Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5808. 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 02-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_produ ct_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; --------------- exo_product_opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.32408 1.5234 -1.31156 O -2.16512 0.42126 -1.41657 C -1.41877 -0.73799 -1.59592 C 0.01686 -0.31024 -1.6033 C 0.07147 0.99406 -1.43919 H 0.81426 -1.00525 -1.72687 H 0.92462 1.62995 -1.39516 O -1.9019 -1.81485 -1.71243 O -1.71573 2.6316 -1.15315 C 1.24578 1.20718 -0.11869 C 0.12163 1.89613 -0.11867 C 0.12162 -0.95527 -0.11854 C 1.24578 -0.26632 -0.1185 H 2.19468 1.70772 -0.11885 H 0.13837 2.97034 -0.11879 H 0.13836 -2.02948 -0.11845 H 2.19467 -0.76687 -0.11836 C -1.25141 1.25267 -0.11839 H -1.79484 1.61254 -0.98656 H -1.79424 1.61209 0.75035 C -1.25141 -0.3118 -0.11881 H -1.79427 -0.67123 -0.98753 H -1.79483 -0.67166 0.74938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 estimate D2E/DX2 ! ! R2 R(1,5) 1.498 estimate D2E/DX2 ! ! R3 R(1,9) 1.186 estimate D2E/DX2 ! ! R4 R(2,3) 1.3903 estimate D2E/DX2 ! ! R5 R(3,4) 1.498 estimate D2E/DX2 ! ! R6 R(3,8) 1.186 estimate D2E/DX2 ! ! R7 R(4,5) 1.3157 estimate D2E/DX2 ! ! R8 R(4,6) 1.065 estimate D2E/DX2 ! ! R9 R(4,12) 1.6222 estimate D2E/DX2 ! ! R10 R(5,7) 1.065 estimate D2E/DX2 ! ! R11 R(5,11) 1.6 estimate D2E/DX2 ! ! R12 R(10,11) 1.3185 estimate D2E/DX2 ! ! R13 R(10,13) 1.4735 estimate D2E/DX2 ! ! R14 R(10,14) 1.0728 estimate D2E/DX2 ! ! R15 R(11,15) 1.0743 estimate D2E/DX2 ! ! R16 R(11,18) 1.5163 estimate D2E/DX2 ! ! R17 R(12,13) 1.3185 estimate D2E/DX2 ! ! R18 R(12,16) 1.0743 estimate D2E/DX2 ! ! R19 R(12,21) 1.5163 estimate D2E/DX2 ! ! R20 R(13,17) 1.0728 estimate D2E/DX2 ! ! R21 R(18,19) 1.0856 estimate D2E/DX2 ! ! R22 R(18,20) 1.0856 estimate D2E/DX2 ! ! R23 R(18,21) 1.5645 estimate D2E/DX2 ! ! R24 R(21,22) 1.0856 estimate D2E/DX2 ! ! R25 R(21,23) 1.0856 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.0806 estimate D2E/DX2 ! ! A2 A(2,1,9) 123.4383 estimate D2E/DX2 ! ! A3 A(5,1,9) 130.4811 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.2409 estimate D2E/DX2 ! ! A5 A(2,3,4) 106.0813 estimate D2E/DX2 ! ! A6 A(2,3,8) 123.4387 estimate D2E/DX2 ! ! A7 A(4,3,8) 130.48 estimate D2E/DX2 ! ! A8 A(3,4,5) 108.7981 estimate D2E/DX2 ! ! A9 A(3,4,6) 122.1266 estimate D2E/DX2 ! ! A10 A(3,4,12) 86.7809 estimate D2E/DX2 ! ! A11 A(5,4,6) 129.0752 estimate D2E/DX2 ! ! A12 A(5,4,12) 106.101 estimate D2E/DX2 ! ! A13 A(6,4,12) 78.3666 estimate D2E/DX2 ! ! A14 A(1,5,4) 108.7991 estimate D2E/DX2 ! ! A15 A(1,5,7) 122.1272 estimate D2E/DX2 ! ! A16 A(1,5,11) 76.094 estimate D2E/DX2 ! ! A17 A(4,5,7) 129.0738 estimate D2E/DX2 ! ! A18 A(4,5,11) 131.5402 estimate D2E/DX2 ! ! A19 A(7,5,11) 66.6796 estimate D2E/DX2 ! ! A20 A(11,10,13) 121.5026 estimate D2E/DX2 ! ! A21 A(11,10,14) 120.6855 estimate D2E/DX2 ! ! A22 A(13,10,14) 117.8119 estimate D2E/DX2 ! ! A23 A(5,11,10) 74.4614 estimate D2E/DX2 ! ! A24 A(5,11,15) 124.3415 estimate D2E/DX2 ! ! A25 A(5,11,18) 74.4856 estimate D2E/DX2 ! ! A26 A(10,11,15) 120.61 estimate D2E/DX2 ! ! A27 A(10,11,18) 123.3875 estimate D2E/DX2 ! ! A28 A(15,11,18) 116.0026 estimate D2E/DX2 ! ! A29 A(4,12,13) 81.2174 estimate D2E/DX2 ! ! A30 A(4,12,16) 113.4946 estimate D2E/DX2 ! ! A31 A(4,12,21) 76.8571 estimate D2E/DX2 ! ! A32 A(13,12,16) 120.61 estimate D2E/DX2 ! ! A33 A(13,12,21) 123.3875 estimate D2E/DX2 ! ! A34 A(16,12,21) 116.0026 estimate D2E/DX2 ! ! A35 A(10,13,12) 121.5026 estimate D2E/DX2 ! ! A36 A(10,13,17) 117.8119 estimate D2E/DX2 ! ! A37 A(12,13,17) 120.6855 estimate D2E/DX2 ! ! A38 A(11,18,19) 108.207 estimate D2E/DX2 ! ! A39 A(11,18,20) 108.2055 estimate D2E/DX2 ! ! A40 A(11,18,21) 115.11 estimate D2E/DX2 ! ! A41 A(19,18,20) 106.2538 estimate D2E/DX2 ! ! A42 A(19,18,21) 109.3461 estimate D2E/DX2 ! ! A43 A(20,18,21) 109.3476 estimate D2E/DX2 ! ! A44 A(12,21,18) 115.1099 estimate D2E/DX2 ! ! A45 A(12,21,22) 108.2059 estimate D2E/DX2 ! ! A46 A(12,21,23) 108.2066 estimate D2E/DX2 ! ! A47 A(18,21,22) 109.3479 estimate D2E/DX2 ! ! A48 A(18,21,23) 109.3457 estimate D2E/DX2 ! ! A49 A(22,21,23) 106.2538 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0459 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -179.9681 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -0.0231 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 179.9512 estimate D2E/DX2 ! ! D5 D(2,1,5,11) -129.6203 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 179.9922 estimate D2E/DX2 ! ! D7 D(9,1,5,7) -0.0334 estimate D2E/DX2 ! ! D8 D(9,1,5,11) 50.395 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0499 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 179.9773 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0347 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -179.9371 estimate D2E/DX2 ! ! D13 D(2,3,4,12) 105.9536 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -179.9951 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 0.033 estimate D2E/DX2 ! ! D16 D(8,3,4,12) -74.0763 estimate D2E/DX2 ! ! D17 D(3,4,5,1) -0.007 estimate D2E/DX2 ! ! D18 D(3,4,5,7) -179.979 estimate D2E/DX2 ! ! D19 D(3,4,5,11) 87.8391 estimate D2E/DX2 ! ! D20 D(6,4,5,1) 179.9623 estimate D2E/DX2 ! ! D21 D(6,4,5,7) -0.0097 estimate D2E/DX2 ! ! D22 D(6,4,5,11) -92.1916 estimate D2E/DX2 ! ! D23 D(12,4,5,1) -92.0996 estimate D2E/DX2 ! ! D24 D(12,4,5,7) 87.9284 estimate D2E/DX2 ! ! D25 D(12,4,5,11) -4.2535 estimate D2E/DX2 ! ! D26 D(3,4,12,13) -166.0811 estimate D2E/DX2 ! ! D27 D(3,4,12,16) 74.2724 estimate D2E/DX2 ! ! D28 D(3,4,12,21) -38.6448 estimate D2E/DX2 ! ! D29 D(5,4,12,13) -57.4371 estimate D2E/DX2 ! ! D30 D(5,4,12,16) -177.0837 estimate D2E/DX2 ! ! D31 D(5,4,12,21) 69.9992 estimate D2E/DX2 ! ! D32 D(6,4,12,13) 70.1818 estimate D2E/DX2 ! ! D33 D(6,4,12,16) -49.4647 estimate D2E/DX2 ! ! D34 D(6,4,12,21) -162.3819 estimate D2E/DX2 ! ! D35 D(1,5,11,10) 167.9366 estimate D2E/DX2 ! ! D36 D(1,5,11,15) -75.3125 estimate D2E/DX2 ! ! D37 D(1,5,11,18) 35.8728 estimate D2E/DX2 ! ! D38 D(4,5,11,10) 64.9821 estimate D2E/DX2 ! ! D39 D(4,5,11,15) -178.267 estimate D2E/DX2 ! ! D40 D(4,5,11,18) -67.0818 estimate D2E/DX2 ! ! D41 D(7,5,11,10) -57.3688 estimate D2E/DX2 ! ! D42 D(7,5,11,15) 59.3821 estimate D2E/DX2 ! ! D43 D(7,5,11,18) 170.5673 estimate D2E/DX2 ! ! D44 D(13,10,11,5) -58.9489 estimate D2E/DX2 ! ! D45 D(13,10,11,15) 179.9986 estimate D2E/DX2 ! ! D46 D(13,10,11,18) 0.0032 estimate D2E/DX2 ! ! D47 D(14,10,11,5) 121.0511 estimate D2E/DX2 ! ! D48 D(14,10,11,15) -0.0014 estimate D2E/DX2 ! ! D49 D(14,10,11,18) -179.9968 estimate D2E/DX2 ! ! D50 D(11,10,13,12) 0.0118 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -179.9898 estimate D2E/DX2 ! ! D52 D(14,10,13,12) -179.9882 estimate D2E/DX2 ! ! D53 D(14,10,13,17) 0.0102 estimate D2E/DX2 ! ! D54 D(5,11,18,19) -63.7217 estimate D2E/DX2 ! ! D55 D(5,11,18,20) -178.4521 estimate D2E/DX2 ! ! D56 D(5,11,18,21) 58.9127 estimate D2E/DX2 ! ! D57 D(10,11,18,19) -122.6627 estimate D2E/DX2 ! ! D58 D(10,11,18,20) 122.6069 estimate D2E/DX2 ! ! D59 D(10,11,18,21) -0.0283 estimate D2E/DX2 ! ! D60 D(15,11,18,19) 57.3418 estimate D2E/DX2 ! ! D61 D(15,11,18,20) -57.3887 estimate D2E/DX2 ! ! D62 D(15,11,18,21) 179.9761 estimate D2E/DX2 ! ! D63 D(4,12,13,10) 67.8306 estimate D2E/DX2 ! ! D64 D(4,12,13,17) -112.1678 estimate D2E/DX2 ! ! D65 D(16,12,13,10) 179.9971 estimate D2E/DX2 ! ! D66 D(16,12,13,17) -0.0013 estimate D2E/DX2 ! ! D67 D(21,12,13,10) 0.0018 estimate D2E/DX2 ! ! D68 D(21,12,13,17) -179.9966 estimate D2E/DX2 ! ! D69 D(4,12,21,18) -70.0483 estimate D2E/DX2 ! ! D70 D(4,12,21,22) 52.5877 estimate D2E/DX2 ! ! D71 D(4,12,21,23) 167.3181 estimate D2E/DX2 ! ! D72 D(13,12,21,18) -0.027 estimate D2E/DX2 ! ! D73 D(13,12,21,22) 122.609 estimate D2E/DX2 ! ! D74 D(13,12,21,23) -122.6606 estimate D2E/DX2 ! ! D75 D(16,12,21,18) 179.9775 estimate D2E/DX2 ! ! D76 D(16,12,21,22) -57.3865 estimate D2E/DX2 ! ! D77 D(16,12,21,23) 57.3439 estimate D2E/DX2 ! ! D78 D(11,18,21,12) 0.0379 estimate D2E/DX2 ! ! D79 D(11,18,21,22) -121.9846 estimate D2E/DX2 ! ! D80 D(11,18,21,23) 122.0595 estimate D2E/DX2 ! ! D81 D(19,18,21,12) 122.0604 estimate D2E/DX2 ! ! D82 D(19,18,21,22) 0.0379 estimate D2E/DX2 ! ! D83 D(19,18,21,23) -115.918 estimate D2E/DX2 ! ! D84 D(20,18,21,12) -121.9838 estimate D2E/DX2 ! ! D85 D(20,18,21,22) 115.9937 estimate D2E/DX2 ! ! D86 D(20,18,21,23) 0.0378 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 -1.324081 1.523395 -1.311562 2 8 0 -2.165116 0.421257 -1.416567 3 6 0 -1.418765 -0.737994 -1.595922 4 6 0 0.016859 -0.310239 -1.603296 5 6 0 0.071471 0.994059 -1.439185 6 1 0 0.814262 -1.005248 -1.726867 7 1 0 0.924624 1.629945 -1.395158 8 8 0 -1.901903 -1.814848 -1.712429 9 8 0 -1.715730 2.631601 -1.153146 10 6 0 1.245782 1.207175 -0.118692 11 6 0 0.121631 1.896129 -0.118673 12 6 0 0.121623 -0.955269 -0.118538 13 6 0 1.245779 -0.266320 -0.118503 14 1 0 2.194680 1.707721 -0.118847 15 1 0 0.138370 2.970336 -0.118790 16 1 0 0.138357 -2.029476 -0.118445 17 1 0 2.194674 -0.766870 -0.118360 18 6 0 -1.251406 1.252666 -0.118388 19 1 0 -1.794839 1.612536 -0.986562 20 1 0 -1.794243 1.612094 0.750347 21 6 0 -1.251410 -0.311798 -0.118813 22 1 0 -1.794267 -0.671229 -0.987534 23 1 0 -1.794827 -0.671659 0.749375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390350 0.000000 3 C 2.281163 1.390349 0.000000 4 C 2.290294 2.308889 1.498014 0.000000 5 C 1.498016 2.308882 2.290279 1.315716 0.000000 6 H 3.337518 3.317815 2.252772 1.064969 2.152145 7 H 2.252780 3.317812 3.337501 2.152132 1.064969 8 O 3.411516 2.270899 1.186006 2.440780 3.443664 9 O 1.186003 2.270894 3.411511 3.443678 2.440789 10 C 2.850813 3.733145 3.614651 2.452926 1.779923 11 C 1.911020 3.014795 3.390234 2.661418 1.600000 12 C 3.107594 2.967975 2.145383 1.622204 2.355101 13 C 3.351216 3.713749 3.083024 1.927896 2.170658 14 H 3.719977 4.727249 4.606545 3.319436 2.600120 15 H 2.378047 3.672612 4.284659 3.602874 2.377729 16 H 4.023076 3.605163 2.505093 2.274933 3.300089 17 H 4.364709 4.701569 3.903968 2.675149 3.058339 18 C 1.225659 1.792031 2.484721 2.501223 1.887163 19 H 0.578950 1.319529 2.457182 2.712872 2.017547 20 H 2.116693 2.500231 3.341987 3.537668 2.942263 21 C 2.189946 1.748255 1.546448 1.952486 2.280057 22 H 2.267696 1.230904 0.718049 1.946704 2.541289 23 H 3.047512 2.454157 2.376182 2.991303 3.323775 6 7 8 9 10 6 H 0.000000 7 H 2.658280 0.000000 8 O 2.834292 4.467271 0.000000 9 O 4.467290 2.834317 4.485350 0.000000 10 C 2.768980 1.382477 4.645486 3.445234 0.000000 