00000 -0.00028 0.00039 0.00011 1.90166 A28 1.93223 0.00001 0.00007 -0.00008 -0.00002 1.93221 A29 1.92764 0.00000 0.00015 -0.00028 -0.00013 1.92751 A30 1.88221 0.00000 0.00001 -0.00002 -0.00001 1.88220 A31 1.90161 -0.00001 -0.00013 0.00015 0.00001 1.90162 A32 2.24765 0.00000 -0.00008 0.00016 0.00008 2.24773 A33 2.13382 0.00002 0.00023 -0.00028 -0.00006 2.13376 A34 1.92536 -0.00003 -0.00012 0.00014 0.00001 1.92537 A35 1.91711 0.00001 0.00005 -0.00006 -0.00002 1.91709 A36 1.92038 0.00000 -0.00015 -0.00016 -0.00031 1.92007 A37 1.82607 0.00001 0.00005 -0.00004 0.00001 1.82608 A38 1.90106 0.00002 0.00005 0.00001 0.00006 1.90112 A39 1.97177 -0.00001 0.00013 0.00013 0.00026 1.97203 A40 1.91711 -0.00001 0.00005 -0.00006 -0.00001 1.91710 A41 1.92518 0.00001 -0.00003 0.00041 0.00037 1.92555 A42 1.92041 0.00001 -0.00016 -0.00021 -0.00038 1.92004 A43 1.82604 0.00000 0.00007 -0.00001 0.00005 1.82610 A44 1.97177 0.00000 0.00012 0.00014 0.00026 1.97203 A45 1.90123 -0.00001 -0.00003 -0.00023 -0.00026 1.90096 A46 1.90161 -0.00001 -0.00014 0.00014 0.00000 1.90161 A47 2.24766 0.00000 -0.00008 0.00015 0.00006 2.24772 A48 2.13384 0.00001 0.00022 -0.00031 -0.00009 2.13375 A49 1.96831 0.00001 0.00016 -0.00016 0.00000 1.96831 D1 -3.11453 0.00000 0.00012 0.00011 0.00023 -3.11430 D2 1.00857 0.00000 -0.00003 0.00004 0.00001 1.00858 D3 -0.99932 0.00000 0.00010 -0.00005 0.00005 -0.99927 D4 0.02932 0.00000 0.00024 -0.00031 -0.00007 0.02925 D5 -2.13076 0.00000 0.00008 -0.00038 -0.00029 -2.13105 D6 2.14453 0.00000 0.00022 -0.00046 -0.00024 2.14428 D7 0.00009 0.00000 -0.00002 -0.00022 -0.00024 -0.00015 D8 -3.13928 0.00000 0.00013 -0.00035 -0.00022 -3.13951 D9 3.13935 0.00000 -0.00014 0.00021 0.00007 3.13941 D10 -0.00003 0.00000 0.00001 0.00008 0.00008 0.00005 D11 -0.95137 0.00000 0.00009 0.00019 0.00028 -0.95109 D12 -3.07140 0.00000 -0.00003 0.00029 0.00027 -3.07114 D13 1.15648 0.00000 0.00013 0.00007 0.00020 1.15668 D14 -3.12018 0.00000 -0.00006 0.00012 0.00005 -3.12013 D15 1.04297 0.00000 -0.00018 0.00022 0.00004 1.04301 D16 -1.01233 0.00000 -0.00002 0.00000 -0.00003 -1.01236 D17 1.06885 0.00000 0.00001 0.00024 0.00025 1.06910 D18 -1.05118 -0.00001 -0.00010 0.00034 0.00023 -1.05094 D19 -3.10648 0.00000 0.00005 0.00011 0.00016 -3.10631 D20 -1.05661 0.00000 -0.00002 0.00045 0.00043 -1.05618 D21 0.94746 0.00000 0.00000 0.00043 0.00044 0.94789 D22 3.12868 -0.00001 0.00009 0.00045 0.00054 3.12922 D23 1.08827 0.00000 0.00006 0.00031 0.00037 1.08864 D24 3.09234 0.00000 0.00008 0.00030 0.00038 3.09272 D25 -1.00963 -0.00001 0.00017 0.00032 0.00049 -1.00914 D26 -3.07932 0.00000 0.00010 0.00020 0.00030 -3.07903 D27 -1.07526 0.00000 0.00012 0.00019 0.00031 -1.07495 D28 1.10597 0.00000 0.00021 0.00020 0.00041 1.10638 D29 3.11443 0.00000 -0.00010 0.00014 0.00003 3.11447 D30 -0.02930 0.00000 -0.00025 0.00027 0.00002 -0.02928 D31 -1.00864 0.00000 0.00003 0.00018 0.00021 -1.00843 D32 2.13081 0.00000 -0.00011 0.00031 0.00020 2.13101 D33 0.99930 0.00000 -0.00013 0.00020 0.00007 0.99938 D34 -2.14443 0.00000 -0.00027 0.00033 0.00006 -2.14437 D35 3.07126 0.00000 0.00009 -0.00008 0.00001 3.07127 D36 -1.15663 0.00000 -0.00005 0.00016 0.00011 -1.15653 D37 0.95119 0.00000 0.00000 0.00009 0.00009 0.95128 D38 -1.04310 0.00000 0.00024 -0.00001 0.00023 -1.04287 D39 1.01218 0.00000 0.00009 0.00024 0.00033 1.01251 D40 3.12001 0.00000 0.00014 0.00017 0.00031 3.12032 D41 1.05109 0.00000 0.00014 -0.00019 -0.00006 1.05104 D42 3.10638 0.00000 -0.00001 0.00005 0.00004 3.10642 D43 -1.06898 0.00000 0.00004 -0.00002 0.00002 -1.06896 D44 -0.94790 0.00000 0.00023 0.00020 0.00042 -0.94748 D45 1.05603 0.00000 0.00032 0.00038 0.00070 1.05673 D46 -3.12915 0.00000 0.00015 0.00021 0.00036 -3.12878 D47 -3.09270 0.00000 0.00010 0.00024 0.00034 -3.09236 D48 -1.08877 0.00000 0.00019 0.00042 0.00061 -1.08816 D49 1.00924 0.00000 0.00003 0.00025 0.00028 1.00952 D50 1.07482 0.00000 0.00010 0.00043 0.00053 1.07536 D51 3.07876 0.00000 0.00019 0.00061 0.00081 3.07956 D52 -1.10642 0.00000 0.00003 0.00045 0.00047 -1.10595 D53 0.00014 0.00000 -0.00006 -0.00023 -0.00029 -0.00015 D54 2.10795 -0.00001 0.00001 -0.00026 -0.00025 2.10771 D55 -2.09174 0.00000 0.00017 -0.00052 -0.00035 -2.09209 D56 -2.10772 0.00001 -0.00011 -0.00012 -0.00024 -2.10796 D57 0.00009 0.00000 -0.00004 -0.00015 -0.00019 -0.00010 D58 2.08358 0.00001 0.00011 -0.00041 -0.00030 2.08329 D59 2.09199 0.00000 -0.00028 0.00012 -0.00015 2.09183 D60 -2.08338 0.00000 -0.00020 0.00009 -0.00011 -2.08349 D61 0.00011 0.00000 -0.00005 -0.00016 -0.00022 -0.00011 D62 2.08670 0.00003 0.00021 -0.00018 0.00003 2.08673 D63 0.02584 0.00003 0.00019 -0.00015 0.00004 0.02589 D64 -2.08701 0.00002 -0.00002 -0.00028 -0.00030 -2.08731 D65 -1.03920 -0.00004 -0.00035 -0.00218 -0.00252 -1.04172 D66 -3.10005 -0.00004 -0.00037 -0.00215 -0.00252 -3.10257 D67 1.07028 -0.00004 -0.00058 -0.00228 -0.00286 1.06743 D68 -0.04580 -0.00001 -0.00002 0.00116 0.00114 -0.04466 D69 3.08132 0.00005 0.00049 0.00301 0.00350 3.08482 D70 0.00031 0.00001 -0.00015 -0.00045 -0.00060 -0.00030 D71 -2.06594 -0.00001 -0.00018 -0.00089 -0.00106 -2.06700 D72 2.15168 0.00001 -0.00024 -0.00067 -0.00091 2.15077 D73 2.06678 -0.00002 -0.00024 -0.00034 -0.00059 2.06619 D74 0.00053 -0.00003 -0.00027 -0.00078 -0.00105 -0.00052 D75 -2.06503 -0.00002 -0.00033 -0.00057 -0.00090 -2.06593 D76 -2.15103 0.00001 -0.00008 -0.00029 -0.00038 -2.15140 D77 2.06591 -0.00001 -0.00011 -0.00073 -0.00084 2.06507 D78 0.00035 0.00001 -0.00017 -0.00052 -0.00069 -0.00034 D79 -2.08751 0.00004 0.00020 0.00136 0.00156 -2.08595 D80 1.04095 -0.00002 -0.00055 -0.00040 -0.00095 1.04000 D81 -0.02676 0.00003 0.00027 0.00148 0.00176 -0.02500 D82 3.10170 -0.00003 -0.00048 -0.00028 -0.00075 3.10095 D83 2.08616 0.00003 0.00044 0.00152 0.00196 2.08812 D84 -1.06857 -0.00003 -0.00031 -0.00024 -0.00055 -1.06912 D85 0.04617 -0.00002 -0.00016 -0.00170 -0.00186 0.04431 D86 -3.08332 0.00004 0.00053 -0.00008 0.00045 -3.08287 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-4.853763D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936252 -0.659511 1.450938 2 6 0 1.048996 -1.293728 0.080551 3 6 0 1.049096 1.293567 0.079928 4 6 0 0.936201 0.660007 1.450611 5 1 0 1.018658 2.372183 0.119103 6 1 0 1.018487 -2.372322 0.120252 7 6 0 2.356280 0.780264 -0.581127 8 1 0 2.425988 1.163386 -1.592809 9 1 0 3.203303 1.158006 -0.024612 10 6 0 2.356155 -0.780815 -0.580867 11 1 0 2.425699 -1.164303 -1.592421 12 1 0 3.203185 -1.158482 -0.024313 13 1 0 0.865440 -1.260837 2.334339 14 1 0 0.865389 1.261761 2.333721 15 6 0 -1.453586 -1.150432 -0.157643 16 6 0 -0.125502 -0.767661 -0.784069 17 6 0 -0.125293 0.767160 -0.784647 18 6 0 -1.453592 1.150793 -0.159197 19 8 0 -2.158947 0.000378 0.137244 20 8 0 -1.877905 2.235383 0.081937 21 8 0 -1.878727 -2.234770 0.083175 22 1 0 -0.071672 -1.190554 -1.778361 23 1 0 -0.071013 1.189291 -1.779235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514233 0.000000 3 C 2.388916 2.587295 0.000000 4 C 1.319518 2.388905 1.514238 0.000000 5 H 3.312363 3.666239 1.079756 2.170544 0.000000 6 H 2.170532 1.079756 3.666239 3.312348 4.744506 7 C 2.866831 2.539341 1.552161 2.481742 2.194028 8 H 3.847943 3.276225 2.170444 3.425677 2.524363 9 H 3.258856 3.265440 2.160999 2.750280 2.503508 10 C 2.481748 1.552166 2.539314 2.866905 3.495748 11 H 3.425683 2.170461 3.276113 3.847955 4.173226 12 H 2.750331 2.160976 3.265504 3.259068 4.154314 13 H 1.070983 2.261490 3.411903 2.115568 4.257885 14 H 2.115565 3.411893 2.261492 1.070984 2.482149 15 C 2.922304 2.517973 3.506136 3.402242 4.312471 16 C 2.476746 1.550406 2.524842 2.856439 3.461711 17 C 2.856590 2.524832 1.550414 2.476818 2.168292 18 C 3.403100 3.506580 2.518136 2.922920 2.771510 19 O 3.426587 3.459598 3.459359 3.426366 3.965220 20 O 4.263104 4.584907 3.074793 3.503465 2.900030 21 O 3.503758 3.075244 4.584901 4.263031 5.442440 22 H 3.424367 2.173038 3.298517 3.855729 4.181183 23 H 3.855732 3.298273 2.173017 3.424401 2.488032 6 7 8 9 10 6 H 0.000000 7 C 3.495772 0.000000 8 H 4.173353 1.084040 0.000000 9 H 4.154230 1.081594 1.750282 0.000000 10 C 2.194041 1.561080 2.192903 2.187718 0.000000 11 H 2.524442 2.192916 2.327690 2.907889 1.084040 12 H 2.503440 2.187699 2.907798 2.316489 1.081593 13 H 2.482137 3.858580 4.871823 4.108657 3.309242 14 H 4.257869 3.309220 4.226439 3.322401 3.858669 15 C 2.771531 4.292087 4.739679 5.199347 3.850956 16 C 2.168282 2.931978 3.300470 3.919937 2.489997 17 C 3.461708 2.489939 2.705394 3.436563 2.931781 18 C 4.312957 3.851031 4.136006 4.658845 4.292212 19 O 3.965612 4.638055 5.036597 5.488172 4.638113 20 O 5.442564 4.526074 4.741039 5.195264 5.240613 21 O 2.900714 5.240898 5.734715 6.111430 4.526495 22 H 2.487922 3.348499 3.437117 4.395092 2.737923 23 H 4.180926 2.737611 2.504085 3.714946 3.347917 11 12 13 14 15 11 H 0.000000 12 H 1.750281 0.000000 13 H 4.226485 3.322464 0.000000 14 H 4.871853 4.108917 2.522599 0.000000 15 C 4.136138 4.658686 3.405884 4.171717 0.000000 16 C 2.705436 3.436586 3.309027 3.849810 1.517476 17 C 3.300092 3.919818 3.849987 3.309124 2.415504 18 C 4.739483 5.199665 4.172720 3.406557 2.301226 19 O 5.036587 5.488307 3.945226 3.944896 1.381614 20 O 5.734313 6.111226 4.982250 3.680236 3.420700 21 O 4.741477 5.195746 3.680589 4.982054 1.189338 22 H 2.504421 3.715158 4.218699 4.878643 2.130264 23 H 3.436259 4.394560 4.878685 4.218828 3.164707 16 17 18 19 20 16 C 0.000000 17 C 1.534821 0.000000 18 C 2.415523 1.517478 0.000000 19 O 2.360848 2.360844 1.381614 0.000000 20 O 3.583176 2.445055 1.189337 2.253284 0.000000 21 O 2.445060 3.583187 3.420748 2.253294 4.470153 22 H 1.081829 2.196130 3.164380 3.073204 4.296537 23 H 2.196129 1.081825 2.130147 3.073414 2.796986 21 22 23 21 O 0.000000 22 H 2.796632 0.000000 23 H 4.296579 2.379845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902390 -0.659962 1.460732 2 6 0 1.040067 -1.293699 0.092403 3 6 0 1.039924 1.293596 0.092663 4 6 0 0.902215 0.659557 1.460854 5 1 0 1.008675 2.372196 0.131646 6 1 0 1.008948 -2.372310 0.131177 7 6 0 2.358949 0.780639 -0.544716 8 1 0 2.446984 1.164114 -1.554834 9 1 0 3.195688 1.158269 0.027220 10 6 0 2.358973 -0.780440 -0.544990 11 1 0 2.446915 -1.163576 -1.555245 12 1 0 3.195792 -1.158220 0.026728 13 1 0 0.815603 -1.261597 2.342497 14 1 0 0.815317 1.261002 2.342737 15 6 0 -1.457790 -1.150552 -0.191155 16 6 0 -0.118585 -0.767444 -0.793227 17 6 0 -0.118516 0.767377 -0.793278 18 6 0 -1.457993 1.150673 -0.191926 19 8 0 -2.168503 0.000093 0.091264 20 8 0 -1.886723 2.235142 0.041831 21 8 0 -1.887128 -2.235011 0.041532 22 1 0 -0.046664 -1.189992 -1.786521 23 1 0 -0.046222 1.189853 -1.786572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929877 0.9164457 0.6754895 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 836.2165534387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000038 0.000019 Ang= -0.01 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) = -605.721320585 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000002140 -0.000009543 0.000018232 2 6 -0.000039011 -0.000015640 -0.000032776 3 6 -0.000072222 0.000031307 -0.000020664 4 6 0.000016820 0.000012630 0.000019209 5 1 0.000008247 0.000001124 