11 C 3.388808 1.531361 4.517311 2.233147 1.318474 12 C 1.751847 2.992975 2.715515 4.160758 2.437190 13 C 1.821828 2.308422 3.853108 4.270709 1.473495 14 H 3.442598 1.802238 5.632937 4.149052 1.072825 15 H 4.341430 2.010960 5.440624 2.149958 2.082090 16 H 2.023094 3.954690 2.597982 5.121901 3.420862 17 H 2.132992 2.997993 4.518988 5.283147 2.190262 18 C 3.457219 2.550997 3.517635 1.785436 2.497602 19 H 3.769384 2.750042 3.505041 1.035616 3.187929 20 H 4.448749 3.463488 4.221468 2.160750 3.187623 21 C 2.708083 3.183480 2.285151 3.154208 2.922883 22 H 2.731777 3.585238 1.358279 3.307912 3.677661 23 H 3.612534 4.158343 2.716400 3.812790 3.678160 11 12 13 14 15 11 C 0.000000 12 C 2.851398 0.000000 13 C 2.437190 1.318475 0.000000 14 H 2.081593 3.374770 2.190262 0.000000 15 H 1.074337 3.925641 3.420862 2.413008 0.000000 16 H 3.925641 1.074337 2.082091 4.265571 4.999812 17 H 3.374770 2.081594 1.072825 2.474590 4.265571 18 C 1.516336 2.600035 2.922883 3.476001 2.209495 19 H 2.122854 3.319626 3.678176 4.083901 2.516733 20 H 2.122839 3.319165 3.677645 4.083644 2.516985 21 C 2.600035 1.516336 2.497603 3.994244 3.564252 22 H 3.319174 2.122844 3.187639 4.725010 4.213170 23 H 3.319617 2.122849 3.187914 4.725613 4.213679 16 17 18 19 20 16 H 0.000000 17 H 2.413009 0.000000 18 C 3.564252 3.994244 0.000000 19 H 4.213683 4.725628 1.085611 0.000000 20 H 4.213166 4.724995 1.085616 1.736909 0.000000 21 C 2.209495 3.476001 1.564463 2.179763 2.179786 22 H 2.516979 4.083657 2.179790 2.283766 2.869459 23 H 2.516739 4.083888 2.179758 2.868977 2.283754 21 22 23 21 C 0.000000 22 H 1.085616 0.000000 23 H 1.085612 1.736910 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 -0.632757 -1.168065 -0.340990 2 8 0 0.695647 -1.460919 -0.053495 3 6 0 1.503905 -0.369124 -0.349762 4 6 0 0.588055 0.696219 -0.869675 5 6 0 -0.644327 0.235442 -0.864521 6 1 0 0.946543 1.650809 -1.176926 7 1 0 -1.543393 0.719916 -1.166390 8 8 0 2.679467 -0.364542 -0.192778 9 8 0 -1.521774 -1.935415 -0.175379 10 6 0 -1.569475 1.506409 -0.029731 11 6 0 -1.773526 0.238540 0.269014 12 6 0 0.795443 1.442113 0.555870 13 6 0 -0.241956 2.128400 0.118618 14 1 0 -2.372126 2.119842 -0.390844 15 1 0 -2.747521 -0.200352 0.155406 16 1 0 1.757037 1.910092 0.658498 17 1 0 -0.142726 3.164460 -0.141548 18 6 0 -0.684930 -0.683182 0.783468 19 1 0 -0.611893 -1.531114 0.109503 20 1 0 -1.003522 -1.082861 1.741235 21 6 0 0.724686 -0.022952 0.940388 22 1 0 1.445696 -0.566915 0.338050 23 1 0 1.054485 -0.119671 1.970160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6094664 1.3747465 0.8843580 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 962.9360031924 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= 1.18D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -603.075888079 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 1.9827 ********************************************************************** 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 -- -20.48278 -20.44809 -20.38702 -11.39231 -11.36129 Alpha occ. eigenvalues -- -11.28815 -11.27740 -11.23692 -11.23303 -11.22629 Alpha occ. eigenvalues -- -11.21591 -11.21477 -11.18943 -1.81453 -1.64918 Alpha occ. eigenvalues -- -1.43738 -1.38943 -1.25899 -1.19461 -1.16617 Alpha occ. eigenvalues -- -1.09796 -0.97941 -0.93111 -0.91461 -0.89726 Alpha occ. eigenvalues -- -0.85416 -0.78990 -0.75417 -0.73012 -0.71505 Alpha occ. eigenvalues -- -0.70874 -0.68678 -0.67684 -0.66142 -0.62701 Alpha occ. eigenvalues -- -0.61153 -0.60019 -0.56900 -0.51806 -0.50202 Alpha occ. eigenvalues -- -0.47603 -0.45089 -0.42982 -0.40224 -0.37833 Alpha occ. eigenvalues -- -0.33649 -0.26306 Alpha virt. eigenvalues -- 0.10638 0.14939 0.18589 0.20077 0.23387 Alpha virt. eigenvalues -- 0.24425 0.27133 0.28336 0.29620 0.30670 Alpha virt. eigenvalues -- 0.32688 0.33564 0.35145 0.38105 0.38685 Alpha virt. eigenvalues -- 0.39379 0.41671 0.43887 0.49365 0.50433 Alpha virt. eigenvalues -- 0.51775 0.55593 0.58025 0.60643 0.63918 Alpha virt. eigenvalues -- 0.68118 0.73277 0.76255 0.82003 0.83410 Alpha virt. eigenvalues -- 0.87125 0.88150 0.91083 0.91967 0.94520 Alpha virt. eigenvalues -- 0.96885 0.99528 1.01532 1.01982 1.03833 Alpha virt. eigenvalues -- 1.07806 1.09228 1.11280 1.13222 1.14819 Alpha virt. eigenvalues -- 1.16460 1.17482 1.22008 1.24164 1.25102 Alpha virt. eigenvalues -- 1.26254 1.28050 1.30232 1.32590 1.33996 Alpha virt. eigenvalues -- 1.36196 1.36998 1.37995 1.41768 1.44516 Alpha virt. eigenvalues -- 1.50868 1.57156 1.67038 1.72415 1.78681 Alpha virt. eigenvalues -- 1.83301 1.85753 1.89551 1.93560 1.98024 Alpha virt. eigenvalues -- 2.01084 2.03106 2.05437 2.10770 2.13422 Alpha virt. eigenvalues -- 2.18491 2.23051 2.32737 2.41595 2.47602 Alpha virt. eigenvalues -- 2.49549 2.58376 2.69663 2.78879 3.03702 Alpha virt. eigenvalues -- 3.19516 3.50362 3.88242 3.90649 4.20642 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.737302 0.043923 -0.026716 -0.135842 -0.179151 -0.000625 2 O 0.043923 9.708894 -0.157564 -0.046980 -0.034820 0.000389 3 C -0.026716 -0.157564 5.700904 -0.071131 -0.074340 -0.004771 4 C -0.135842 -0.046980 -0.071131 7.380396 -0.219511 0.409006 5 C -0.179151 -0.034820 -0.074340 -0.219511 7.745112 -0.013026 6 H -0.000625 0.000389 -0.004771 0.409006 -0.013026 0.386692 7 H 0.004087 0.000550 -0.001296 0.010861 0.416419 -0.002807 8 O -0.003172 -0.023508 0.343413 -0.054855 0.004317 -0.002002 9 O -0.424174 -0.025699 -0.003586 0.001600 -0.042525 0.000001 10 C 0.079275 -0.001053 0.008171 -0.121614 -0.660274 0.002783 11 C -0.378177 0.033089 0.007667 -0.032450 0.356942 0.003424 12 C 0.036138 0.038233 -0.214755 0.281787 -0.185530 -0.112468 13 C 0.022574 -0.001802 0.033513 -0.526267 -0.159200 -0.037638 14 H -0.001187 0.000006 -0.000054 0.004210 0.001679 0.000066 15 H -0.004086 0.000115 -0.000122 0.000495 -0.004896 0.000014 16 H -0.000629 0.000260 0.007334 -0.025169 0.005308 -0.002985 17 H -0.000212 0.000005 -0.000355 0.005087 0.005197 0.001259 18 C -0.496618 -0.300203 0.099019 0.046407 -0.702516 -0.000697 19 H -1.028066 -0.054446 -0.036963 -0.009039 0.008289 -0.000252 20 H -0.007164 -0.002675 0.001756 -0.001604 0.020670 0.000019 21 C 0.004228 -0.373861 -0.219319 -0.502864 -0.015012 0.016937 22 H -0.038310 -0.019851 -0.111762 -0.029871 0.012985 0.006721 23 H 0.003142 0.000907 -0.008558 0.022954 -0.001297 -0.000456 7 8 9 10 11 12 1 C 0.004087 -0.003172 -0.424174 0.079275 -0.378177 0.036138 2 O 0.000550 -0.023508 -0.025699 -0.001053 0.033089 0.038233 3 C -0.001296 0.343413 -0.003586 0.008171 0.007667 -0.214755 4 C 0.010861 -0.054855 0.001600 -0.121614 -0.032450 0.281787 5 C 0.416419 0.004317 -0.042525 -0.660274 0.356942 -0.185530 6 H -0.002807 -0.002002 0.000001 0.002783 0.003424 -0.112468 7 H 0.456374 0.000004 -0.002351 -0.168044 -0.164772 0.010871 8 O 0.000004 8.418784 0.000000 -0.000001 -0.000090 0.018827 9 O -0.002351 0.000000 8.814215 0.006042 0.013170 -0.000387 10 C -0.168044 -0.000001 0.006042 6.421651 -0.090364 -0.147451 11 C -0.164772 -0.000090 0.013170 -0.090364 6.465831 0.018214 12 C 0.010871 0.018827 -0.000387 -0.147451 0.018214 6.266435 13 C -0.025504 0.000243 0.000000 0.705058 -0.158060 0.124434 14 H 0.001425 0.000000 0.000018 0.394508 -0.047550 0.001116 15 H -0.005140 0.000000 0.002662 -0.048103 0.418917 -0.000687 16 H -0.000029 0.007213 0.000001 0.002113 -0.000590 0.405984 17 H 0.000169 0.000006 0.000000 -0.024155 0.002635 -0.049903 18 C 0.031841 0.006229 -0.277363 0.014316 -0.066420 -0.065365 19 H 0.006467 -0.000419 0.569820 0.006286 -0.075351 0.005418 20 H -0.000809 0.000023 -0.014513 -0.001383 -0.033973 0.001326 21 C -0.001438 -0.205125 0.026325 0.018974 -0.046979 -0.101227 22 H -0.000663 0.185645 0.001368 0.002928 0.000775 -0.028909 23 H 0.000016 0.000145 -0.000028 -0.000296 0.001256 -0.031637 13 14 15 16 17 18 1 C 0.022574 -0.001187 -0.004086 -0.000629 -0.000212 -0.496618 2 O -0.001802 0.000006 0.000115 0.000260 0.000005 -0.300203 3 C 0.033513 -0.000054 -0.000122 0.007334 -0.000355 0.099019 4 C -0.526267 0.004210 0.000495 -0.025169 0.005087 0.046407 5 C -0.159200 0.001679 -0.004896 0.005308 0.005197 -0.702516 6 H -0.037638 0.000066 0.000014 -0.002985 0.001259 -0.000697 7 H -0.025504 0.001425 -0.005140 -0.000029 0.000169 0.031841 8 O 0.000243 0.000000 0.000000 0.007213 0.000006 0.006229 9 O 0.000000 0.000018 0.002662 0.000001 0.000000 -0.277363 10 C 0.705058 0.394508 -0.048103 0.002113 -0.024155 0.014316 11 C -0.158060 -0.047550 0.418917 -0.000590 0.002635 -0.066420 12 C 0.124434 0.001116 -0.000687 0.405984 -0.049903 -0.065365 13 C 5.920089 -0.018565 0.002279 -0.032788 0.403149 0.021512 14 H -0.018565 0.384949 -0.000824 -0.000001 -0.000003 0.000711 15 H 0.002279 -0.000824 0.333493 0.000001 0.000002 -0.034777 16 H -0.032788 -0.000001 0.000001 0.357769 -0.001563 0.002442 17 H 0.403149 -0.000003 0.000002 -0.001563 0.401481 -0.000341 18 C 0.021512 0.000711 -0.034777 0.002442 -0.000341 7.964070 19 H 0.005508 -0.000169 -0.001047 0.000013 -0.000026 -0.136400 20 H -0.000126 0.000030 -0.000293 0.000014 0.000002 0.419853 21 C -0.026816 -0.000039 0.001710 -0.036239 0.002120 -0.241418 22 H 0.009229 -0.000004 -0.000022 0.002209 -0.000078 0.004744 23 H -0.001151 0.000008 0.000015 -0.001604 0.000037 -0.025709 19 20 21 22 23 1 C -1.028066 -0.007164 0.004228 -0.038310 0.003142 2 O -0.054446 -0.002675 -0.373861 -0.019851 0.000907 3 C -0.036963 0.001756 -0.219319 -0.111762 -0.008558 4 C -0.009039 -0.001604 -0.502864 -0.029871 0.022954 5 C 0.008289 0.020670 -0.015012 0.012985 -0.001297 6 H -0.000252 0.000019 0.016937 0.006721 -0.000456 7 H 0.006467 -0.000809 -0.001438 -0.000663 0.000016 8 O -0.000419 0.000023 -0.205125 0.185645 0.000145 9 O 0.569820 -0.014513 0.026325 0.001368 -0.000028 10 C 0.006286 -0.001383 0.018974 0.002928 -0.000296 11 C -0.075351 -0.033973 -0.046979 0.000775 0.001256 12 C 0.005418 0.001326 -0.101227 -0.028909 -0.031637 13 C 0.005508 -0.000126 -0.026816 0.009229 -0.001151 14 H -0.000169 0.000030 -0.000039 -0.000004 0.000008 15 H -0.001047 -0.000293 0.001710 -0.000022 0.000015 16 H 0.000013 0.000014 -0.036239 0.002209 -0.001604 17 H -0.000026 0.000002 0.002120 -0.000078 0.000037 18 C -0.136400 0.419853 -0.241418 0.004744 -0.025709 19 H 1.633036 -0.035448 0.036148 0.024792 -0.002763 20 H -0.035448 0.351711 -0.037800 0.000754 -0.001737 21 C 0.036148 -0.037800 7.925250 -0.198842 0.390206 22 H 0.024792 0.000754 -0.198842 0.835179 -0.035075 23 H -0.002763 -0.001737 0.390206 -0.035075 0.357723 Mulliken charges: 1 1 C 0.793460 2 O -0.783912 3 C 0.729515 4 C -0.385604 5 C -0.284821 6 H 0.350418 7 H 0.433767 8 O -0.695675 9 O -0.644596 10 C -0.399366 11 C -0.227146 12 C -0.270465 13 C -0.259669 14 H 0.279671 15 H 0.340294 16 H 0.310938 17 H 0.255488 18 C -0.263320 19 H 0.084613 20 H 0.341367 21 C -0.414917 22 H 0.376059 23 H 0.333900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.878073 2 O -0.783912 3 C 1.105574 4 C -0.035185 5 C 0.148946 8 O -0.695675 9 O -0.644596 10 C -0.119695 11 C 0.113148 12 C 0.040474 13 C -0.004181 18 C 0.078047 21 C -0.081017 Electronic spatial extent (au): = 1405.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8256 Y= 4.5066 Z= 2.0391 Tot= 6.2532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8657 YY= -82.1888 ZZ= -74.5965 XY= 1.5356 XZ= 2.7515 YZ= -5.2727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9820 YY= -1.3051 ZZ= 6.2872 XY= 1.5356 XZ= 2.7515 YZ= -5.2727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.5679 YYY= 12.4826 ZZZ= 13.5132 XYY= 16.1783 XXY= 17.5144 XXZ= 4.5201 XZZ= 5.7917 YZZ= -13.2628 YYZ= -5.4392 XYZ= 7.1339 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -911.8542 YYYY= -743.0112 ZZZZ= -221.5709 XXXY= 12.5534 XXXZ= 20.9413 YYYX= 1.2969 YYYZ= -26.3310 ZZZX= 0.0275 ZZZY= -5.5018 XXYY= -268.1129 XXZZ= -171.4572 YYZZ= -163.0317 XXYZ= -13.6435 YYXZ= 4.5118 ZZXY= 7.0883 N-N= 9.629360031924D+02 E-N=-3.342839305803D+03 KE= 6.136672255773D+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 1.598414679 -0.441492584 -1.371593628 2 8 -0.309769725 0.116678827 -0.383064754 3 6 0.471506537 -0.052885140 -0.726179584 4 6 -0.002955159 -0.173595381 -0.070853190 5 6 -0.014985051 0.214858377 -0.205186021 6 1 -0.002793056 0.011579792 -0.101735648 7 1 0.000555545 0.008924221 -0.186233075 8 8 -0.059557505 -0.179477646 -0.112856501 9 8 -0.128390141 0.458787070 -0.157144141 10 6 0.194429218 -0.193777971 0.216892843 11 6 -0.038070899 -0.002568537 0.121808520 12 6 -0.088097611 -0.025853066 0.000485687 13 6 0.197967526 0.164864624 0.163369897 14 1 0.004788453 -0.002234836 -0.000503516 15 1 -0.000632500 -0.008517035 -0.017512198 16 1 -0.002424826 0.002724894 0.001216231 17 1 0.000916176 0.003722472 0.003614518 18 6 0.185906769 -0.179502994 0.583883802 19 1 -1.670008857 0.321435126 1.129861090 20 1 -0.027421820 -0.001981748 -0.031750794 21 6 0.112913798 -0.028321285 0.324323590 22 1 -0.398131395 -0.010672937 0.840251137 23 1 -0.024160156 -0.002694244 -0.021094267 ------------------------------------------------------------------- Cartesian Forces: Max 1.670008857 RMS 0.415502066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.204346209 RMS 0.562353754 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00502 0.00976 0.01010 0.01331 0.01542 Eigenvalues --- 0.01703 0.02116 0.02552 0.02621 0.02648 Eigenvalues --- 0.03024 0.03271 0.03421 0.03609 0.03950 Eigenvalues --- 0.04214 0.04548 0.04934 0.05189 0.06200 Eigenvalues --- 0.07078 0.07701 0.08128 0.08765 0.08765 Eigenvalues --- 0.09150 0.11193 0.11563 0.12561 0.13359 Eigenvalues --- 0.15223 0.16000 0.16000 0.16442 0.19482 Eigenvalues --- 0.19748 0.20391 0.22972 0.24468 0.25000 Eigenvalues --- 0.25000 0.28557 0.29869 0.30399 0.30905 Eigenvalues --- 0.32147 0.35324 0.35324 0.35325 0.35325 Eigenvalues --- 0.36687 0.36687 0.36875 0.36875 0.37873 Eigenvalues --- 0.37873 0.41812 0.45835 0.50483 0.54924 Eigenvalues --- 0.60027 1.12181 1.12183 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- first point. Steepest descent instead of Quadratic search. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.114 Iteration 1 RMS(Cart)= 0.11110323 RMS(Int)= 0.00344873 Iteration 2 RMS(Cart)= 0.00451970 RMS(Int)= 0.00061954 Iteration 3 RMS(Cart)= 0.00001030 RMS(Int)= 0.00061950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 0.00691 0.00000 0.00039 0.00109 2.62847 R2 2.83084 -1.16316 0.00000 -0.06633 -0.06659 2.76425 R3 2.24122 0.45010 0.00000 0.02567 0.02567 2.26689 R4 2.62738 -0.10434 0.00000 -0.00595 -0.00525 2.62213 R5 2.83084 -0.27895 0.00000 -0.01591 -0.01618 2.81465 R6 2.24123 0.19831 0.00000 0.01131 0.01131 2.25254 R7 2.48634 0.43366 0.00000 0.02473 0.02444 2.51078 R8 2.01250 0.00216 0.00000 0.00012 0.00012 2.01262 R9 3.06552 1.19678 0.00000 0.06825 0.06824 3.13376 R10 2.01250 -0.00193 0.00000 -0.00011 -0.00011 2.01239 R11 3.02356 1.56390 0.00000 0.08918 0.08966 3.11322 R12 2.49156 0.06292 0.00000 0.00359 0.00403 2.49558 R13 2.78450 -0.55360 0.00000 -0.03157 -0.03084 2.75367 R14 2.02734 0.00319 0.00000 0.00018 0.00018 2.02753 R15 2.03020 -0.00852 0.00000 -0.00049 -0.00049 2.02972 R16 2.86546 1.28886 0.00000 0.07350 0.07303 2.93849 R17 2.49156 -0.11152 0.00000 -0.00636 -0.00603 2.48552 R18 2.03020 -0.00276 0.00000 -0.00016 -0.00016 2.03005 R19 2.86546 0.71062 0.00000 0.04052 0.03996 2.90542 R20 2.02734 -0.00093 0.00000 -0.00005 -0.00005 2.02729 R21 2.05151 0.03896 0.00000 0.00222 0.00222 2.05373 R22 2.05152 -0.01235 0.00000 -0.00070 -0.00070 2.05081 R23 2.95641 0.50388 0.00000 0.02873 0.02747 2.98387 R24 2.05152 -0.46976 0.00000 -0.02679 -0.02679 2.02473 R25 2.05151 -0.00388 0.00000 -0.00022 -0.00022 2.05129 A1 1.85146 0.44374 0.00000 0.02530 0.02475 1.87621 A2 2.15440 -0.18674 0.00000 -0.01065 -0.01040 2.14401 A3 2.27732 -0.25704 0.00000 -0.01466 -0.01440 2.26292 A4 1.92407 -0.26785 0.00000 -0.01527 -0.01477 1.90929 A5 1.85147 -0.00757 0.00000 -0.00043 -0.00098 1.85049 A6 2.15441 0.03458 0.00000 0.00197 0.00221 2.15662 A7 2.27731 -0.02712 0.00000 -0.00155 -0.00131 2.27600 A8 1.89889 -0.00403 0.00000 -0.00023 -0.00013 1.89875 A9 2.13151 -0.20779 0.00000 -0.01185 -0.01131 2.12020 A10 1.51461 0.98382 0.00000 0.05610 0.05675 1.57136 A11 2.25279 0.21162 0.00000 0.01207 0.01117 2.26396 A12 1.85181 -0.24928 0.00000 -0.01422 -0.01450 1.83731 A13 1.36776 -0.32115 0.00000 -0.01831 -0.01802 1.34973 A14 1.89890 -0.16438 0.00000 -0.00937 -0.00890 1.89001 A15 2.13152 -0.14159 0.00000 -0.00807 -0.00804 2.12348 A16 1.32809 0.90287 0.00000 0.05149 0.05255 1.38064 A17 2.25276 0.30577 0.00000 0.01744 0.01662 2.26939 A18 2.29581 -0.56862 0.00000 -0.03243 -0.03249 2.26333 A19 1.16378 -0.16271 0.00000 -0.00928 -0.00867 1.15511 A20 2.12062 0.14643 0.00000 0.00835 0.00696 2.12758 A21 2.10636 -0.06894 0.00000 -0.00393 -0.00326 2.10310 A22 2.05621 -0.07748 0.00000 -0.00442 -0.00374 2.05246 A23 1.29960 -1.22358 0.00000 -0.06977 -0.07091 1.22868 A24 2.17017 -0.31602 0.00000 -0.01802 -0.01928 2.15089 A25 1.30002 2.20435 0.00000 0.12570 0.12636 1.42638 A26 2.10504 -0.05895 0.00000 -0.00336 -0.00428 2.10076 A27 2.15352 0.32552 0.00000 0.01856 0.01961 2.17313 A28 2.02463 -0.26661 0.00000 -0.01520 -0.01595 2.00868 A29 1.41751 -1.19701 0.00000 -0.06826 -0.06933 1.34819 A30 1.98085 -0.36847 0.00000 -0.02101 -0.02150 1.95936 A31 1.34141 2.16977 0.00000 0.12373 0.12412 1.46553 A32 2.10504 -0.03606 0.00000 -0.00206 -0.00305 2.10199 A33 2.15352 0.20178 0.00000 0.01151 0.01269 2.16621 A34 2.02463 -0.16568 0.00000 -0.00945 -0.01015 2.01448 A35 2.12062 -0.02709 0.00000 -0.00154 -0.00305 2.11757 A36 2.05621 0.00978 0.00000 0.00056 0.00129 2.05749 A37 2.10636 0.01732 0.00000 0.00099 0.00172 2.10808 A38 1.88857 1.06967 0.00000 0.06100 0.06095 1.94952 A39 1.88854 0.02257 0.00000 0.00129 0.00151 1.89006 A40 2.00905 -0.74534 0.00000 -0.04250 -0.04238 1.96667 A41 1.85448 -0.62893 0.00000 -0.03586 -0.03599 1.81849 A42 1.90845 -0.12835 0.00000 -0.00732 -0.00667 1.90178 A43 1.90848 0.41040 0.00000 0.02340 0.02337 1.93184 A44 2.00905 0.09866 0.00000 0.00563 0.00538 2.01442 A45 1.88855 0.50024 0.00000 0.02853 0.02880 1.91735 A46 1.88856 -0.33388 0.00000 -0.01904 -0.01904 1.86952 A47 1.90848 -0.29052 0.00000 -0.01657 -0.01689 1.89159 A48 1.90844 0.20012 0.00000 0.01141 0.01171 1.92015 A49 1.85448 -0.19774 0.00000 -0.01128 -0.01115 1.84333 D1 0.00080 0.09717 0.00000 0.00554 0.00543 0.00623 D2 -3.14104 -0.06781 0.00000 -0.00387 -0.00402 3.13813 D3 -0.00040 -0.06292 0.00000 -0.00359 -0.00340 -0.00381 D4 3.14074 -0.48574 0.00000 -0.02770 -0.02735 3.11340 D5 -2.26230 0.31768 0.00000 0.01812 0.01745 -2.24485 D6 3.14146 0.11807 0.00000 0.00673 0.00691 -3.13482 D7 -0.00058 -0.30475 0.00000 -0.01738 -0.01703 -0.01761 D8 0.87956 0.49866 0.00000 0.02844 0.02776 0.90732 D9 -0.00087 -0.09334 0.00000 -0.00532 -0.00523 -0.00610 D10 3.14120 0.11050 0.00000 0.00630 0.00651 -3.13548 D11 0.00061 0.05233 0.00000 0.00298 0.00310 0.00371 D12 -3.14050 0.44171 0.00000 0.02519 0.02506 -3.11544 D13 1.84924 0.12113 0.00000 0.00691 0.00738 1.85662 D14 -3.14151 -0.17127 0.00000 -0.00977 -0.00974 3.13194 D15 0.00058 0.21811 0.00000 0.01244 0.01222 0.01279 D16 -1.29287 -0.10247 0.00000 -0.00584 -0.00546 -1.29834 D17 -0.00012 0.00636 0.00000 0.00036 0.00017 0.00005 D18 -3.14123 0.46776 0.00000 0.02667 0.02679 -3.11444 D19 1.53308 0.92573 0.00000 0.05279 0.05330 1.58638 D20 3.14093 -0.41857 0.00000 -0.02387 -0.02418 3.11675 D21 -0.00017 0.04283 0.00000 0.00244 0.00244 0.00227 D22 -1.60905 0.50080 0.00000 0.02856 0.02895 -1.58009 D23 -1.60744 -0.98558 0.00000 -0.05620 -0.05695 -1.66439 D24 1.53464 -0.52418 0.00000 -0.02989 -0.03033 1.50431 D25 -0.07424 -0.06621 0.00000 -0.00378 -0.00382 -0.07805 D26 -2.89866 -0.74590 0.00000 -0.04253 -0.04043 -2.93909 D27 1.29630 -0.18737 0.00000 -0.01068 -0.01065 1.28565 D28 -0.67448 -0.84187 0.00000 -0.04801 -0.04761 -0.72209 D29 -1.00247 -0.47853 0.00000 -0.02729 -0.02523 -1.02769 D30 -3.09069 0.07999 0.00000 0.00456 0.00455 -3.08614 D31 1.22172 -0.57451 0.00000 -0.03276 -0.03241 1.18930 D32 1.22490 -0.31487 0.00000 -0.01796 -0.01621 1.20869 D33 -0.86332 0.24366 0.00000 0.01389 0.01357 -0.84975 D34 -2.83410 -0.41085 0.00000 -0.02343 -0.02339 -2.85749 D35 2.93105 1.25728 0.00000 0.07170 0.06949 3.00054 D36 -1.31445 0.41075 0.00000 0.02342 0.02307 -1.29138 D37 0.62610 1.47618 0.00000 0.08418 0.08344 0.70954 D38 1.13415 0.67909 0.00000 0.03873 0.03717 1.17132 D39 -3.11135 -0.16744 0.00000 -0.00955 -0.00925 -3.12060 D40 -1.17080 0.89799 0.00000 0.05121 0.05112 -1.11968 D41 -1.00127 0.42543 0.00000 0.02426 0.02274 -0.97854 D42 1.03641 -0.42110 0.00000 -0.02401 -0.02368 1.01273 D43 2.97696 0.64433 0.00000 0.03674 0.03669 3.01365 D44 -1.02885 -1.13395 0.00000 -0.06466 -0.06453 -1.09339 D45 3.14157 -0.12460 0.00000 -0.00711 -0.00697 3.13460 D46 0.00006 0.56704 0.00000 0.03234 0.03258 0.03264 D47 2.11274 -0.95387 0.00000 -0.05439 -0.05435 2.05839 D48 -0.00002 0.05548 0.00000 0.00316 0.00322 0.00319 D49 -3.14154 0.74712 0.00000 0.04260 0.04277 -3.09876 D50 0.00021 0.00834 0.00000 0.00048 0.00059 0.00079 D51 -3.14141 0.18717 0.00000 0.01067 0.01067 -3.13074 D52 -3.14139 -0.16675 0.00000 -0.00951 -0.00932 3.13248 D53 0.00018 0.01208 0.00000 0.00069 0.00077 0.00095 D54 -1.11215 -0.58607 0.00000 -0.03342 -0.03414 -1.14629 D55 -3.11458 -0.41036 0.00000 -0.02340 -0.02436 -3.13893 D56 1.02822 -0.44746 0.00000 -0.02552 -0.02687 1.00135 D57 -2.14087 -0.70539 0.00000 -0.04022 -0.03940 -2.18027 D58 2.13989 -0.52969 0.00000 -0.03021 -0.02963 2.11027 D59 -0.00049 -0.56679 0.00000 -0.03232 -0.03213 -0.03263 D60 1.00080 -0.04309 0.00000 -0.00246 -0.00172 0.99908 D61 -1.00162 0.13262 0.00000 0.00756 0.00806 -0.99356 D62 3.14118 0.09551 0.00000 0.00545 0.00555 -3.13646 D63 1.18387 1.20338 0.00000 0.06862 0.06840 1.25227 D64 -1.95770 1.01946 0.00000 0.05813 0.05802 -1.89967 D65 3.14154 0.08233 0.00000 0.00469 0.00465 -3.13700 D66 -0.00002 -0.10159 0.00000 -0.00579 -0.00573 -0.00575 D67 0.00003 -0.54653 0.00000 -0.03117 -0.03115 -0.03112 D68 -3.14153 -0.73045 0.00000 -0.04165 -0.04153 3.10012 D69 -1.22257 0.42225 0.00000 0.02408 0.02514 -1.19743 D70 0.91783 0.49573 0.00000 0.02827 0.02930 0.94713 D71 2.92025 0.34956 0.00000 0.01993 0.02085 2.94110 D72 -0.00047 0.48148 0.00000 0.02746 0.02721 0.02674 D73 2.13993 0.55495 0.00000 0.03165 0.03137 2.17130 D74 -2.14083 0.40879 0.00000 0.02331 0.02292 -2.11791 D75 3.14120 -0.12071 0.00000 -0.00688 -0.00696 3.13424 D76 -1.00158 -0.04724 0.00000 -0.00269 -0.00280 -1.00439 D77 1.00084 -0.19340 0.00000 -0.01103 -0.01126 0.98958 D78 0.00066 0.05499 0.00000 0.00314 0.00314 0.00380 D79 -2.12903 -0.44643 0.00000 -0.02546 -0.02534 -2.15437 D80 2.13034 -0.15853 0.00000 -0.00904 -0.00900 2.12134 D81 2.13036 0.83152 0.00000 0.04742 0.04751 2.17786 D82 0.00066 0.33010 0.00000 0.01882 0.01903 0.01969 D83 -2.02315 0.61800 0.00000 0.03524 0.03537 -1.98778 D84 -2.12902 0.23554 0.00000 0.01343 0.01350 -2.11552 D85 2.02447 -0.26587 0.00000 -0.01516 -0.01498 2.00949 D86 0.00066 0.02203 0.00000 0.00126 0.00136 0.00202 Item Value Threshold Converged? Maximum Force 2.204346 0.000450 NO RMS Force 0.562354 0.000300 NO Maximum Displacement 0.488629 0.001800 NO RMS Displacement 0.111920 0.001200 NO Predicted change in Energy=-2.871049D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250257 1.513306 -1.491841 2 8 0 -2.104809 0.431263 -1.675138 3 6 0 -1.358867 -0.735575 -1.761195 4 6 0 0.066104 -0.323501 -1.626608 5 6 0 0.117367 0.994827 -1.469500 6 1 0 0.857979 -1.033540 -1.682070 7 1 0 0.958194 1.639979 -1.365459 8 8 0 -1.839067 -1.814169 -1.925161 9 8 0 -1.642715 2.642298 -1.390062 10 6 0 1.221683 1.194440 -0.150799 11 6 0 0.101407 1.890807 -0.087094 12 6 0 0.102654 -0.948110 -0.090857 13 6 0 1.223569 -0.262735 -0.152342 14 1 0 2.170868 1.692754 -0.194267 15 1 0 0.129121 2.964512 -0.081101 16 1 0 0.120979 -2.022205 -0.088671 17 1 0 2.171469 -0.763220 -0.195850 18 6 0 -1.317890 1.267192 0.034009 19 1 0 -1.977663 1.613190 -0.757250 20 1 0 -1.776699 1.638898 0.944549 21 6 0 -1.291920 -0.311575 0.026779 22 1 0 -1.917753 -0.656107 -0.771729 23 1 0 -1.742229 -0.694764 0.937101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.390925 0.000000 3 C 2.267557 1.387569 0.000000 4 C 2.263809 2.298888 1.489450 0.000000 5 C 1.462776 2.301729 2.293174 1.328646 0.000000 6 H 3.311687 3.305119 2.238180 1.065034 2.169785 7 H 2.215689 3.307398 3.341951 2.172390 1.064911 8 O 3.406839 2.274884 1.191990 2.437396 3.453364 9 O 1.199585 2.276725 3.410035 3.431032 2.412127 10 C 2.830292 3.737859 3.602440 2.411954 1.731569 11 C 1.985653 3.085375 3.439898 2.697130 1.647446 12 C 3.138741 3.047213 2.229629 1.658314 2.382410 13 C 3.326920 3.725405 3.079117 1.875334 2.130740 14 H 3.663331 4.697419 4.561916 3.247602 2.515986 15 H 2.449260 3.734802 4.327525 3.633676 2.409865 16 H 4.043391 3.672944 2.577343 2.292129 3.318009 17 H 4.309336 4.679918 3.861909 2.583212 2.988687 18 C 1.547051 2.058933 2.689892 2.683914 2.096350 19 H 1.038615 1.501877 2.628215 2.946785 2.297569 20 H 2.495778 2.903239 3.624053 3.722604 3.135274 21 C 2.374475 2.027096 1.838779 2.139640 2.435493 22 H 2.381274 1.426013 1.139172 2.185665 2.711859 23 H 3.319242 2.867611 2.725699 3.159194 3.479158 6 7 8 9 10 6 H 0.000000 7 H 2.694066 0.000000 8 O 2.818250 4.479852 0.000000 9 O 4.455393 2.787468 4.492770 0.000000 10 C 2.727814 1.320352 4.644166 3.440470 0.000000 11 C 3.415868 1.559235 4.568454 2.303134 1.320606 12 C 1.763455 3.009113 2.808026 4.198247 2.417920 13 C 1.751532 2.272091 3.863881 4.264593 1.457178 14 H 3.371930 1.686728 5.601257 4.107916 1.072921 15 H 4.367924 2.022703 5.487269 2.226343 2.081274 16 H 2.014832 3.967708 2.694022 5.153817 3.400326 17 H 2.001794 2.935198 4.492150 5.250876 2.176363 18 C 3.601764 2.697784 3.688463 2.006092 2.547327 19 H 3.987648 2.998315 3.623536 1.253677 3.283131 20 H 4.580675 3.579913 4.490300 2.544636 3.222983 21 C 2.839624 3.287842 2.523337 3.294823 2.935611 22 H 2.945482 3.727680 1.636370 3.367114 3.696774 23 H 3.706198 4.247951 3.074897 4.069591 3.679319 11 12 13 14 15 11 C 0.000000 12 C 2.838919 0.000000 13 C 2.429248 1.315283 0.000000 14 H 2.081677 3.355945 2.173263 0.000000 15 H 1.074080 3.912724 3.408521 2.408092 0.000000 16 H 3.913061 1.074254 2.077376 4.244304 4.986730 17 H 3.367617 2.079713 1.072797 2.455974 4.252098 18 C 1.554981 2.634596 2.972275 3.522023 2.233380 19 H 2.201979 3.366312 3.759374 4.187313 2.592642 20 H 2.157552 3.361047 3.717659 4.108904 2.537984 21 C 2.608604 1.537482 2.522331 4.007131 3.572638 22 H 3.321521 2.151952 3.225878 4.750519 4.216105 23 H 3.336637 2.127081 3.188964 4.721500 4.234264 16 17 18 19 20 16 H 0.000000 17 H 2.408535 0.000000 18 C 3.592426 4.043641 0.000000 19 H 4.250576 4.814332 1.086787 0.000000 20 H 4.251164 4.760117 1.085243 1.713816 0.000000 21 C 2.221681 3.499802 1.578997 2.188530 2.209447 22 H 2.547395 4.130962 2.169822 2.270134 2.869242 23 H 2.507160 4.074960 2.201115 2.872787 2.333928 21 22 23 21 C 0.000000 22 H 1.071440 0.000000 23 H 1.085494 1.718256 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 -0.598388 -1.176699 -0.415170 2 8 0 0.726349 -1.489979 -0.129513 3 6 0 1.526435 -0.385477 -0.385022 4 6 0 0.609805 0.682087 -0.873445 5 6 0 -0.631134 0.207542 -0.886890 6 1 0 0.975954 1.638281 -1.166575 7 1 0 -1.538757 0.672123 -1.194168 8 8 0 2.708470 -0.378269 -0.231457 9 8 0 -1.495719 -1.961676 -0.282452 10 6 0 -1.548743 1.475701 -0.146555 11 6 0 -1.786691 0.251024 0.286513 12 6 0 0.758767 1.474317 0.575756 13 6 0 -0.242745 2.104776 0.001765 14 1 0 -2.325485 2.047689 -0.616301 15 1 0 -2.760726 -0.186397 0.170038 16 1 0 1.714478 1.953364 0.681357 17 1 0 -0.123647 3.106105 -0.364360 18 6 0 -0.748700 -0.638638 1.027488 19 1 0 -0.616670 -1.597895 0.534030 20 1 0 -1.152811 -0.894013 2.001773 21 6 0 0.659112 0.061330 1.173575 22 1 0 1.399838 -0.574032 0.731281 23 1 0 0.928723 0.138382 2.222227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5211023 1.3081909 0.8814615 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 934.8766276930 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= 1.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.012869 0.009818 -0.002094 Ang= 1.87 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -604.422950079 A.U. after 19 cycles NFock= 19 Conv=0.55D-08 -V/T= 1.9912 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 0.092003442 -0.074453404 -0.176225541 2 8 -0.090507329 0.018136303 -0.248230130 3 6 0.057711755 -0.010225601 -0.180416574 4 6 -0.043739408 -0.167405062 -0.054749327 5 6 -0.051298546 0.178162867 -0.186947388 6 1 0.000208779 0.009171216 -0.102052318 7 1 0.006677463 0.013782805 -0.191653951 8 8 -0.010997004 -0.051050239 -0.049248541 9 8 -0.060866772 0.258778163 -0.156343534 10 6 0.190086836 -0.196172256 0.231257650 11 6 -0.091931189 -0.001112288 0.099824313 12 6 -0.119622745 -0.017301022 -0.018489787 13 6 0.219571257 0.158988165 0.190644184 14 1 0.003370764 -0.000548452 0.000176294 15 1 -0.003256337 -0.007147860 -0.018722121 16 1 -0.002581768 0.001884853 0.001328071 17 1 0.000643577 0.003805508 0.004471270 18 6 0.081383107 -0.122781019 0.264037498 19 1 -0.136751368 0.021970652 0.176678290 20 1 -0.019199847 0.004154910 -0.015024564 21 6 0.027622254 -0.006805302 0.234179111 22 1 -0.039371249 -0.019065261 0.192829521 23 1 -0.009155673 0.005232325 0.002677574 ------------------------------------------------------------------- Cartesian Forces: Max 0.264037498 RMS 0.114855637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.575442382 RMS 0.141753974 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.35D+00 DEPred=-2.87D+00 R= 4.69D-01 Trust test= 4.69D-01 RLast= 4.05D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.352 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.16744. Iteration 1 RMS(Cart)= 0.13116183 RMS(Int)= 0.00484253 Iteration 2 RMS(Cart)= 0.00610924 RMS(Int)= 0.00156201 Iteration 3 RMS(Cart)= 0.00002100 RMS(Int)= 0.00156195 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00156195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62847 0.05238 0.00127 0.00000 0.00290 2.63137 R2 2.76425 0.09197 -0.07774 0.00000 -0.07835 2.68590 R3 2.26689 0.25020 0.02996 0.00000 0.02996 2.29685 R4 2.62213 0.03081 -0.00613 0.00000 -0.00447 2.61765 R5 2.81465 0.03332 -0.01889 0.00000 -0.01956 2.79509 R6 2.25254 0.05740 0.01320 0.00000 0.01320 2.26574 R7 2.51078 0.21824 0.02853 0.00000 0.02741 2.53819 R8 2.01262 -0.00064 0.00014 0.00000 0.00014 2.01277 R9 3.13376 0.53676 0.07966 0.00000 0.07942 3.21318 R10 2.01239 -0.00510 -0.00013 0.00000 -0.00013 2.01226 R11 3.11322 0.57544 0.10467 0.00000 0.10559 3.21882 R12 2.49558 0.16581 0.00470 0.00000 0.00579 2.50137 R13 2.75367 -0.19043 -0.03600 0.00000 -0.03418 2.71949 R14 2.02753 0.00272 0.00021 0.00000 0.00021 2.02774 R15 2.02972 -0.00733 -0.00057 0.00000 -0.00057 2.02915 R16 2.93849 0.15179 0.08526 0.00000 0.08431 3.02280 R17 2.48552 0.15454 -0.00704 0.00000 -0.00623 2.47930 R18 2.03005 -0.00193 -0.00018 0.00000 -0.00018 2.02986 R19 2.90542 0.05880 0.04665 0.00000 0.04554 2.95096 R20 2.02729 -0.00139 -0.00006 0.00000 -0.00006 2.02723 R21 2.05373 -0.03862 0.00259 0.00000 0.00259 2.05632 R22 2.05081 -0.00307 -0.00082 0.00000 -0.00082 2.04999 R23 2.98387 0.03338 0.03206 0.00000 0.02940 3.01327 R24 2.02473 -0.11458 -0.03127 0.00000 -0.03127 1.99346 R25 2.05129 0.00420 -0.00026 0.00000 -0.00026 2.05103 A1 1.87621 0.05710 0.02890 0.00000 0.02752 1.90373 A2 2.14401 -0.01686 -0.01214 0.00000 -0.01151 2.13249 A3 2.26292 -0.04152 -0.01682 0.00000 -0.01618 2.24674 A4 1.90929 -0.02282 -0.01725 0.00000 -0.01608 1.89321 A5 1.85049 0.05024 -0.00114 0.00000 -0.00247 1.84802 A6 2.15662 -0.01416 0.00258 0.00000 0.00314 2.15975 A7 2.27600 -0.03741 -0.00153 0.00000 -0.00095 2.27505 A8 1.89875 -0.00997 -0.00015 0.00000 0.00016 1.89891 A9 2.12020 -0.02936 -0.01320 