0.000006071 6 1 0.000011155 -0.000002462 0.000004191 7 6 0.000019941 0.000002068 0.000011805 8 1 -0.000007565 0.000020932 0.000001477 9 1 -0.000015290 0.000015802 0.000002238 10 6 0.000031249 -0.000011490 0.000021130 11 1 -0.000009097 -0.000020302 0.000001063 12 1 -0.000010945 -0.000016873 -0.000001275 13 1 0.000002380 0.000002527 -0.000001509 14 1 -0.000000669 -0.000002389 -0.000003293 15 6 -0.000064430 -0.000010432 -0.000140371 16 6 0.000045013 -0.000085375 0.000003235 17 6 -0.000013966 0.000090122 -0.000117438 18 6 0.000113951 -0.000008100 0.000238736 19 8 -0.000005308 0.000001933 -0.000025748 20 8 -0.000037395 0.000078475 -0.000067196 21 8 0.000030526 -0.000064793 0.000074436 22 1 -0.000015868 0.000028469 0.000010550 23 1 0.000014624 -0.000037989 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238736 RMS 0.000049151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071281 RMS 0.000020102 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 6.43D-08 DEPred=-4.85D-07 R=-1.32D-01 Trust test=-1.32D-01 RLast= 7.87D-03 DXMaxT set to 1.04D-01 ITU= -1 0 1 1 -1 1 0 Eigenvalues --- 0.00353 0.00554 0.00702 0.01233 0.01694 Eigenvalues --- 0.01967 0.01973 0.02076 0.02545 0.03428 Eigenvalues --- 0.03792 0.04314 0.04378 0.04488 0.04774 Eigenvalues --- 0.04892 0.04951 0.05100 0.05322 0.05358 Eigenvalues --- 0.05865 0.06354 0.07599 0.07699 0.07844 Eigenvalues --- 0.08226 0.08448 0.08821 0.10409 0.10544 Eigenvalues --- 0.12172 0.15999 0.16001 0.16071 0.18811 Eigenvalues --- 0.21051 0.24086 0.24266 0.24998 0.25021 Eigenvalues --- 0.25745 0.25948 0.26820 0.28032 0.29494 Eigenvalues --- 0.29572 0.30169 0.33112 0.35515 0.35533 Eigenvalues --- 0.35654 0.35662 0.35806 0.35893 0.35991 Eigenvalues --- 0.36266 0.37103 0.37108 0.45068 0.47490 Eigenvalues --- 0.56268 1.10311 1.11793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.68898988D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.43767 0.43608 0.12034 0.00789 -0.00199 Iteration 1 RMS(Cart)= 0.00028616 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86149 0.00002 0.00014 -0.00005 0.00009 2.86157 R2 2.49353 0.00002 0.00000 0.00002 0.00002 2.49355 R3 2.02387 0.00000 -0.00001 0.00000 -0.00001 2.02386 R4 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R5 2.93317 0.00000 0.00005 -0.00003 0.00002 2.93319 R6 2.92984 -0.00001 -0.00017 0.00010 -0.00008 2.92976 R7 2.86149 0.00002 0.00013 -0.00005 0.00008 2.86157 R8 2.04044 0.00000 0.00000 0.00000 0.00000 2.04044 R9 2.93316 0.00000 0.00006 -0.00003 0.00003 2.93319 R10 2.92986 -0.00003 -0.00019 0.00010 -0.00009 2.92977 R11 2.02387 0.00000 -0.00001 0.00000 -0.00001 2.02386 R12 2.04854 0.00001 0.00002 0.00000 0.00002 2.04855 R13 2.04392 -0.00001 -0.00002 0.00001 -0.00001 2.04391 R14 2.95001 0.00006 0.00006 0.00009 0.00014 2.95016 R15 2.04854 0.00001 0.00002 0.00000 0.00002 2.04855 R16 2.04392 0.00000 -0.00002 0.00001 -0.00001 2.04391 R17 2.86761 0.00000 0.00008 -0.00004 0.00005 2.86766 R18 2.61087 0.00005 0.00008 0.00001 0.00009 2.61096 R19 2.24752 0.00006 0.00002 0.00003 0.00005 2.24757 R20 2.90039 0.00006 0.00020 0.00001 0.00021 2.90060 R21 2.04436 -0.00002 -0.00005 0.00000 -0.00005 2.04431 R22 2.86762 0.00000 0.00008 -0.00004 0.00005 2.86766 R23 2.04435 -0.00001 -0.00004 0.00000 -0.00005 2.04431 R24 2.61087 0.00005 0.00008 0.00001 0.00009 2.61096 R25 2.24752 0.00007 0.00002 0.00003 0.00005 2.24757 A1 2.00272 0.00001 0.00001 0.00001 0.00002 2.00273 A2 2.11326 0.00000 -0.00003 0.00002 -0.00001 2.11325 A3 2.16720 0.00000 0.00002 -0.00002 0.00000 2.16720 A4 1.96385 0.00000 -0.00005 0.00001 -0.00004 1.96380 A5 1.88593 -0.00001 -0.00014 -0.00001 -0.00015 1.88578 A6 1.88197 -0.00001 0.00003 0.00000 0.00003 1.88200 A7 1.94933 0.00000 -0.00003 -0.00002 -0.00005 1.94928 A8 1.91563 0.00000 0.00010 0.00000 0.00010 1.91573 A9 1.86314 0.00002 0.00010 0.00002 0.00012 1.86327 A10 1.96386 0.00000 -0.00006 0.00001 -0.00005 1.96380 A11 1.88593 -0.00001 -0.00013 -0.00001 -0.00015 1.88578 A12 1.88204 0.00000 -0.00005 0.00001 -0.00004 1.88200 A13 1.94932 0.00000 -0.00001 -0.00002 -0.00003 1.94928 A14 1.91564 0.00001 0.00009 0.00000 0.00009 1.91573 A15 1.86308 0.00001 0.00017 0.00002 0.00019 1.86327 A16 2.00273 0.00000 0.00000 0.00001 0.00001 2.00273 A17 2.16720 0.00000 0.00003 -0.00003 0.00000 2.16720 A18 2.11326 0.00000 -0.00003 0.00002 -0.00001 2.11325 A19 1.91213 -0.00001 -0.00002 -0.00009 -0.00012 1.91201 A20 1.90169 -0.00001 -0.00012 0.00000 -0.00012 1.90157 A21 1.90770 0.00001 0.00002 -0.00001 0.00001 1.90771 A22 1.88220 0.00000 0.00000 -0.00002 -0.00002 1.88218 A23 1.93219 0.00001 0.00004 0.00009 0.00013 1.93232 A24 1.92754 0.00001 0.00008 0.00004 0.00012 1.92765 A25 1.90772 0.00000 -0.00001 -0.00001 -0.00001 1.90771 A26 1.91215 -0.00001 -0.00004 -0.00010 -0.00014 1.91201 A27 1.90166 -0.00001 -0.00009 0.00000 -0.00008 1.90158 A28 1.93221 0.00001 0.00003 0.00008 0.00011 1.93232 A29 1.92751 0.00001 0.00010 0.00004 0.00014 1.92765 A30 1.88220 0.00000 0.00000 -0.00002 -0.00002 1.88218 A31 1.90162 -0.00003 -0.00001 -0.00004 -0.00005 1.90157 A32 2.24773 -0.00001 -0.00007 -0.00001 -0.00008 2.24765 A33 2.13376 0.00004 0.00006 0.00005 0.00012 2.13388 A34 1.92537 -0.00002 -0.00013 -0.00009 -0.00022 1.92515 A35 1.91709 -0.00001 0.00001 -0.00001 0.00000 1.91709 A36 1.92007 0.00002 0.00026 -0.00002 0.00023 1.92030 A37 1.82608 0.00001 -0.00001 0.00002 0.00001 1.82609 A38 1.90112 0.00000 0.00004 0.00008 0.00012 1.90124 A39 1.97203 -0.00001 -0.00019 0.00003 -0.00016 1.97187 A40 1.91710 0.00001 0.00001 -0.00001 0.00000 1.91709 A41 1.92555 -0.00006 -0.00030 -0.00010 -0.00040 1.92515 A42 1.92004 0.00002 0.00029 -0.00002 0.00027 1.92031 A43 1.82610 0.00002 -0.00003 0.00002 -0.00001 1.82609 A44 1.97203 -0.00002 -0.00019 0.00003 -0.00016 1.97187 A45 1.90096 0.00003 0.00020 0.00008 0.00028 1.90124 A46 1.90161 -0.00003 0.00000 -0.00004 -0.00005 1.90156 A47 2.24772 -0.00001 -0.00006 -0.00001 -0.00007 2.24765 A48 2.13375 0.00004 0.00008 0.00006 0.00013 2.13388 A49 1.96831 0.00003 0.00000 0.00007 0.00007 1.96837 D1 -3.11430 0.00000 -0.00014 -0.00003 -0.00017 -3.11448 D2 1.00858 0.00001 0.00004 -0.00001 0.00002 1.00860 D3 -0.99927 0.00000 -0.00003 -0.00003 -0.00006 -0.99933 D4 0.02925 0.00000 0.00004 -0.00007 -0.00003 0.02923 D5 -2.13105 0.00001 0.00022 -0.00005 0.00017 -2.13088 D6 2.14428 0.00000 0.00015 -0.00006 0.00009 2.14437 D7 -0.00015 0.00000 0.00012 0.00004 0.00016 0.00002 D8 -3.13951 0.00000 0.00014 -0.00005 0.00009 -3.13941 D9 3.13941 0.00000 -0.00006 0.00007 0.00001 3.13942 D10 0.00005 0.00000 -0.00004 -0.00002 -0.00006 -0.00001 D11 -0.95109 0.00000 -0.00017 -0.00001 -0.00018 -0.95128 D12 -3.07114 -0.00001 -0.00018 -0.00004 -0.00022 -3.07136 D13 1.15668 0.00001 -0.00011 0.00004 -0.00007 1.15661 D14 -3.12013 0.00000 0.00001 0.00000 0.00001 -3.12013 D15 1.04301 0.00000 0.00000 -0.00004 -0.00003 1.04298 D16 -1.01236 0.00001 0.00007 0.00005 0.00012 -1.01224 D17 1.06910 -0.00001 -0.00016 0.00000 -0.00016 1.06894 D18 -1.05094 -0.00001 -0.00016 -0.00004 -0.00020 -1.05114 D19 -3.10631 0.00000 -0.00009 0.00005 -0.00005 -3.10636 D20 -1.05618 0.00000 -0.00013 0.00002 -0.00011 -1.05629 D21 0.94789 0.00000 -0.00021 -0.00001 -0.00022 0.94767 D22 3.12922 0.00000 -0.00026 0.00000 -0.00026 3.12896 D23 1.08864 0.00000 -0.00011 0.00003 -0.00008 1.08856 D24 3.09272 0.00000 -0.00020 0.00000 -0.00019 3.09252 D25 -1.00914 0.00000 -0.00025 0.00001 -0.00023 -1.00937 D26 -3.07903 0.00001 -0.00003 0.00002 -0.00001 -3.07904 D27 -1.07495 0.00001 -0.00011 -0.00001 -0.00012 -1.07507 D28 1.10638 0.00001 -0.00016 0.00000 -0.00016 1.10622 D29 3.11447 0.00000 0.00000 -0.00001 -0.00001 3.11446 D30 -0.02928 0.00001 -0.00002 0.00007 0.00006 -0.02923 D31 -1.00843 -0.00001 -0.00015 -0.00004 -0.00019 -1.00862 D32 2.13101 0.00000 -0.00017 0.00005 -0.00012 2.13088 D33 0.99938 -0.00001 -0.00004 -0.00002 -0.00007 0.99931 D34 -2.14437 0.00000 -0.00006 0.00006 0.00000 -2.14437 D35 3.07127 0.00001 0.00004 0.00004 0.00008 3.07136 D36 -1.15653 -0.00001 -0.00004 -0.00004 -0.00008 -1.15661 D37 0.95128 0.00000 -0.00001 0.00000 -0.00001 0.95127 D38 -1.04287 0.00000 -0.00014 0.00003 -0.00011 -1.04298 D39 1.01251 -0.00001 -0.00022 -0.00005 -0.00028 1.01223 D40 3.12032 0.00000 -0.00019 -0.00001 -0.00020 3.12012 D41 1.05104 0.00001 0.00007 0.00003 0.00010 1.05114 D42 3.10642 0.00000 -0.00001 -0.00006 -0.00006 3.10636 D43 -1.06896 0.00001 0.00002 -0.00002 0.00001 -1.06895 D44 -0.94748 0.00001 -0.00020 0.00001 -0.00020 -0.94768 D45 1.05673 0.00000 -0.00041 -0.00003 -0.00044 1.05629 D46 -3.12878 0.00001 -0.00017 -0.00001 -0.00018 -3.12896 D47 -3.09236 0.00000 -0.00016 -0.00001 -0.00017 -3.09253 D48 -1.08816 -0.00001 -0.00036 -0.00005 -0.00041 -1.08857 D49 1.00952 0.00001 -0.00013 -0.00002 -0.00015 1.00937 D50 1.07536 -0.00001 -0.00030 0.00000 -0.00029 1.07506 D51 3.07956 -0.00001 -0.00050 -0.00003 -0.00053 3.07903 D52 -1.10595 0.00000 -0.00026 -0.00001 -0.00027 -1.10622 D53 -0.00015 0.00000 0.00014 0.00001 0.00016 0.00001 D54 2.10771 -0.00001 0.00011 -0.00006 0.00005 2.10776 D55 -2.09209 0.00001 0.00019 -0.00001 0.00018 -2.09191 D56 -2.10796 0.00001 0.00013 0.00008 0.00022 -2.10774 D57 -0.00010 0.00000 0.00010 0.00001 0.00011 0.00001 D58 2.08329 0.00001 0.00018 0.00006 0.00024 2.08353 D59 2.09183 0.00000 0.00006 0.00003 0.00009 2.09192 D60 -2.08349 -0.00001 0.00002 -0.00004 -0.00002 -2.08352 D61 -0.00011 0.00000 0.00011 0.00000 0.00011 0.00000 D62 2.08673 -0.00003 0.00016 -0.00037 -0.00020 2.08653 D63 0.02589 -0.00002 0.00022 -0.00032 -0.00010 0.02578 D64 -2.08731 -0.00002 0.00042 -0.00040 0.00002 -2.08729 D65 -1.04172 0.00002 0.00132 -0.00025 0.00106 -1.04066 D66 -3.10257 0.00003 0.00138 -0.00021 0.00117 -3.10140 D67 1.06743 0.00004 0.00158 -0.00029 0.00129 1.06871 D68 -0.04466 0.00000 -0.00097 0.00054 -0.00043 -0.04509 D69 3.08482 -0.00005 -0.00204 0.00044 -0.00160 3.08322 D70 -0.00030 -0.00001 0.00029 0.00001 0.00030 0.00001 D71 -2.06700 0.00005 0.00066 0.00012 0.00078 -2.06622 D72 2.15077 0.00001 0.00054 -0.00001 0.00054 2.15131 D73 2.06619 -0.00002 0.00014 -0.00009 0.00005 2.06624 D74 -0.00052 0.00003 0.00051 0.00002 0.00053 0.00001 D75 -2.06593 -0.00001 0.00039 -0.00011 0.00028 -2.06565 D76 -2.15140 -0.00002 0.00008 0.00003 0.00011 -2.15129 D77 2.06507 0.00003 0.00045 0.00014 0.00059 2.06566 D78 -0.00034 -0.00001 0.00034 0.00001 0.00035 0.00001 D79 -2.08595 -0.00003 -0.00093 0.00034 -0.00059 -2.08654 D80 1.04000 0.00004 0.00035 0.00033 0.00068 1.04068 D81 -0.02500 -0.00003 -0.00109 0.00029 -0.00080 -0.02580 D82 3.10095 0.00003 0.00019 0.00029 0.00048 3.10142 D83 2.08812 -0.00003 -0.00123 0.00038 -0.00085 2.08727 D84 -1.06912 0.00003 0.00005 0.00037 0.00042 -1.06869 D85 0.04431 0.00002 0.00132 -0.00053 0.00079 0.04510 D86 -3.08287 -0.00004 0.00014 -0.00052 -0.00038 -3.08325 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001272 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-2.965367D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3195 -DE/DX = 0.0 ! ! R3 R(1,13) 1.071 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0798 -DE/DX = 0.0 ! ! R5 R(2,10) 1.5522 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5504 