0.00000 -0.01185 2.10835 A10 1.57136 0.34731 0.06625 0.00000 0.06763 1.63899 A11 2.26396 0.03547 0.01304 0.00000 0.01075 2.27472 A12 1.83731 -0.07496 -0.01693 0.00000 -0.01761 1.81970 A13 1.34973 -0.08787 -0.02104 0.00000 -0.02027 1.32946 A14 1.89001 -0.07503 -0.01038 0.00000 -0.00919 1.88082 A15 2.12348 0.02020 -0.00939 0.00000 -0.00936 2.11412 A16 1.38064 0.37237 0.06135 0.00000 0.06389 1.44453 A17 2.26939 0.05053 0.01941 0.00000 0.01740 2.28679 A18 2.26333 -0.24537 -0.03792 0.00000 -0.03797 2.22535 A19 1.15511 -0.00094 -0.01012 0.00000 -0.00867 1.14644 A20 2.12758 -0.01353 0.00812 0.00000 0.00447 2.13205 A21 2.10310 0.00893 -0.00380 0.00000 -0.00204 2.10106 A22 2.05246 0.00437 -0.00437 0.00000 -0.00259 2.04988 A23 1.22868 -0.10638 -0.08279 0.00000 -0.08516 1.14352 A24 2.15089 -0.16515 -0.02251 0.00000 -0.02544 2.12545 A25 1.42638 0.40521 0.14752 0.00000 0.14831 1.57469 A26 2.10076 -0.04218 -0.00499 0.00000 -0.00757 2.09319 A27 2.17313 0.05098 0.02290 0.00000 0.02594 2.19907 A28 2.00868 -0.01495 -0.01862 0.00000 -0.02059 1.98808 A29 1.34819 -0.13486 -0.08093 0.00000 -0.08318 1.26501 A30 1.95936 -0.12123 -0.02510 0.00000 -0.02609 1.93326 A31 1.46553 0.42142 0.14490 0.00000 0.14511 1.61063 A32 2.10199 -0.03954 -0.00356 0.00000 -0.00620 2.09579 A33 2.16621 0.08165 0.01482 0.00000 0.01817 2.18438 A34 2.01448 -0.04741 -0.01185 0.00000 -0.01379 2.00069 A35 2.11757 -0.03558 -0.00356 0.00000 -0.00747 2.11010 A36 2.05749 0.01396 0.00150 0.00000 0.00340 2.06090 A37 2.10808 0.02134 0.00201 0.00000 0.00391 2.11199 A38 1.94952 0.11336 0.07115 0.00000 0.07109 2.02061 A39 1.89006 -0.00420 0.00177 0.00000 0.00245 1.89251 A40 1.96667 -0.05989 -0.04947 0.00000 -0.04943 1.91724 A41 1.81849 -0.07045 -0.04202 0.00000 -0.04236 1.77612 A42 1.90178 -0.01531 -0.00779 0.00000 -0.00616 1.89562 A43 1.93184 0.03750 0.02728 0.00000 0.02737 1.95922 A44 2.01442 -0.03174 0.00628 0.00000 0.00546 2.01988 A45 1.91735 0.07590 0.03363 0.00000 0.03437 1.95172 A46 1.86952 -0.02042 -0.02223 0.00000 -0.02217 1.84735 A47 1.89159 -0.02263 -0.01972 0.00000 -0.02050 1.87108 A48 1.92015 0.04391 0.01367 0.00000 0.01453 1.93468 A49 1.84333 -0.04606 -0.01301 0.00000 -0.01268 1.83065 D1 0.00623 0.07044 0.00634 0.00000 0.00602 0.01225 D2 3.13813 -0.05655 -0.00470 0.00000 -0.00516 3.13297 D3 -0.00381 -0.04856 -0.00397 0.00000 -0.00350 -0.00731 D4 3.11340 -0.21519 -0.03192 0.00000 -0.03107 3.08233 D5 -2.24485 0.11088 0.02037 0.00000 0.01856 -2.22630 D6 -3.13482 0.08977 0.00807 0.00000 0.00857 -3.12625 D7 -0.01761 -0.07686 -0.01988 0.00000 -0.01900 -0.03661 D8 0.90732 0.24922 0.03241 0.00000 0.03062 0.93795 D9 -0.00610 -0.06403 -0.00610 0.00000 -0.00583 -0.01193 D10 -3.13548 0.04012 0.00760 0.00000 0.00815 -3.12733 D11 0.00371 0.03344 0.00362 0.00000 0.00387 0.00758 D12 -3.11544 0.19674 0.02925 0.00000 0.02899 -3.08645 D13 1.85662 0.07601 0.00862 0.00000 0.00981 1.86643 D14 3.13194 -0.08023 -0.01137 0.00000 -0.01135 3.12059 D15 0.01279 0.08307 0.01426 0.00000 0.01377 0.02656 D16 -1.29834 -0.03765 -0.00637 0.00000 -0.00541 -1.30375 D17 0.00005 0.00901 0.00020 0.00000 -0.00027 -0.00022 D18 -3.11444 0.19505 0.03128 0.00000 0.03158 -3.08285 D19 1.58638 0.36254 0.06223 0.00000 0.06343 1.64982 D20 3.11675 -0.17323 -0.02823 0.00000 -0.02898 3.08777 D21 0.00227 0.01281 0.00285 0.00000 0.00287 0.00514 D22 -1.58009 0.18030 0.03380 0.00000 0.03472 -1.54537 D23 -1.66439 -0.34236 -0.06649 0.00000 -0.06813 -1.73252 D24 1.50431 -0.15633 -0.03541 0.00000 -0.03628 1.46803 D25 -0.07805 0.01117 -0.00446 0.00000 -0.00443 -0.08248 D26 -2.93909 -0.15023 -0.04720 0.00000 -0.04178 -2.98088 D27 1.28565 -0.06591 -0.01243 0.00000 -0.01240 1.27325 D28 -0.72209 -0.17513 -0.05559 0.00000 -0.05481 -0.77690 D29 -1.02769 -0.06724 -0.02945 0.00000 -0.02413 -1.05182 D30 -3.08614 0.01708 0.00531 0.00000 0.00525 -3.08089 D31 1.18930 -0.09214 -0.03784 0.00000 -0.03715 1.15215 D32 1.20869 -0.04003 -0.01892 0.00000 -0.01438 1.19431 D33 -0.84975 0.04428 0.01584 0.00000 0.01500 -0.83476 D34 -2.85749 -0.06494 -0.02731 0.00000 -0.02741 -2.88490 D35 3.00054 0.26006 0.08112 0.00000 0.07535 3.07589 D36 -1.29138 0.16608 0.02693 0.00000 0.02620 -1.26518 D37 0.70954 0.38997 0.09741 0.00000 0.09578 0.80532 D38 1.17132 0.06194 0.04339 0.00000 0.03930 1.21062 D39 -3.12060 -0.03204 -0.01080 0.00000 -0.00985 -3.13045 D40 -1.11968 0.19185 0.05968 0.00000 0.05973 -1.05994 D41 -0.97854 0.00063 0.02654 0.00000 0.02257 -0.95597 D42 1.01273 -0.09335 -0.02765 0.00000 -0.02658 0.98615 D43 3.01365 0.13054 0.04283 0.00000 0.04300 3.05665 D44 -1.09339 -0.26432 -0.07534 0.00000 -0.07462 -1.16800 D45 3.13460 -0.02576 -0.00814 0.00000 -0.00782 3.12677 D46 0.03264 0.17202 0.03804 0.00000 0.03861 0.07125 D47 2.05839 -0.23726 -0.06345 0.00000 -0.06300 1.99540 D48 0.00319 0.00130 0.00376 0.00000 0.00380 0.00699 D49 -3.09876 0.19908 0.04993 0.00000 0.05023 -3.04853 D50 0.00079 -0.00895 0.00069 0.00000 0.00099 0.00179 D51 -3.13074 0.02292 0.01246 0.00000 0.01239 -3.11835 D52 3.13248 -0.03523 -0.01088 0.00000 -0.01030 3.12218 D53 0.00095 -0.00336 0.00090 0.00000 0.00109 0.00204 D54 -1.14629 0.01268 -0.03985 0.00000 -0.04166 -1.18796 D55 -3.13893 0.03867 -0.02844 0.00000 -0.03087 3.11338 D56 1.00135 0.03368 -0.03137 0.00000 -0.03485 0.96650 D57 -2.18027 -0.17411 -0.04600 0.00000 -0.04402 -2.22429 D58 2.11027 -0.14811 -0.03459 0.00000 -0.03322 2.07705 D59 -0.03263 -0.15310 -0.03751 0.00000 -0.03720 -0.06983 D60 0.99908 0.01498 -0.00201 0.00000 -0.00019 0.99889 D61 -0.99356 0.04098 0.00941 0.00000 0.01060 -0.98296 D62 -3.13646 0.03599 0.00648 0.00000 0.00662 -3.12984 D63 1.25227 0.24107 0.07985 0.00000 0.07895 1.33122 D64 -1.89967 0.20822 0.06774 0.00000 0.06722 -1.83246 D65 -3.13700 0.02870 0.00542 0.00000 0.00525 -3.13174 D66 -0.00575 -0.00415 -0.00669 0.00000 -0.00648 -0.01223 D67 -0.03112 -0.16023 -0.03637 0.00000 -0.03636 -0.06749 D68 3.10012 -0.19308 -0.04848 0.00000 -0.04810 3.05203 D69 -1.19743 0.03578 0.02935 0.00000 0.03207 -1.16536 D70 0.94713 0.04294 0.03421 0.00000 0.03674 0.98387 D71 2.94110 0.01587 0.02434 0.00000 0.02659 2.96769 D72 0.02674 0.15639 0.03177 0.00000 0.03132 0.05806 D73 2.17130 0.16355 0.03662 0.00000 0.03599 2.20729 D74 -2.11791 0.13648 0.02675 0.00000 0.02584 -2.09208 D75 3.13424 -0.02398 -0.00813 0.00000 -0.00820 3.12604 D76 -1.00439 -0.01682 -0.00327 0.00000 -0.00353 -1.00791 D77 0.98958 -0.04389 -0.01314 0.00000 -0.01368 0.97591 D78 0.00380 -0.00454 0.00367 0.00000 0.00366 0.00746 D79 -2.15437 -0.06395 -0.02958 0.00000 -0.02925 -2.18362 D80 2.12134 -0.02001 -0.01050 0.00000 -0.01038 2.11097 D81 2.17786 0.08841 0.05546 0.00000 0.05561 2.23348 D82 0.01969 0.02899 0.02221 0.00000 0.02271 0.04240 D83 -1.98778 0.07294 0.04129 0.00000 0.04158 -1.94620 D84 -2.11552 0.01564 0.01576 0.00000 0.01589 -2.09963 D85 2.00949 -0.04377 -0.01749 0.00000 -0.01701 1.99248 D86 0.00202 0.00018 0.00159 0.00000 0.00186 0.00388 Item Value Threshold Converged? Maximum Force 0.575442 0.000450 NO RMS Force 0.141754 0.000300 NO Maximum Displacement 0.565334 0.001800 NO RMS Displacement 0.131850 0.001200 NO Predicted change in Energy=-8.001437D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.148735 1.500523 -1.695439 2 8 0 -2.007985 0.440869 -1.974300 3 6 0 -1.276356 -0.735135 -1.951592 4 6 0 0.117216 -0.339209 -1.653380 5 6 0 0.165932 0.994875 -1.505402 6 1 0 0.896995 -1.064355 -1.629608 7 1 0 0.988074 1.649497 -1.333810 8 8 0 -1.746303 -1.816234 -2.170498 9 8 0 -1.532434 2.653299 -1.661056 10 6 0 1.179846 1.181012 -0.193102 11 6 0 0.065392 1.881664 -0.054606 12 6 0 0.069085 -0.935699 -0.061826 13 6 0 1.184479 -0.258069 -0.196093 14 1 0 2.125588 1.678887 -0.288457 15 1 0 0.104975 2.954660 -0.043785 16 1 0 0.088880 -2.009661 -0.056821 17 1 0 2.127916 -0.759803 -0.291024 18 6 0 -1.393283 1.283976 0.216947 19 1 0 -2.174048 1.612991 -0.465876 20 1 0 -1.751343 1.670642 1.165152 21 6 0 -1.337870 -0.309488 0.196765 22 1 0 -2.049046 -0.637514 -0.509933 23 1 0 -1.675448 -0.719763 1.143188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392459 0.000000 3 C 2.253902 1.385202 0.000000 4 C 2.233610 2.286480 1.479098 0.000000 5 C 1.421317 2.291877 2.296131 1.343150 0.000000 6 H 3.281455 3.289898 2.221602 1.065110 2.188678 7 H 2.172307 3.293536 3.346008 2.194418 1.064843 8 O 3.403476 2.280677 1.198977 2.433458 3.464294 9 O 1.215442 2.284538 3.410495 3.417091 2.378875 10 C 2.789515 3.725955 3.577266 2.360649 1.668772 11 C 2.076465 3.171751 3.499498 2.736977 1.703324 12 C 3.175997 3.141133 2.328444 1.700341 2.412552 13 C 3.283988 3.720533 3.060242 1.808127 2.078846 14 H 3.568278 4.632622 4.490740 3.157418 2.406051 15 H 2.532639 3.809282 4.377487 3.666131 2.445566 16 H 4.066713 3.752155 2.660534 2.310890 3.336400 17 H 4.221126 4.623928 3.787765 2.464920 2.898792 18 C 1.940082 2.426984 2.965307 2.900769 2.341200 19 H 1.604912 1.917496 2.920086 3.235914 2.634044 20 H 2.928320 3.381473 3.965787 3.933845 3.356257 21 C 2.625328 2.392825 2.190981 2.353974 2.619190 22 H 2.605224 1.819057 1.638585 2.467619 2.926052 23 H 3.642102 3.343109 3.120445 3.343540 3.653176 6 7 8 9 10 6 H 0.000000 7 H 2.731444 0.000000 8 O 2.800877 4.493124 0.000000 9 O 4.441179 2.732704 4.503554 0.000000 10 C 2.680527 1.247986 4.632054 3.417453 0.000000 11 C 3.442561 1.594241 4.629653 2.393564 1.323670 12 C 1.777619 3.024189 2.918471 4.243030 2.394052 13 C 1.669644 2.229750 3.862077 4.243089 1.439091 14 H 3.291429 1.545175 5.545223 4.026740 1.073033 15 H 4.392564 2.036536 5.541802 2.321097 2.079296 16 H 2.005072 3.978529 2.805876 5.190899 3.374785 17 H 1.843835 2.862058 4.433740 5.188875 2.162218 18 C 3.764280 2.865190 3.928845 2.328369 2.607631 19 H 4.237189 3.279277 3.853348 1.709492 3.392583 20 H 4.722773 3.708053 4.825442 3.000164 3.267485 21 C 2.983302 3.404452 2.835672 3.502493 2.951691 22 H 3.180413 3.890153 2.058764 3.524404 3.719296 23 H 3.797974 4.340883 3.491100 4.388825 3.681212 11 12 13 14 15 11 C 0.000000 12 C 2.817374 0.000000 13 C 2.418850 1.311988 0.000000 14 H 2.083318 3.334160 2.155462 0.000000 15 H 1.073780 3.890565 3.392662 2.402153 0.000000 16 H 3.891397 1.074157 2.070702 4.219860 4.964364 17 H 3.359650 2.079004 1.072764 2.438693 4.236821 18 C 1.599596 2.672675 3.032057 3.576849 2.259190 19 H 2.292688 3.419170 3.854005 4.303800 2.678093 20 H 2.198378 3.407704 3.767222 4.140488 2.560497 21 C 2.614092 1.561580 2.553278 4.023011 3.576915 22 H 3.320306 2.185450 3.270804 4.779366 4.214358 23 H 3.351516 2.131216 3.191554 4.717097 4.252081 16 17 18 19 20 16 H 0.000000 17 H 2.403053 0.000000 18 C 3.622127 4.102916 0.000000 19 H 4.290895 4.916058 1.088160 0.000000 