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5142 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0798 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5522 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5504 -DE/DX = 0.0 ! ! R11 R(4,14) 1.071 -DE/DX = 0.0 ! ! R12 R(7,8) 1.084 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0816 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5611 -DE/DX = 0.0001 ! ! R15 R(10,11) 1.084 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0816 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5175 -DE/DX = 0.0 ! ! R18 R(15,19) 1.3816 -DE/DX = 0.0001 ! ! R19 R(15,21) 1.1893 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.5348 -DE/DX = 0.0001 ! ! R21 R(16,22) 1.0818 -DE/DX = 0.0 ! ! R22 R(17,18) 1.5175 -DE/DX = 0.0 ! ! R23 R(17,23) 1.0818 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3816 -DE/DX = 0.0001 ! ! R25 R(18,20) 1.1893 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.7472 -DE/DX = 0.0 ! ! A2 A(2,1,13) 121.0811 -DE/DX = 0.0 ! ! A3 A(4,1,13) 124.1716 -DE/DX = 0.0 ! ! A4 A(1,2,6) 112.52 -DE/DX = 0.0 ! ! A5 A(1,2,10) 108.0559 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.829 -DE/DX = 0.0 ! ! A7 A(6,2,10) 111.6883 -DE/DX = 0.0 ! ! A8 A(6,2,16) 109.7578 -DE/DX = 0.0 ! ! A9 A(10,2,16) 106.7503 -DE/DX = 0.0 ! ! A10 A(4,3,5) 112.5206 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.0556 -DE/DX = 0.0 ! ! A12 A(4,3,17) 107.8329 -DE/DX = 0.0 ! ! A13 A(5,3,7) 111.6876 -DE/DX = 0.0 ! ! A14 A(5,3,17) 109.758 -DE/DX = 0.0 ! ! A15 A(7,3,17) 106.7466 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.7477 -DE/DX = 0.0 ! ! A17 A(1,4,14) 124.1713 -DE/DX = 0.0 ! ! A18 A(3,4,14) 121.0809 -DE/DX = 0.0 ! ! A19 A(3,7,8) 109.557 -DE/DX = 0.0 ! ! A20 A(3,7,9) 108.9591 -DE/DX = 0.0 ! ! A21 A(3,7,10) 109.303 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.8423 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.7065 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.4398 -DE/DX = 0.0 ! ! A25 A(2,10,7) 109.3045 -DE/DX = 0.0 ! ! A26 A(2,10,11) 109.5579 -DE/DX = 0.0 ! ! A27 A(2,10,12) 108.9571 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.7075 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.4384 -DE/DX = 0.0 ! ! A30 A(11,10,12) 107.8423 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.9547 -DE/DX = 0.0 ! ! A32 A(16,15,21) 128.7854 -DE/DX = 0.0 ! ! A33 A(19,15,21) 122.2556 -DE/DX = 0.0 ! ! A34 A(2,16,15) 110.3159 -DE/DX = 0.0 ! ! A35 A(2,16,17) 109.8413 -DE/DX = 0.0 ! ! A36 A(2,16,22) 110.012 -DE/DX = 0.0 ! ! A37 A(15,16,17) 104.6265 -DE/DX = 0.0 ! ! A38 A(15,16,22) 108.9262 -DE/DX = 0.0 ! ! A39 A(17,16,22) 112.9889 -DE/DX = 0.0 ! ! A40 A(3,17,16) 109.8416 -DE/DX = 0.0 ! ! A41 A(3,17,18) 110.326 -DE/DX = -0.0001 ! ! A42 A(3,17,23) 110.01 -DE/DX = 0.0 ! ! A43 A(16,17,18) 104.6276 -DE/DX = 0.0 ! ! A44 A(16,17,23) 112.989 -DE/DX = 0.0 ! ! A45 A(18,17,23) 108.9171 -DE/DX = 0.0 ! ! A46 A(17,18,19) 108.9543 -DE/DX = 0.0 ! ! A47 A(17,18,20) 128.7848 -DE/DX = 0.0 ! ! A48 A(19,18,20) 122.2548 -DE/DX = 0.0 ! ! A49 A(15,19,18) 112.7756 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -178.4364 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 57.7872 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -57.254 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) 1.6761 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -122.1003 -DE/DX = 0.0 ! ! D6 D(13,1,2,16) 122.8585 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0084 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -179.8805 -DE/DX = 0.0 ! ! D9 D(13,1,4,3) 179.8752 -DE/DX = 0.0 ! ! D10 D(13,1,4,14) 0.003 -DE/DX = 0.0 ! ! D11 D(1,2,10,7) -54.4937 -DE/DX = 0.0 ! ! D12 D(1,2,10,11) -175.9632 -DE/DX = 0.0 ! ! D13 D(1,2,10,12) 66.2728 -DE/DX = 0.0 ! ! D14 D(6,2,10,7) -178.7704 -DE/DX = 0.0 ! ! D15 D(6,2,10,11) 59.7602 -DE/DX = 0.0 ! ! D16 D(6,2,10,12) -58.0039 -DE/DX = 0.0 ! ! D17 D(16,2,10,7) 61.2548 -DE/DX = 0.0 ! ! D18 D(16,2,10,11) -60.2146 -DE/DX = 0.0 ! ! D19 D(16,2,10,12) -177.9787 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) -60.5149 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) 54.3103 -DE/DX = 0.0 ! ! D22 D(1,2,16,22) 179.2911 -DE/DX = 0.0 ! ! D23 D(6,2,16,15) 62.3745 -DE/DX = 0.0 ! ! D24 D(6,2,16,17) 177.1998 -DE/DX = 0.0 ! ! D25 D(6,2,16,22) -57.8195 -DE/DX = 0.0 ! ! D26 D(10,2,16,15) -176.4152 -DE/DX = 0.0 ! ! D27 D(10,2,16,17) -61.59 -DE/DX = 0.0 ! ! D28 D(10,2,16,22) 63.3907 -DE/DX = 0.0 ! ! D29 D(5,3,4,1) 178.4457 -DE/DX = 0.0 ! ! D30 D(5,3,4,14) -1.6778 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) -57.7788 -DE/DX = 0.0 ! ! D32 D(7,3,4,14) 122.0977 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.26 -DE/DX = 0.0 ! ! D34 D(17,3,4,14) -122.8636 -DE/DX = 0.0 ! ! D35 D(4,3,7,8) 175.9711 -DE/DX = 0.0 ! ! D36 D(4,3,7,9) -66.2641 -DE/DX = 0.0 ! ! D37 D(4,3,7,10) 54.5044 -DE/DX = 0.0 ! ! D38 D(5,3,7,8) -59.7522 -DE/DX = 0.0 ! ! D39 D(5,3,7,9) 58.0125 -DE/DX = 0.0 ! ! D40 D(5,3,7,10) 178.7811 -DE/DX = 0.0 ! ! D41 D(17,3,7,8) 60.22 -DE/DX = 0.0 ! ! D42 D(17,3,7,9) 177.9848 -DE/DX = 0.0 ! ! D43 D(17,3,7,10) -61.2466 -DE/DX = 0.0 ! ! D44 D(4,3,17,16) -54.2865 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) 60.546 -DE/DX = 0.0 ! ! D46 D(4,3,17,23) -179.2662 -DE/DX = 0.0 ! ! D47 D(5,3,17,16) -177.1793 -DE/DX = 0.0 ! ! D48 D(5,3,17,18) -62.3468 -DE/DX = 0.0 ! ! D49 D(5,3,17,23) 57.8411 -DE/DX = 0.0 ! ! D50 D(7,3,17,16) 61.6135 -DE/DX = 0.0 ! ! D51 D(7,3,17,18) 176.446 -DE/DX = 0.0 ! ! D52 D(7,3,17,23) -63.3662 -DE/DX = 0.0 ! ! D53 D(3,7,10,2) -0.0086 -DE/DX = 0.0 ! ! D54 D(3,7,10,11) 120.7627 -DE/DX = 0.0 ! ! D55 D(3,7,10,12) -119.868 -DE/DX = 0.0 ! ! D56 D(8,7,10,2) -120.7772 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0058 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 119.3634 -DE/DX = 0.0 ! ! D59 D(9,7,10,2) 119.8532 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -119.3754 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0062 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) 119.5611 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) 1.4831 -DE/DX = 0.0 ! ! D64 D(19,15,16,22) -119.5938 -DE/DX = 0.0 ! ! D65 D(21,15,16,2) -59.6862 -DE/DX = 0.0 ! ! D66 D(21,15,16,17) -177.7641 -DE/DX = 0.0 ! ! D67 D(21,15,16,22) 61.159 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) -2.5588 -DE/DX = 0.0 ! ! D69 D(21,15,19,18) 176.7474 -DE/DX = 0.0 ! ! D70 D(2,16,17,3) -0.017 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -118.4305 -DE/DX = 0.0 ! ! D72 D(2,16,17,23) 123.2301 -DE/DX = 0.0 ! ! D73 D(15,16,17,3) 118.384 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0296 -DE/DX = 0.0 ! ! D75 D(15,16,17,23) -118.369 -DE/DX = 0.0 ! ! D76 D(22,16,17,3) -123.2664 -DE/DX = 0.0 ! ! D77 D(22,16,17,18) 118.32 -DE/DX = 0.0 ! ! D78 D(22,16,17,23) -0.0193 -DE/DX = 0.0 ! ! D79 D(3,17,18,19) -119.5164 -DE/DX = 0.0 ! ! D80 D(3,17,18,20) 59.5873 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) -1.4325 -DE/DX = 0.0 ! ! D82 D(16,17,18,20) 177.6712 -DE/DX = 0.0 ! ! D83 D(23,17,18,19) 119.6404 -DE/DX = 0.0 ! ! D84 D(23,17,18,20) -61.2558 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) 2.5386 -DE/DX = 0.0 ! ! D86 D(20,18,19,15) -176.6353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936252 -0.659511 1.450938 2 6 0 1.048996 -1.293728 0.080551 3 6 0 1.049096 1.293567 0.079928 4 6 0 0.936201 0.660007 1.450611 5 1 0 1.018658 2.372183 0.119103 6 1 0 1.018487 -2.372322 0.120252 7 6 0 2.356280 0.780264 -0.581127 8 1 0 2.425988 1.163386 -1.592809 9 1 0 3.203303 1.158006 -0.024612 10 6 0 2.356155 -0.780815 -0.580867 11 1 0 2.425699 -1.164303 -1.592421 12 1 0 3.203185 -1.158482 -0.024313 13 1 0 0.865440 -1.260837 2.334339 14 1 0 0.865389 1.261761 2.333721 15 6 0 -1.453586 -1.150432 -0.157643 16 6 0 -0.125502 -0.767661 -0.784069 17 6 0 -0.125293 0.767160 -0.784647 18 6 0 -1.453592 1.150793 -0.159197 19 8 0 -2.158947 0.000378 0.137244 20 8 0 -1.877905 2.235383 0.081937 21 8 0 -1.878727 -2.234770 0.083175 22 1 0 -0.071672 -1.190554 -1.778361 23 1 0 -0.071013 1.189291 -1.779235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514233 0.000000 3 C 2.388916 2.587295 0.000000 4 C 1.319518 2.388905 1.514238 0.000000 5 H 3.312363 3.666239 1.079756 2.170544 0.000000 6 H 2.170532 1.079756 3.666239 3.312348 4.744506 7 C 2.866831 2.539341 1.552161 2.481742 2.194028 8 H 3.847943 3.276225 2.170444 3.425677 2.524363 9 H 3.258856 3.265440 2.160999 2.750280 2.503508 10 C 2.481748 1.552166 2.539314 2.866905 3.495748 11 H 3.425683 2.170461 3.276113 3.847955 4.173226 12 H 2.750331 2.160976 3.265504 3.259068 4.154314 13 H 1.070983 2.261490 3.411903 2.115568 4.257885 14 H 2.115565 3.411893 2.261492 1.070984 2.482149 15 C 2.922304 2.517973 3.506136 3.402242 4.312471 16 C 2.476746 1.550406 2.524842 2.856439 3.461711 17 C 2.856590 2.524832 1.550414 2.476818 2.168292 18 C 3.403100 3.506580 2.518136 2.922920 2.771510 19 O 3.426587 3.459598 3.459359 3.426366 3.965220 20 O 4.263104 4.584907 3.074793 3.503465 2.900030 21 O 3.503758 3.075244 4.584901 4.263031 5.442440 22 H 3.424367 2.173038 3.298517 3.855729 4.181183 23 H 3.855732 3.298273 2.173017 3.424401 2.488032 6 7 8 9 10 6 H 0.000000 7 C 3.495772 0.000000 8 H 4.173353 1.084040 0.000000 9 H 4.154230 1.081594 1.750282 0.000000 10 C 2.194041 1.561080 2.192903 2.187718 0.000000 11 H 2.524442 2.192916 2.327690 2.907889 1.084040 12 H 2.503440 2.187699 2.907798 2.316489 1.081593 13 H 2.482137 3.858580 4.871823 4.108657 3.309242 14 H 4.257869 3.309220 4.226439 3.322401 3.858669 15 C 2.771531 4.292087 4.739679 5.199347 3.850956 16 C 2.168282 2.931978 3.300470 3.919937 2.489997 17 C 3.461708 2.489939 2.705394 3.436563 2.931781 18 C 4.312957 3.851031 4.136006 4.658845 4.292212 19 O 3.965612 4.638055 5.036597 5.488172 4.638113 20 O 5.442564 4.526074 4.741039 5.195264 5.240613 21 O 2.900714 5.240898 5.734715 6.111430 4.526495 22 H 2.487922 3.348499 3.437117 4.395092 2.737923 23 H 4.180926 2.737611 2.504085 3.714946 3.347917 11 12 13 14 15 11 H 0.000000 12 H 1.750281 0.000000 13 H 4.226485 3.322464 0.000000 14 H 4.871853 4.108917 2.522599 0.000000 15 C 4.136138 4.658686 3.405884 4.171717 0.000000 16 C 2.705436 3.436586 3.309027 3.849810 1.517476 17 C 3.300092 3.919818 3.849987 3.309124 2.415504 18 C 4.739483 5.199665 4.172720 3.406557 2.301226 19 O 5.036587 5.488307 3.945226 3.944896 1.381614 20 O 5.734313 6.111226 4.982250 3.680236 3.420700 21 O 4.741477 5.195746 3.680589 4.982054 1.189338 22 H 2.504421 3.715158 4.218699 4.878643 2.130264 23 H 3.436259 4.394560 4.878685 4.218828 3.164707 16 17 18 19 20 16 C 0.000000 17 C 1.534821 0.000000 18 C 2.415523 1.517478 0.000000 19 O 2.360848 2.360844 1.381614 0.000000 20 O 3.583176 2.445055 1.189337 2.253284 0.000000 21 O 2.445060 3.583187 3.420748 2.253294 4.470153 22 H 1.081829 2.196130 3.164380 3.073204 4.296537 23 H 2.196129 1.081825 2.130147 3.073414 2.796986 21 22 23 21 O 0.000000 22 H 2.796632 0.000000 23 H 4.296579 2.379845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902390 -0.659962 1.460732 2 6 0 1.040067 -1.293699 0.092403 3 6 0 1.039924 1.293596 0.092663 4 6 0 0.902215 