20 H 4.292350 4.803765 1.084808 1.685899 0.000000 21 C 2.233945 3.528795 1.594555 2.198684 2.242687 22 H 2.580470 4.184482 2.156503 2.254405 2.867424 23 H 2.493333 4.064990 2.225424 2.877400 2.391710 21 22 23 21 C 0.000000 22 H 1.054891 0.000000 23 H 1.085358 1.696806 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 -0.549086 -1.205153 -0.473480 2 8 0 0.767173 -1.534809 -0.160857 3 6 0 1.563381 -0.424083 -0.386964 4 6 0 0.654022 0.631572 -0.883340 5 6 0 -0.595894 0.141664 -0.925180 6 1 0 1.032451 1.581489 -1.181515 7 1 0 -1.505889 0.576349 -1.267014 8 8 0 2.750418 -0.410142 -0.218755 9 8 0 -1.458253 -2.005539 -0.373004 10 6 0 -1.506728 1.411406 -0.339572 11 6 0 -1.802209 0.274229 0.270037 12 6 0 0.707146 1.520712 0.565028 13 6 0 -0.226107 2.050569 -0.189694 14 1 0 -2.235496 1.902310 -0.955454 15 1 0 -2.774060 -0.164584 0.143744 16 1 0 1.655163 2.013697 0.674755 17 1 0 -0.064269 2.982102 -0.696524 18 6 0 -0.868367 -0.506344 1.307993 19 1 0 -0.689234 -1.556496 1.086219 20 1 0 -1.387624 -0.566477 2.258553 21 6 0 0.538121 0.234281 1.433969 22 1 0 1.286455 -0.479856 1.227087 23 1 0 0.722124 0.542279 2.458313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4171237 1.2227116 0.8795162 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 909.3271074996 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.02D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999342 0.030362 0.019806 -0.001396 Ang= 4.16 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -604.879346303 A.U. after 20 cycles NFock= 20 Conv=0.72D-08 -V/T= 1.9954 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 -0.009575956 0.067075578 -0.176957884 2 8 -0.012616344 0.013550482 -0.027547914 3 6 0.033861887 -0.019139616 -0.117177196 4 6 -0.085668276 -0.159499600 -0.054202401 5 6 -0.092684782 0.139850154 -0.165496534 6 1 0.001080420 0.004679871 -0.103584397 7 1 0.013894300 0.024095051 -0.193140971 8 8 -0.001888512 0.006835827 0.000252344 9 8 -0.004932903 0.015841428 -0.060864119 10 6 0.193887975 -0.191866719 0.245469080 11 6 -0.144896091 0.008875626 0.089248993 12 6 -0.145676900 -0.017681807 -0.027292706 13 6 0.248173513 0.153165213 0.227301766 14 1 0.004651450 0.000281838 0.004953229 15 1 -0.002174050 -0.004267007 -0.020247413 16 1 -0.001817219 0.001240392 0.001298056 17 1 0.001033623 0.004539481 0.007716488 18 6 0.005151568 -0.040469453 0.139213289 19 1 0.002461969 -0.006977809 0.058441604 20 1 0.003482821 -0.008783083 0.008615287 21 6 0.008547024 0.008876078 0.119552374 22 1 -0.011554787 -0.010321461 0.038979629 23 1 -0.002740732 0.010099534 0.005469400 ------------------------------------------------------------------- Cartesian Forces: Max 0.248173513 RMS 0.090140627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.410307953 RMS 0.072347464 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00973 0.01013 0.01312 0.01467 Eigenvalues --- 0.01820 0.02111 0.02628 0.02654 0.02955 Eigenvalues --- 0.03032 0.03104 0.03386 0.03761 0.03834 Eigenvalues --- 0.04184 0.04893 0.05223 0.05458 0.06667 Eigenvalues --- 0.07069 0.07693 0.08076 0.08470 0.08903 Eigenvalues --- 0.09365 0.11142 0.11272 0.12442 0.13649 Eigenvalues --- 0.15994 0.15997 0.16181 0.17353 0.19263 Eigenvalues --- 0.20167 0.21781 0.24132 0.24964 0.24988 Eigenvalues --- 0.27750 0.28864 0.29097 0.30662 0.31531 Eigenvalues --- 0.35131 0.35324 0.35324 0.35325 0.36687 Eigenvalues --- 0.36687 0.36875 0.36875 0.37873 0.37873 Eigenvalues --- 0.41534 0.45727 0.50183 0.54387 0.60004 Eigenvalues --- 1.04781 1.12095 2.68980 RFO step: Lambda=-7.22286442D-01 EMin= 5.07028365D-03 Quartic linear search produced a step of 0.71113. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.10051363 RMS(Int)= 0.00380379 Iteration 2 RMS(Cart)= 0.00532491 RMS(Int)= 0.00159862 Iteration 3 RMS(Cart)= 0.00002208 RMS(Int)= 0.00159860 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63137 0.00950 0.00206 -0.00867 -0.00497 2.62640 R2 2.68590 0.07364 -0.05571 0.00598 -0.05087 2.63503 R3 2.29685 0.01486 0.02131 -0.02804 -0.00673 2.29013 R4 2.61765 0.02607 -0.00318 0.00474 0.00379 2.62144 R5 2.79509 0.00512 -0.01391 -0.00975 -0.02400 2.77109 R6 2.26574 -0.00547 0.00939 -0.00881 0.00058 2.26632 R7 2.53819 0.13981 0.01949 0.03753 0.06024 2.59843 R8 2.01277 -0.00471 0.00010 -0.00291 -0.00280 2.00996 R9 3.21318 0.33480 0.05648 0.11526 0.17319 3.38637 R10 2.01226 -0.00558 -0.00009 -0.00238 -0.00248 2.00979 R11 3.21882 0.41031 0.07509 0.16901 0.24699 3.46581 R12 2.50137 0.18912 0.00412 0.06707 0.07035 2.57173 R13 2.71949 -0.11072 -0.02431 -0.03508 -0.06118 2.65831 R14 2.02774 0.00379 0.00015 0.00186 0.00201 2.02975 R15 2.02915 -0.00455 -0.00040 -0.00124 -0.00164 2.02751 R16 3.02280 0.03650 0.05996 0.00652 0.06530 3.08809 R17 2.47930 0.20662 -0.00443 0.07608 0.07067 2.54997 R18 2.02986 -0.00127 -0.00013 -0.00038 -0.00051 2.02935 R19 2.95096 0.01104 0.03238 0.00501 0.03573 2.98668 R20 2.02723 -0.00190 -0.00004 -0.00091 -0.00096 2.02627 R21 2.05632 -0.04055 0.00184 -0.01638 -0.01454 2.04178 R22 2.04999 0.00325 -0.00058 0.00281 0.00223 2.05222 R23 3.01327 -0.04448 0.02091 -0.03175 -0.01467 2.99860 R24 1.99346 -0.01511 -0.02224 0.01241 -0.00983 1.98362 R25 2.05103 0.00180 -0.00018 0.00002 -0.00016 2.05087 A1 1.90373 -0.00099 0.01957 -0.00802 0.00949 1.91322 A2 2.13249 -0.01323 -0.00819 -0.00884 -0.01613 2.11636 A3 2.24674 0.01385 -0.01150 0.01747 0.00687 2.25361 A4 1.89321 0.02401 -0.01143 0.01675 0.00703 1.90025 A5 1.84802 0.01437 -0.00176 -0.00329 -0.00563 1.84239 A6 2.15975 -0.01320 0.00223 -0.00530 -0.00286 2.15689 A7 2.27505 -0.00198 -0.00067 0.00882 0.00841 2.28347 A8 1.89891 -0.00988 0.00011 -0.00372 -0.00499 1.89392 A9 2.10835 -0.00163 -0.00843 0.00242 -0.00517 2.10318 A10 1.63899 0.12869 0.04810 0.00996 0.05823 1.69722 A11 2.27472 0.00738 0.00765 0.00010 0.00708 2.28180 A12 1.81970 -0.02241 -0.01252 0.00047 -0.00951 1.81019 A13 1.32946 -0.01577 -0.01442 0.01227 -0.00324 1.32622 A14 1.88082 -0.02755 -0.00653 -0.00141 -0.00587 1.87494 A15 2.11412 0.03208 -0.00666 0.01531 0.00424 2.11836 A16 1.44453 0.17375 0.04543 0.03804 0.08669 1.53122 A17 2.28679 -0.00957 0.01238 -0.01574 -0.00295 2.28384 A18 2.22535 -0.16410 -0.02700 -0.06874 -0.09462 2.13073 A19 1.14644 0.06827 -0.00617 0.05542 0.04979 1.19622 A20 2.13205 -0.02703 0.00318 -0.01055 -0.00915 2.12290 A21 2.10106 0.01512 -0.00145 0.00600 0.00542 2.10648 A22 2.04988 0.01198 -0.00184 0.00471 0.00377 2.05365 A23 1.14352 0.09122 -0.06056 0.09204 0.02896 1.17248 A24 2.12545 -0.09492 -0.01809 -0.03237 -0.05051 2.07494 A25 1.57469 0.08357 0.10547 -0.01706 0.08903 1.66371 A26 2.09319 -0.03106 -0.00538 -0.00892 -0.01553 2.07766 A27 2.19907 0.02375 0.01845 0.00945 0.02729 2.22636 A28 1.98808 -0.00071 -0.01464 -0.00429 -0.02063 1.96746 A29 1.26501 0.08071 -0.05915 0.09317 0.03076 1.29577 A30 1.93326 -0.06776 -0.01856 -0.02415 -0.04139 1.89187 A31 1.61063 0.07967 0.10319 -0.02796 0.07505 1.68569 A32 2.09579 -0.02747 -0.00441 -0.00862 -0.01440 2.08139 A33 2.18438 0.04109 0.01292 0.01196 0.02515 2.20954 A34 2.00069 -0.02049 -0.00981 -0.00643 -0.01801 1.98268 A35 2.11010 -0.04089 -0.00531 -0.01834 -0.02568 2.08441 A36 2.06090 0.01664 0.00242 0.00723 0.01065 2.07154 A37 2.11199 0.02440 0.00278 0.01140 0.01516 2.12715 A38 2.02061 0.01713 0.05056 -0.00048 0.05007 2.07068 A39 1.89251 -0.00216 0.00174 0.00193 0.00417 1.89668 A40 1.91724 0.00128 -0.03515 0.00105 -0.03443 1.88281 A41 1.77612 -0.00746 -0.03013 0.00390 -0.02655 1.74957 A42 1.89562 -0.00765 -0.00438 -0.00219 -0.00609 1.88953 A43 1.95922 -0.00172 0.01947 -0.00435 0.01611 1.97532 A44 2.01988 -0.00939 0.00388 0.00096 0.00390 2.02378 A45 1.95172 0.02044 0.02444 0.00399 0.02909 1.98081 A46 1.84735 -0.00223 -0.01576 -0.00141 -0.01703 1.83033 A47 1.87108 -0.00180 -0.01458 0.00040 -0.01521 1.85587 A48 1.93468 0.00250 0.01033 -0.00702 0.00457 1.93925 A49 1.83065 -0.00952 -0.00902 0.00312 -0.00571 1.82494 D1 0.01225 0.00204 0.00428 -0.02385 -0.02082 -0.00857 D2 3.13297 -0.01516 -0.00367 0.00454 -0.00096 3.13201 D3 -0.00731 0.00151 -0.00249 0.01983 0.01832 0.01101 D4 3.08233 -0.08872 -0.02209 -0.01357 -0.03560 3.04673 D5 -2.22630 0.12354 0.01320 0.08073 0.09050 -2.13580 D6 -3.12625 0.02061 0.00609 -0.01053 -0.00321 -3.12946 D7 -0.03661 -0.06962 -0.01351 -0.04392 -0.05713 -0.09374 D8 0.93795 0.14265 0.02178 0.05037 0.06897 1.00691 D9 -0.01193 -0.00448 -0.00415 0.01819 0.01470 0.00276 D10 -3.12733 0.02485 0.00580 0.01012 0.01715 -3.11017 D11 0.00758 0.00517 0.00275 -0.00628 -0.00358 0.00400 D12 -3.08645 0.08634 0.02061 0.01740 0.03796 -3.04849 D13 1.86643 0.02778 0.00697 -0.00268 0.00744 1.87387 D14 3.12059 -0.02704 -0.00807 0.00222 -0.00655 3.11404 D15 0.02656 0.05413 0.00979 0.02589 0.03499 0.06155 D16 -1.30375 -0.00443 -0.00385 0.00582 0.00447 -1.29928 D17 -0.00022 -0.00406 -0.00019 -0.00812 -0.00889 -0.00912 D18 -3.08285 0.09672 0.02246 0.02843 0.05172 -3.03114 D19 1.64982 0.14016 0.04511 0.01459 0.06022 1.71004 D20 3.08777 -0.09594 -0.02061 -0.03473 -0.05666 3.03112 D21 0.00514 0.00485 0.00204 0.00182 0.00395 0.00910 D22 -1.54537 0.04829 0.02469 -0.01203 0.01246 -1.53291 D23 -1.73252 -0.13410 -0.04845 -0.01811 -0.06778 -1.80030 D24 1.46803 -0.03331 -0.02580 0.01844 -0.00717 1.46087 D25 -0.08248 0.01013 -0.00315 0.00460 0.00134 -0.08115 D26 -2.98088 -0.02332 -0.02971 0.01499 -0.01348 -2.99435 D27 1.27325 -0.02633 -0.00882 -0.00456 -0.01223 1.26101 D28 -0.77690 -0.02316 -0.03898 0.02087 -0.01434 -0.79124 D29 -1.05182 0.00081 -0.01716 0.01413 -0.00293 -1.05475 D30 -3.08089 -0.00220 0.00374 -0.00541 -0.00168 -3.08257 D31 1.15215 0.00096 -0.02642 0.02001 -0.00379 1.14836 D32 1.19431 0.00894 -0.01023 0.01576 0.00515 1.19946 D33 -0.83476 0.00593 0.01066 -0.00378 0.00639 -0.82836 D34 -2.88490 0.00910 -0.01949 0.02164 0.00428 -2.88062 D35 3.07589 0.05008 0.05358 -0.01741 0.03226 3.10815 D36 -1.26518 0.08070 0.01863 0.02475 0.03924 -1.22594 D37 0.80532 0.10646 0.06811 -0.00367 0.05686 0.86218 D38 1.21062 -0.03130 0.02795 -0.03778 -0.00842 1.20220 D39 -3.13045 -0.00069 -0.00701 0.00438 -0.00144 -3.13189 D40 -1.05994 0.02507 0.04248 -0.02405 0.01618 -1.04377 D41 -0.95597 -0.06582 0.01605 -0.05410 -0.03518 -0.99115 D42 0.98615 -0.03521 -0.01890 -0.01194 -0.02820 0.95795 D43 3.05665 -0.00945 0.03058 -0.04036 -0.01058 3.04607 D44 -1.16800 -0.07725 -0.05306 -0.00121 -0.05242 -1.22043 D45 3.12677 -0.01189 -0.00556 -0.00459 -0.00931 3.11747 D46 0.07125 0.10979 0.02746 0.05252 0.08120 0.15245 D47 1.99540 -0.08108 -0.04480 -0.01056 -0.05438 1.94102 D48 0.00699 -0.01572 0.00270 -0.01394 -0.01126 -0.00427 D49 -3.04853 0.10596 0.03572 0.04317 