0.659557 1.460854 5 1 0 1.008675 2.372196 0.131646 6 1 0 1.008948 -2.372310 0.131177 7 6 0 2.358949 0.780639 -0.544716 8 1 0 2.446984 1.164114 -1.554834 9 1 0 3.195688 1.158269 0.027220 10 6 0 2.358973 -0.780440 -0.544990 11 1 0 2.446915 -1.163576 -1.555245 12 1 0 3.195792 -1.158220 0.026728 13 1 0 0.815603 -1.261597 2.342497 14 1 0 0.815317 1.261002 2.342737 15 6 0 -1.457790 -1.150552 -0.191155 16 6 0 -0.118585 -0.767444 -0.793227 17 6 0 -0.118516 0.767377 -0.793278 18 6 0 -1.457993 1.150673 -0.191926 19 8 0 -2.168503 0.000093 0.091264 20 8 0 -1.886723 2.235142 0.041831 21 8 0 -1.887128 -2.235011 0.041532 22 1 0 -0.046664 -1.189992 -1.786521 23 1 0 -0.046222 1.189853 -1.786572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929877 0.9164457 0.6754895 ********************************************************************** 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 -- -20.53438 -20.47666 -20.47618 -11.35541 -11.35444 Alpha occ. eigenvalues -- -11.22287 -11.22245 -11.21092 -11.20976 -11.19124 Alpha occ. eigenvalues -- -11.19105 -11.19058 -11.19049 -1.51398 -1.44597 Alpha occ. eigenvalues -- -1.39478 -1.21180 -1.08596 -1.06772 -1.04146 Alpha occ. eigenvalues -- -0.94046 -0.87395 -0.86198 -0.83575 -0.78851 Alpha occ. eigenvalues -- -0.74391 -0.71290 -0.69446 -0.68502 -0.66059 Alpha occ. eigenvalues -- -0.64513 -0.62101 -0.61786 -0.60909 -0.58568 Alpha occ. eigenvalues -- -0.58447 -0.56731 -0.55534 -0.53434 -0.52825 Alpha occ. eigenvalues -- -0.48637 -0.47966 -0.46488 -0.45226 -0.44982 Alpha occ. eigenvalues -- -0.42719 -0.38031 Alpha virt. eigenvalues -- 0.14426 0.16289 0.16637 0.23059 0.26113 Alpha virt. eigenvalues -- 0.28238 0.30150 0.30164 0.32384 0.33132 Alpha virt. eigenvalues -- 0.33719 0.34266 0.36003 0.36627 0.37509 Alpha virt. eigenvalues -- 0.38161 0.39946 0.39973 0.41319 0.45961 Alpha virt. eigenvalues -- 0.47803 0.48267 0.53526 0.58577 0.59741 Alpha virt. eigenvalues -- 0.62573 0.67114 0.68086 0.85508 0.86720 Alpha virt. eigenvalues -- 0.90730 0.93099 0.95433 0.96586 0.98804 Alpha virt. eigenvalues -- 0.98975 0.99160 1.01797 1.02657 1.03946 Alpha virt. eigenvalues -- 1.04774 1.07887 1.08224 1.09601 1.11176 Alpha virt. eigenvalues -- 1.14952 1.15262 1.19378 1.20304 1.22395 Alpha virt. eigenvalues -- 1.26048 1.28376 1.29797 1.30786 1.31123 Alpha virt. eigenvalues -- 1.31844 1.33701 1.35782 1.36405 1.37978 Alpha virt. eigenvalues -- 1.39498 1.41786 1.46187 1.48682 1.54637 Alpha virt. eigenvalues -- 1.59704 1.66504 1.69446 1.77118 1.78830 Alpha virt. eigenvalues -- 1.82647 1.89576 1.90450 1.90632 1.96438 Alpha virt. eigenvalues -- 1.96616 2.03458 2.03671 2.11681 2.17320 Alpha virt. eigenvalues -- 2.20673 2.25641 2.47838 2.58871 2.76491 Alpha virt. eigenvalues -- 2.90488 3.37045 3.54506 3.68840 3.89463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.403686 0.276757 -0.103203 0.469439 0.002934 -0.031932 2 C 0.276757 5.691077 -0.079069 -0.103209 -0.000364 0.410233 3 C -0.103203 -0.079069 5.691009 0.276768 0.410221 -0.000365 4 C 0.469439 -0.103209 0.276768 5.403599 -0.031925 0.002935 5 H 0.002934 -0.000364 0.410221 -0.031925 0.425197 0.000005 6 H -0.031932 0.410233 -0.000365 0.002935 0.000005 0.425222 7 C 0.009274 -0.061073 0.254208 -0.112453 -0.026207 0.002471 8 H -0.000336 0.003216 -0.045576 0.004870 -0.001658 -0.000042 9 H 0.000931 0.002904 -0.042994 -0.000959 -0.001698 -0.000037 10 C -0.112445 0.254188 -0.061076 0.009279 0.002471 -0.026209 11 H 0.004869 -0.045574 0.003216 -0.000336 -0.000042 -0.001658 12 H -0.000960 -0.042997 0.002905 0.000930 -0.000037 -0.001698 13 H 0.403788 -0.026095 0.002690 -0.032838 -0.000033 -0.001772 14 H -0.032840 0.002690 -0.026093 0.403786 -0.001772 -0.000033 15 C -0.005509 -0.061392 0.005960 0.003019 -0.000095 0.000254 16 C -0.117138 0.191359 -0.047740 0.008807 0.003216 -0.041782 17 C 0.008829 -0.047717 0.191422 -0.117135 -0.041776 0.003217 18 C 0.003014 0.005956 -0.061374 -0.005491 0.000254 -0.000095 19 O -0.000018 0.001323 0.001316 -0.000012 0.000045 0.000045 20 O 0.000008 -0.000018 0.002448 -0.000706 0.002727 0.000000 21 O -0.000707 0.002446 -0.000018 0.000008 0.000000 0.002722 22 H 0.003835 -0.025788 0.001927 -0.000171 -0.000033 -0.001303 23 H -0.000172 0.001926 -0.025793 0.003835 -0.001301 -0.000033 7 8 9 10 11 12 1 C 0.009274 -0.000336 0.000931 -0.112445 0.004869 -0.000960 2 C -0.061073 0.003216 0.002904 0.254188 -0.045574 -0.042997 3 C 0.254208 -0.045576 -0.042994 -0.061076 0.003216 0.002905 4 C -0.112453 0.004870 -0.000959 0.009279 -0.000336 0.000930 5 H -0.026207 -0.001658 -0.001698 0.002471 -0.000042 -0.000037 6 H 0.002471 -0.000042 -0.000037 -0.026209 -0.001658 -0.001698 7 C 5.460180 0.389904 0.396346 0.236753 -0.042047 -0.038574 8 H 0.389904 0.496881 -0.022308 -0.042048 -0.002760 0.001841 9 H 0.396346 -0.022308 0.470101 -0.038572 0.001841 -0.003993 10 C 0.236753 -0.042048 -0.038572 5.460173 0.389909 0.396343 11 H -0.042047 -0.002760 0.001841 0.389909 0.496883 -0.022309 12 H -0.038574 0.001841 -0.003993 0.396343 -0.022309 0.470114 13 H 0.000006 0.000001 -0.000005 0.000801 -0.000010 0.000094 14 H 0.000801 -0.000010 0.000094 0.000006 0.000001 -0.000005 15 C -0.000413 0.000003 0.000004 0.003854 -0.000014 -0.000060 16 C 0.001136 0.000705 -0.000128 -0.106416 -0.001034 0.004121 17 C -0.106444 -0.001033 0.004121 0.001114 0.000706 -0.000128 18 C 0.003855 -0.000014 -0.000060 -0.000412 0.000003 0.000004 19 O -0.000036 0.000000 0.000000 -0.000036 0.000000 0.000000 20 O 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 22 H 0.000355 -0.000179 0.000000 -0.002199 0.001785 0.000031 23 H -0.002206 0.001786 0.000032 0.000356 -0.000179 0.000000 13 14 15 16 17 18 1 C 0.403788 -0.032840 -0.005509 -0.117138 0.008829 0.003014 2 C -0.026095 0.002690 -0.061392 0.191359 -0.047717 0.005956 3 C 0.002690 -0.026093 0.005960 -0.047740 0.191422 -0.061374 4 C -0.032838 0.403786 0.003019 0.008807 -0.117135 -0.005491 5 H -0.000033 -0.001772 -0.000095 0.003216 -0.041776 0.000254 6 H -0.001772 -0.000033 0.000254 -0.041782 0.003217 -0.000095 7 C 0.000006 0.000801 -0.000413 0.001136 -0.106444 0.003855 8 H 0.000001 -0.000010 0.000003 0.000705 -0.001033 -0.000014 9 H -0.000005 0.000094 0.000004 -0.000128 0.004121 -0.000060 10 C 0.000801 0.000006 0.003854 -0.106416 0.001114 -0.000412 11 H -0.000010 0.000001 -0.000014 -0.001034 0.000706 0.000003 12 H 0.000094 -0.000005 -0.000060 0.004121 -0.000128 0.000004 13 H 0.398656 -0.001270 0.000046 0.001274 -0.000091 0.000019 14 H -0.001270 0.398652 0.000019 -0.000091 0.001273 0.000046 15 C 0.000046 0.000019 4.419885 0.094280 -0.056184 -0.080775 16 C 0.001274 -0.000091 0.094280 6.229888 0.036982 -0.056143 17 C -0.000091 0.001273 -0.056184 0.036982 6.229920 0.094241 18 C 0.000019 0.000046 -0.080775 -0.056143 0.094241 4.419913 19 O 0.000001 0.000001 0.185863 -0.100446 -0.100429 0.185872 20 O 0.000000 -0.000034 -0.001249 0.002407 -0.085506 0.575425 21 O -0.000034 0.000000 0.575423 -0.085484 0.002407 -0.001249 22 H -0.000013 0.000002 -0.030591 0.390180 -0.031854 0.002620 23 H 0.000002 -0.000013 0.002623 -0.031847 0.390135 -0.030586 19 20 21 22 23 1 C -0.000018 0.000008 -0.000707 0.003835 -0.000172 2 C 0.001323 -0.000018 0.002446 -0.025788 0.001926 3 C 0.001316 0.002448 -0.000018 0.001927 -0.025793 4 C -0.000012 -0.000706 0.000008 -0.000171 0.003835 5 H 0.000045 0.002727 0.000000 -0.000033 -0.001301 6 H 0.000045 0.000000 0.002722 -0.001303 -0.000033 7 C -0.000036 0.000002 0.000000 0.000355 -0.002206 8 H 0.000000 0.000000 0.000000 -0.000179 0.001786 9 H 0.000000 0.000000 0.000000 0.000000 0.000032 10 C -0.000036 0.000000 0.000002 -0.002199 0.000356 11 H 0.000000 0.000000 0.000000 0.001785 -0.000179 12 H 0.000000 0.000000 0.000000 0.000031 0.000000 13 H 0.000001 0.000000 -0.000034 -0.000013 0.000002 14 H 0.000001 -0.000034 0.000000 0.000002 -0.000013 15 C 0.185863 -0.001249 0.575423 -0.030591 0.002623 16 C -0.100446 0.002407 -0.085484 0.390180 -0.031847 17 C -0.100429 -0.085506 0.002407 -0.031854 0.390135 18 C 0.185872 0.575425 -0.001249 0.002620 -0.030586 19 O 8.627412 -0.046884 -0.046880 0.001237 0.001240 20 O -0.046884 8.120710 -0.000002 -0.000006 -0.000208 21 O -0.046880 -0.000002 8.120724 -0.000215 -0.000006 22 H 0.001237 -0.000006 -0.000215 0.403352 -0.000905 23 H 0.001240 -0.000208 -0.000006 -0.000905 0.403409 Mulliken charges: 1 1 C -0.182104 2 C -0.350779 3 C -0.350788 4 C -0.182039 5 H 0.259871 6 H 0.259853 7 C -0.365836 8 H 0.216758 9 H 0.234380 10 C -0.365838 11 H 0.216752 12 H 0.234377 13 H 0.254782 14 H 0.254788 15 C 0.945049 16 C -0.376105 17 C -0.376072 18 C 0.944978 19 O -0.709616 20 O -0.569113 21 O -0.569138 22 H 0.287934 23 H 0.287907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072678 2 C -0.090926 3 C -0.090918 4 C 0.072749 7 C 0.085302 10 C 0.085291 15 C 0.945049 16 C -0.088171 17 C -0.088165 18 C 0.944978 19 O -0.709616 20 O -0.569113 21 O -0.569138 Electronic spatial extent (au): = 1835.4057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7475 Y= 0.0000 Z= -1.8741 Tot= 6.0453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5774 YY= -85.9709 ZZ= -69.7798 XY= -0.0021 XZ= 2.8675 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4681 YY= -4.8615 ZZ= 11.3296 XY= -0.0021 XZ= 2.8675 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0067 YYY= -0.0029 ZZZ= 0.8019 XYY= 29.2592 XXY= 0.0102 XXZ= -7.9181 XZZ= -8.4384 YZZ= 0.0003 YYZ= -0.5329 XYZ= 0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.6799 YYYY= -856.7146 ZZZZ= -320.5095 XXXY= -0.0225 XXXZ= 10.1553 YYYX= -0.0051 YYYZ= -0.0071 ZZZX= -1.2995 ZZZY= 0.0056 XXYY= -390.2104 XXZZ= -259.9643 YYZZ= -170.5266 XXYZ= -0.0115 YYXZ= 8.1118 ZZXY= 0.0015 N-N= 8.362165534387D+02 E-N=-3.089755230331D+03 KE= 6.046286812971D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RHF|3-21G|C10H10O3|JS4211|29-Nov-2 013|0||# opt hf/3-21g geom=connectivity||JS_endo_product_opt||0,1|C,0. 9362515708,-0.6595110118,1.4509379364|C,1.0489955832,-1.2937275161,0.0 805510559|C,1.049095501,1.2935672574,0.0799275192|C,0.9362005376,0.660 0073505,1.4506109286|H,1.018658176,2.3721834762,0.1191029159|H,1.01848 67317,-2.3723220125,0.1202522476|C,2.356279665,0.7802643198,-0.5811269 032|H,2.4259883733,1.1633864767,-1.5928085845|H,3.2033029273,1.1580064 054,-0.0246121939|C,2.3561548463,-0.7808152841,-0.5808669002|H,2.42569 88727,-1.1643032264,-1.5924214312|H,3.2031846407,-1.1584824209,-0.0243 127701|H,0.8654395951,-1.2608374613,2.3343391591|H,0.8653887128,1.2617 614746,2.3337214195|C,-1.4535862964,-1.1504324339,-0.1576427814|C,-0.1 255017964,-0.7676605846,-0.7840691077|C,-0.1252930674,0.7671598613,-0. 7846468424|C,-1.453591844,1.1507927106,-0.159197436|O,-2.158947172,0.0 003780106,0.1372441603|O,-1.8779054584,2.2353826579,0.0819366893|O,-1. 8787269598,-2.2347696,0.083175049|H,-0.0716720122,-1.1905540518,-1.778 361249|H,-0.071013127,1.1892906022,-1.779234881||Version=EM64W-G09RevD .01|State=1-A|HF=-605.7213206|RMSD=4.023e-009|RMSF=4.915e-005|Dipole=2 .2474751,-0.000462,-0.7782641|Quadrupole=-4.7270622,-3.6144024,8.34146 46,-0.0006647,2.3708347,0.0015226|PG=C01 [X(C10H10O3)]||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 11:49:25 2013.