0.07925 -2.96929 D50 0.00179 -0.00010 0.00071 0.00361 0.00465 0.00643 D51 -3.11835 -0.00804 0.00881 -0.01166 -0.00352 -3.12188 D52 3.12218 0.00368 -0.00732 0.01272 0.00657 3.12875 D53 0.00204 -0.00426 0.00078 -0.00255 -0.00160 0.00044 D54 -1.18796 0.07058 -0.02963 0.04910 0.01809 -1.16986 D55 3.11338 0.07152 -0.02195 0.04321 0.01933 3.13271 D56 0.96650 0.07424 -0.02478 0.04667 0.01839 0.98490 D57 -2.22429 -0.10892 -0.03130 -0.05283 -0.08319 -2.30748 D58 2.07705 -0.10797 -0.02362 -0.05873 -0.08195 1.99510 D59 -0.06983 -0.10526 -0.02646 -0.05526 -0.08289 -0.15272 D60 0.99889 0.00783 -0.00014 0.00155 0.00251 1.00140 D61 -0.98296 0.00877 0.00754 -0.00435 0.00375 -0.97921 D62 -3.12984 0.01148 0.00471 -0.00088 0.00281 -3.12703 D63 1.33122 0.04337 0.05614 -0.02078 0.03342 1.36463 D64 -1.83246 0.05142 0.04780 -0.00512 0.04178 -1.79068 D65 -3.13174 0.01079 0.00374 0.00071 0.00353 -3.12821 D66 -0.01223 0.01883 -0.00461 0.01637 0.01190 -0.00033 D67 -0.06749 -0.10419 -0.02586 -0.05083 -0.07746 -0.14495 D68 3.05203 -0.09615 -0.03420 -0.03517 -0.06910 2.98293 D69 -1.16536 -0.05533 0.02280 -0.05158 -0.02578 -1.19114 D70 0.98387 -0.04812 0.02613 -0.04693 -0.01872 0.96514 D71 2.96769 -0.05071 0.01891 -0.04209 -0.02127 2.94642 D72 0.05806 0.09466 0.02227 0.04100 0.06394 0.12200 D73 2.20729 0.10187 0.02559 0.04565 0.07099 2.27828 D74 -2.09208 0.09928 0.01837 0.05049 0.06845 -2.02363 D75 3.12604 -0.01525 -0.00583 -0.00820 -0.01313 3.11291 D76 -1.00791 -0.00804 -0.00251 -0.00355 -0.00608 -1.01399 D77 0.97591 -0.01062 -0.00973 0.00129 -0.00862 0.96728 D78 0.00746 0.00646 0.00260 0.00950 0.01216 0.01961 D79 -2.18362 -0.01237 -0.02080 0.00318 -0.01686 -2.20048 D80 2.11097 -0.00136 -0.00738 0.00282 -0.00402 2.10695 D81 2.23348 0.02372 0.03955 0.00806 0.04726 2.28074 D82 0.04240 0.00489 0.01615 0.00175 0.01825 0.06065 D83 -1.94620 0.01590 0.02957 0.00139 0.03108 -1.91511 D84 -2.09963 0.00945 0.01130 0.00921 0.02019 -2.07943 D85 1.99248 -0.00938 -0.01210 0.00289 -0.00882 1.98366 D86 0.00388 0.00164 0.00132 0.00254 0.00401 0.00790 Item Value Threshold Converged? Maximum Force 0.410308 0.000450 NO RMS Force 0.072347 0.000300 NO Maximum Displacement 0.529568 0.001800 NO RMS Displacement 0.104193 0.001200 NO Predicted change in Energy=-3.275652D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104988 1.508183 -1.911677 2 8 0 -1.963582 0.451957 -2.192440 3 6 0 -1.257287 -0.738145 -2.096804 4 6 0 0.110277 -0.355671 -1.731009 5 6 0 0.165704 1.013732 -1.619781 6 1 0 0.879576 -1.088169 -1.676923 7 1 0 0.990550 1.665979 -1.460704 8 8 0 -1.737897 -1.814373 -2.318229 9 8 0 -1.490356 2.656779 -1.941291 10 6 0 1.202756 1.163884 -0.142796 11 6 0 0.045238 1.865138 0.000172 12 6 0 0.055040 -0.918210 -0.030501 13 6 0 1.216467 -0.242707 -0.155489 14 1 0 2.144503 1.672623 -0.232159 15 1 0 0.085502 2.936966 0.026609 16 1 0 0.070088 -1.991986 -0.028088 17 1 0 2.157492 -0.747475 -0.252532 18 6 0 -1.435063 1.279664 0.369459 19 1 0 -2.280491 1.597774 -0.223384 20 1 0 -1.727169 1.661904 1.343077 21 6 0 -1.359219 -0.304462 0.317520 22 1 0 -2.121890 -0.615338 -0.333276 23 1 0 -1.623725 -0.740085 1.275689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.389829 0.000000 3 C 2.259083 1.387207 0.000000 4 C 2.232367 2.272900 1.466398 0.000000 5 C 1.394397 2.275387 2.306843 1.375030 0.000000 6 H 3.276378 3.274339 2.205674 1.063626 2.220555 7 H 2.149315 3.276611 3.352194 2.221489 1.063533 8 O 3.406646 2.281010 1.199284 2.426600 3.479899 9 O 1.211882 2.268978 3.406467 3.417763 2.354890 10 C 2.927996 3.838433 3.672556 2.454582 1.810941 11 C 2.259559 3.292413 3.587612 2.816595 1.834026 12 C 3.282053 3.259781 2.454431 1.791990 2.504087 13 C 3.396906 3.839849 3.183335 1.928388 2.197019 14 H 3.661559 4.712652 4.567371 3.240154 2.505051 15 H 2.686195 3.911291 4.451787 3.732465 2.532956 16 H 4.144864 3.846179 2.759280 2.362008 3.402495 17 H 4.299364 4.710109 3.880997 2.555483 2.989722 18 C 2.316193 2.743676 3.191490 3.078045 2.567148 19 H 2.059167 2.300111 3.164359 3.435790 2.876612 20 H 3.317252 3.744295 4.220640 4.110574 3.575139 21 C 2.884378 2.690228 2.455082 2.521609 2.795740 22 H 2.834569 2.149575 1.967905 2.646442 3.089021 23 H 3.934857 3.682986 3.392343 3.492101 3.829057 6 7 8 9 10 6 H 0.000000 7 H 2.764851 0.000000 8 O 2.791023 4.504733 0.000000 9 O 4.439719 2.714321 4.493836 0.000000 10 C 2.744036 1.426188 4.716986 3.565974 0.000000 11 C 3.497255 1.751410 4.700356 2.598851 1.360898 12 C 1.849176 3.098175 3.041616 4.338192 2.380121 13 C 1.772869 2.323297 3.984450 4.350058 1.406715 14 H 3.362938 1.685520 5.619951 4.135444 1.074099 15 H 4.442330 2.155602 5.603416 2.536625 2.102564 16 H 2.047148 4.034892 2.923201 5.263682 3.354938 17 H 1.943716 2.940442 4.536455 5.267604 2.139359 18 C 3.892540 3.063059 4.109555 2.690552 2.689590 19 H 4.394666 3.497902 4.040486 2.167259 3.511091 20 H 4.845454 3.904766 5.048740 3.439903 3.322695 21 C 3.099065 3.544874 3.061110 3.726711 2.988586 22 H 3.322312 4.020297 2.350569 3.700176 3.775604 23 H 3.886592 4.484576 3.752782 4.680324 3.691367 11 12 13 14 15 11 C 0.000000 12 C 2.783534 0.000000 13 C 2.416406 1.349384 0.000000 14 H 2.120838 3.334507 2.129699 0.000000 15 H 1.072910 3.855719 3.379729 2.430023 0.000000 16 H 3.857307 1.073884 2.095326 4.215946 4.929280 17 H 3.369157 2.121026 1.072257 2.420218 4.236292 18 C 1.634149 2.685335 3.102224 3.650980 2.275151 19 H 2.351696 3.438326 3.952303 4.425636 2.730175 20 H 2.232963 3.423444 3.812904 4.179871 2.577721 21 C 2.603915 1.580485 2.619487 4.060429 3.560718 22 H 3.310649 2.218655 3.363791 4.842221 4.197733 23 H 3.346575 2.134506 3.219060 4.721685 4.242919 16 17 18 19 20 16 H 0.000000 17 H 2.440581 0.000000 18 C 3.623150 4.171644 0.000000 19 H 4.295316 5.019635 1.080465 0.000000 20 H 4.296642 4.841659 1.085986 1.662551 0.000000 21 C 2.238325 3.590052 1.586792 2.181702 2.248055 22 H 2.606351 4.282183 2.134620 2.221508 2.855135 23 H 2.477114 4.078372 2.221764 2.853795 2.405160 21 22 23 21 C 0.000000 22 H 1.049688 0.000000 23 H 1.085274 1.688934 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 -0.187985 -1.402625 -0.466215 2 8 0 1.138818 -1.389690 -0.052633 3 6 0 1.682708 -0.143680 -0.328287 4 6 0 0.599973 0.630868 -0.943174 5 6 0 -0.522629 -0.160755 -1.004838 6 1 0 0.784342 1.605068 -1.328196 7 1 0 -1.469802 0.009300 -1.457661 8 8 0 2.825378 0.145113 -0.106511 9 8 0 -0.876602 -2.391752 -0.339358 10 6 0 -1.783791 1.051293 -0.535883 11 6 0 -1.857107 -0.058001 0.249062 12 6 0 0.279671 1.714824 0.447392 13 6 0 -0.709224 1.953941 -0.439032 14 1 0 -2.561301 1.275471 -1.242218 15 1 0 -2.706701 -0.706601 0.156088 16 1 0 1.092375 2.412164 0.527748 17 1 0 -0.708299 2.822533 -1.067748 18 6 0 -0.903012 -0.445300 1.517977 19 1 0 -0.490283 -1.442459 1.570252 20 1 0 -1.505918 -0.438246 2.421204 21 6 0 0.296805 0.592290 1.559847 22 1 0 1.178945 0.023406 1.566695 23 1 0 0.313435 1.132874 2.500757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2858720 1.1463810 0.8460633 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 881.5325470382 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.28D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991880 0.054241 0.026036 -0.112048 Ang= 14.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.207826546 A.U. after 18 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.9984 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 -0.036540871 0.071609385 -0.103110165 2 8 -0.012902752 0.000950108 0.010115216 3 6 0.017517915 -0.014469323 -0.068829782 4 6 -0.053692959 -0.100473205 -0.016357829 5 6 -0.044972164 0.088187914 -0.103007517 6 1 0.000290229 0.004396701 -0.084250428 7 1 -0.001880274 0.006001356 -0.141381510 8 8 -0.000658488 0.011236148 0.006374234 9 8 -0.005768482 -0.014248333 -0.011288805 10 6 0.119373066 -0.129284721 0.199703340 11 6 -0.105462096 -0.016677200 0.040384087 12 6 -0.093683690 0.004393174 -0.029379506 13 6 0.145963267 0.105422945 0.182714102 14 1 -0.000359458 0.002564479 0.000389959 15 1 -0.001507483 -0.000450051 -0.019035342 16 1 -0.001619764 -0.000048049 0.000205231 17 1 -0.001520643 0.000306611 0.002982320 18 6 0.036309086 -0.021750943 0.058452191 19 1 0.017216184 0.007698190 -0.004231174 20 1 0.010420885 -0.009136183 0.007771584 21 6 0.022936327 0.010907194 0.070268076 22 1 -0.008198580 -0.015455191 -0.003382947 23 1 -0.001259258 0.008318993 0.004894662 ------------------------------------------------------------------- Cartesian Forces: Max 0.199703340 RMS 0.060852088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.236034185 RMS 0.043076529 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.28D-01 DEPred=-3.28D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D-01 1.6141D+00 Trust test= 1.00D+00 RLast= 5.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Linear search step of 0.828 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17534595 RMS(Int)= 0.02559519 Iteration 2 RMS(Cart)= 0.03557362 RMS(Int)= 0.00800407 Iteration 3 RMS(Cart)= 0.00405863 RMS(Int)= 0.00758455 Iteration 4 RMS(Cart)= 0.00003548 RMS(Int)= 0.00758454 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00758454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62640 0.01625 -0.00994 0.00000 -0.00560 2.62080 R2 2.63503 0.07272 -0.10174 0.00000 -0.10653 2.52850 R3 2.29013 -0.01139 -0.01345 0.00000 -0.01345 2.27667 R4 2.62144 0.02742 0.00758 0.00000 0.01544 2.63688 R5 2.77109 0.00586 -0.04800 0.00000 -0.04771 2.72338 R6 2.26632 -0.01100 0.00116 0.00000 0.00116 2.26748 R7 2.59843 0.07159 0.12049 0.00000 0.13590 2.73433 R8 2.00996 -0.00710 -0.00561 0.00000 -0.00561 2.00435 R9 3.38637 0.20054 0.34638 0.00000 0.35082 3.73719 R10 2.00979 -0.01892 -0.00495 0.00000 -0.00495 2.00483 R11 3.46581 0.23603 0.49399 0.00000 0.50358 3.96939 R12 2.57173 0.10933 0.14070 0.00000 0.13577 2.70749 R13 2.65831 -0.06864 -0.12236 0.00000 -0.13295 2.52536 R14 2.02975 0.00087 0.00403 0.00000 0.00403 2.03378 R15 2.02751 -0.00098 -0.00329 0.00000 -0.00329 2.02422 R16 3.08809 -0.03958 0.13059 0.00000 0.12778 3.21588 R17 2.54997 0.12645 0.14134 0.00000 0.13618 2.68615 R18 2.02935 0.00003 -0.00103 0.00000 -0.00103 2.02832 R19 2.98668 -0.02612 0.07145 0.00000 0.06571 3.05239 R20 2.02627 -0.00175 -0.00192 0.00000 -0.00192 2.02436 R21 2.04178 -0.00888 -0.02908 0.00000 -0.02908 2.01270 R22 2.05222 0.00095 0.00445 0.00000 0.00445 2.05667 R23 2.99860 -0.04827 -0.02934 0.00000 -0.04190 2.95670 R24 1.98362 0.01263 -0.01966 0.00000 -0.01966 1.96396 R25 2.05087 0.00129 -0.00032 0.00000 -0.00032 2.05055 A1 1.91322 -0.02289 0.01898 0.00000 0.01089 1.92410 A2 2.11636 -0.00295 -0.03226 0.00000 -0.02855 2.08781 A3 2.25361 0.02585 0.01373 0.00000 0.01699 2.27060 A4 1.90025 0.02328 0.01406 0.00000 0.01931 1.91956 A5 1.84239 0.00823 -0.01126 0.00000 -0.01056 1.83183 A6 2.15689 -0.00939 -0.00572 0.00000 -0.00625 2.15064 A7 2.28347 0.00103 0.01683 0.00000 0.01655 2.30002 A8 1.89392 -0.00726 -0.00999 0.00000 -0.01844 1.87548 A9 2.10318 0.00387 -0.01034 0.00000 -0.00838 2.09480 A10 1.69722 0.03861 0.11646 0.00000 0.11473 1.81195 A11 2.28180 -0.00103 0.01417 0.00000 0.01464 2.29644 A12 1.81019 -0.00141 -0.01902 0.00000 -0.00501 1.80518 A13 1.32622 0.01034 -0.00648 0.00000 -0.01338 1.31284 A14 1.87494 -0.00138 -0.01175 0.00000 -0.00278 1.87216 A15 2.11836 0.01546 0.00848 0.00000 -0.01736 2.10100 A16 1.53122 0.06535 0.17337 0.00000 0.18093 1.71214 A17 2.28384 -0.01915 -0.00591 0.00000 0.00061 2.28445 A18 2.13073 -0.08443 -0.18924 0.00000 -0.17745 1.95328 A19 1.19622 0.05891 0.09957 0.00000 0.09793 1.29415 A20 2.12290 -0.01514 -0.01830 0.00000 -0.01960 2.10330 A21 2.10648 0.00508 0.01083 0.00000 0.01147 2.11794 A22 2.05365 0.01034 0.00754 0.00000 0.00824 2.06189 A23 1.17248 0.12172 0.05791 0.00000 0.04569 1.21816 A24 2.07494 -0.04701 -0.10102 0.00000 -0.09364 1.98130 A25 1.66371 -0.03009 0.17805 0.00000 0.17895 1.84266 A26 2.07766 -0.01360 -0.03106 0.00000 -0.03163 2.04603 A27 2.22636 -0.00491 0.05457 0.00000 0.04168 2.26804 A28 1.96746 0.00936 -0.04125 0.00000 -0.04481 1.92264 A29 1.29577 0.11270 0.06151 0.00000 0.04611 1.34188 A30 1.89187 -0.02808 -0.08278 0.00000 -0.07225 1.81962 A31 1.68569 -0.03550 0.15010 0.00000 0.14771 1.83339 A32 2.08139 -0.01048 -0.02879 0.00000 -0.03039 2.05100 A33 2.20954 0.00393 0.05031 0.00000 0.04241 2.25195 A34 1.98268 -0.00141 -0.03602 0.00000 -0.04012 1.94256 A35 2.08441 -0.01657 -0.05137 0.00000 -0.05390 2.03052 A36 2.07154 0.00918 0.02129 0.00000 0.02244 2.09399 A37 2.12715 0.00761 0.03032 0.00000 0.03151 2.15865 A38 2.07068 -0.01935 0.10015 0.00000 0.09987 2.17055 A39 1.89668 -0.00544 0.00835 0.00000 0.00963 1.90632 A40 1.88281 0.02407 -0.06885 0.00000 -0.07008 1.81274 A41 1.74957 0.01028 -0.05310 0.00000 -0.05418 1.69539 A42 1.88953 0.00063 -0.01219 0.00000 -0.01253 1.87700 A43 1.97532 -0.01336 0.03222 0.00000 0.03734 2.01266 A44 2.02378 -0.00590 0.00780 0.00000 0.00482 2.02860 A45 1.98081 -0.00286 0.05818 0.00000 0.06019 2.04101 A46 1.83033 0.00618 -0.03405 0.00000 -0.03362 1.79671 A47 1.85587 0.00867 -0.03043 0.00000 -0.03429 1.82158 A48 1.93925 -0.00437 0.00914 0.00000 0.01391 1.95316 A49 1.82494 -0.00187 -0.01141 0.00000 -0.01089 1.81406 D1 -0.00857 -0.00761 -0.04164 0.00000 -0.04738 -0.05594 D2 3.13201 -0.00263 -0.00191 0.00000 -0.01093 3.12108 D3 0.01101 0.00274 0.03663 0.00000 0.04061 0.05162 D4 3.04673 -0.04296 -0.07120 0.00000 -0.06938 2.97735 D5 -2.13580 0.06966 0.18099 0.00000 0.16213 -1.97367 D6 -3.12946 -0.00271 -0.00643 0.00000 -0.00078 -3.13024 D7 -0.09374 -0.04842 -0.11426 0.00000 -0.11077 -0.20451 D8 1.00691 0.06420 0.13793 0.00000 0.12074 1.12765 D9 0.00276 0.00896 0.02940 0.00000 0.03189 0.03465 D10 -3.11017 0.01327 0.03431 0.00000 0.03897 -3.07121 D11 0.00400 -0.00720 -0.00716 0.00000 -0.00756 -0.00356 D12 -3.04849 0.03883 0.07592 0.00000 0.07557 -2.97292 D13 1.87387 0.00460 0.01487 0.00000 0.02761 1.90148 D14 3.11404 -0.01217 -0.01310 0.00000 -0.01610 3.09794 D15 0.06155 0.03385 0.06999 0.00000 0.06703 0.12859 D16 -1.29928 -0.00037 0.00894 0.00000 0.01907 -1.28021 D17 -0.00912 0.00273 -0.01779 0.00000 -0.02026 -0.02937 D18 -3.03114 0.05128 0.10344 0.00000 0.10710 -2.92404 D19 1.71004 0.04875 0.12045 0.00000 0.11942 1.82945 D20 3.03112 -0.04934 -0.11331 0.00000 -0.11859 2.91253 D21 0.00910 -0.00080 0.00791 0.00000 0.00877 0.01787 D22 -1.53291 -0.00333 0.02492 0.00000 0.02109 -1.51183 D23 -1.80030 -0.03695 -0.13556 0.00000 -0.13880 -1.93910 D24 1.46087 0.01159 -0.01434 0.00000 -0.01144 1.44942 D25 -0.08115 0.00907 0.00267 0.00000 0.00087 -0.08028 D26 -2.99435 0.01112 -0.02695 0.00000 -0.03170 -3.02605 D27 1.26101 -0.00809 -0.02446 0.00000 -0.01940 1.24162 D28 -0.79124 0.01745 -0.02868 0.00000 -0.01189 -0.80313 D29 -1.05475 0.01514 -0.00585 0.00000 -0.01466 -1.06941 D30 -3.08257 -0.00407 -0.00336 0.00000 -0.00236 -3.08493 D31 1.14836 0.02146 -0.00758 0.00000 0.00515 1.15351 D32 1.19946 0.01539 0.01030 0.00000 -0.00015 1.19931 D33 -0.82836 -0.00382 0.01279 0.00000 0.01215 -0.81621 D34 -2.88062 0.02172 0.00857 0.00000 0.01966 -2.86096 D35 3.10815 -0.01777 0.06452 0.00000 0.05404 -3.12100 D36 -1.22594 0.02926 0.07848 0.00000 0.05642 -1.16952 D37 0.86218 0.00017 0.11372 0.00000 0.07605 0.93822 D38 1.20220 -0.04370 -0.01684 0.00000 -0.00106 1.20115 D39 -3.13189 0.00333 -0.00288 0.00000 0.00133 -3.13056 D40 -1.04377 -0.02576 0.03235 0.00000 0.02095 -1.02282 D41 -0.99115 -0.05279 -0.07036 0.00000 -0.04629 -1.03743 D42 0.95795 -0.00576 -0.05639 0.00000 -0.04390 0.91405 D43 3.04607 -0.03486 -0.02116 0.00000 -0.02428 3.02179 D44 -1.22043 -0.00038 -0.10485 0.00000 -0.09585 -1.31628 D45 3.11747 -0.00116 -0.01861 0.00000 -0.01439 3.10307 D46 0.15245 0.06640 0.16240 0.00000 0.16712 0.31957 D47 1.94102 -0.01766 -0.10876 0.00000 -0.10404 1.83697 D48 -0.00427 -0.01845 -0.02252 0.00000 -0.02259 -0.02686 D49 -2.96929 0.04911 0.15849 0.00000 0.15892 -2.81036 D50 0.00643 -0.00107 0.00929 0.00000 0.01015 0.01659 D51 -3.12188 -0.01969 -0.00705 0.00000 -0.01095 -3.13283 D52 3.12875 0.01566 0.01314 0.00000 0.01814 -3.13630 D53 0.00044 -0.00296 -0.00320 0.00000 -0.00296 -0.00252 D54 -1.16986 0.06219 0.03619 0.00000 0.03253 -1.13733 D55 3.13271 0.06469 0.03866 0.00000 0.03316 -3.11732 D56 0.98490 0.06947 0.03679 0.00000 0.02480 1.00969 D57 -2.30748 -0.07145 -0.16638 0.00000 -0.16425 -2.47173 D58 1.99510 -0.06896 -0.16390 0.00000 -0.16363 1.83147 D59 -0.15272 -0.06418 -0.16578 0.00000 -0.17199 -0.32471 D60 1.00140 -0.00558 0.00502 0.00000 0.00687 1.00827 D61 -0.97921 -0.00309 0.00750 0.00000 0.00749 -0.97172 D62 -3.12703 0.00170 0.00562 0.00000 -0.00087 -3.12790 D63 1.36463 -0.02420 0.06683 0.00000 0.05708 1.42171 D64 -1.79068 -0.00496 0.08356 0.00000 0.07893 -1.71175 D65 -3.12821 0.00260 0.00707 0.00000 0.00202 -3.12619 D66 -0.00033 0.02184 0.02380 0.00000 0.02387 0.02354 D67 -0.14495 -0.06298 -0.15492 0.00000 -0.15901 -0.30395 D68 2.98293 -0.04374 -0.13820 0.00000 -0.13715 2.84578 D69 -1.19114 -0.05473 -0.05155 0.00000 -0.04129 -1.23243 D70 0.96514 -0.05010 -0.03745 0.00000 -0.03149 0.93365 D71 2.94642 -0.05006 -0.04253 0.00000 -0.03694 2.90948 D72 0.12200 0.05943 0.12788 0.00000 0.13167 0.25367 D73 2.27828 0.06406 0.14198 0.00000 0.14148 2.41976 D74 -2.02363 0.06410 0.13690 0.00000 0.13602 -1.88760 D75 3.11291 -0.00373 -0.02627 0.00000 -0.02114 3.09177 D76 -1.01399 0.00090 -0.01216 0.00000 -0.01134 -1.02533 D77 0.96728 0.00094 -0.01725 0.00000 -0.01679 0.95049 D78 0.01961 0.00276 0.02431 0.00000 0.02468 0.04429 D79 -2.20048 0.00370 -0.03371 0.00000 -0.03048 -2.23096 D80 2.10695 0.00329 -0.00805 0.00000 -0.00563 2.10132 D81 2.28074 -0.00446 0.09453 0.00000 0.09273 2.37347 D82 0.06065 -0.00352 0.03650 0.00000 0.03757 0.09821 D83 -1.91511 -0.00393 0.06217 0.00000 0.06242 -1.85269 D84 -2.07943 0.00145 0.04038 0.00000 0.03864 -2.04079 D85 1.98366 0.00239 -0.01764 0.00000 -0.01652 1.96714 D86 0.00790 0.00198 0.00802 0.00000 0.00834 0.01624 Item Value Threshold Converged? Maximum Force 0.236034 0.000450 NO RMS Force 0.043077 0.000300 NO Maximum Displacement 1.058501 0.001800 NO RMS Displacement 0.207076 0.001200 NO Predicted change in Energy=-2.067261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.996533 1.528641 -2.333591 2 8 0 -1.853747 0.476388 -2.618800 3 6 0 -1.212601 -0.739490 -2.378686 4 6 0 0.090059 -0.380464 -1.877588 5 6 0 0.161008 1.064458 -1.848888 6 1 0 0.836912 -1.124334 -1.759852 7 1 0 0.987140 1.716699 -1.716141 8 8 0 -1.713093 -1.804341 -2.613958 9 8 0 -1.368646 2.662138 -2.501426 10 6 0 1.231932 1.124963 -0.050116 11 6 0 -0.011885 1.819236 0.103691 12 6 0 0.012758 -0.874607 0.035758 13 6 0 1.264719 -0.210753 -0.075611 14 1 0 2.163226 1.657272 -0.137366 15 1 0 0.026600 2.888551 0.153607 16 1 0 0.018582 -1.947924 0.032009 17 1 0 2.200374 -0.721239 -0.182930 18 6 0 -1.512210 1.258875 0.679053 19 1 0 -2.455585 1.545045 0.275895 20 1 0 -1.674505 1.638920 1.685886 21 6 0 -1.401401 -0.297352 0.561101 22 1 0 -2.250353 -0.576908 0.030782 23 1 0 -1.521222 -0.785809 1.522613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386866 0.000000 3 C 2.278845 1.395379 0.000000 4 C 2.243502 2.249883 1.441152 0.000000 5 C 1.338022 2.235582 2.328457 1.446947 0.000000 6 H 3.275511 3.246498 2.175216 1.060658 2.292506 7 H 2.086042 3.228592 3.363137 2.286682 1.060913 8 O 3.420648 2.285067 1.199898 2.412680 3.511067 9 O 1.204763 2.242009 3.407417 3.431388 2.306129 10 C 3.216096 4.066965 3.856704 2.628658 2.094307 11 C 2.644678 3.550726 3.761780 2.962185 2.100511 12 C 3.522511 3.515068 2.710959 1.977637 2.708106 13 C 3.638300 4.082255 3.423570 2.157719 2.447214 14 H 3.850198 4.867040 4.707886 3.388033 2.699929 15 H 3.013688 4.128011 4.594650 3.849187 2.712079 16 H 4.325856 4.050888 2.964385 2.471559 3.554223 17 H 4.461784 4.878901 4.058334 2.727898 3.181689 18 C 3.068342 3.406577 3.665105 3.433819 3.037753 19 H 2.989736 3.143803 3.716303 3.850374 3.404736 20 H 4.077745 4.462502 4.731906 4.459814 4.024145 21 C 3.446362 3.303794 2.978838 2.859819 3.178631 22 H 3.405241 2.878718 2.628479 3.026218 3.470145 23 H 4.527945 4.342236 3.913761 3.784428 4.197666 6 7 8 9 10 6 H 0.000000 7 H 2.845338 0.000000 8 O 2.773884 4.527147 0.000000 9 O 4.444299 2.657114 4.481155 0.000000 10 C 2.852819 1.784857 4.881320 3.890352 0.000000 11 C 3.585785 2.078547 4.838392 3.055801 1.432743 12 C 1.991434 3.276193 3.296052 4.566634 2.343510 13 C 1.963242 2.546265 4.224937 4.590501 1.336362 14 H 3.482658 1.969579 5.756920 4.367225 1.076231 15 H 4.518980 2.406623 5.719194 3.007852 2.145826 16 H 2.135118 4.174159 3.165510 5.440163 3.304784 17 H 2.123252 3.125095 4.732677 5.436964 2.089015 18 C 4.140811 3.491892 4.501952 3.479253 2.842523 19 H 4.702168 3.981210 4.485636 3.184783 3.725659 20 H 5.080934 4.320208 5.508738 4.321354 3.424212 21 C 3.328778 3.866182 3.528338 4.258958 3.054670 22 H 3.610713 4.335175 2.964775 4.204867 3.876754 23 H 4.055856 4.800412 4.264439 5.301369 3.701943 11 12 13 14 15 11 C 0.000000 12 C 2.694811 0.000000 13 C 2.404729 1.421447 0.000000 14 H 2.194413 3.326394 2.073800 0.000000 15 H 1.071171 3.765028 3.345320 2.483120 0.000000 16 H 3.767965 1.073340 2.140608 4.198289 4.838010 17 H 3.380866 2.203862 1.071244 2.379238 4.227190 18 C 1.701770 2.700204 3.231201 3.786039 2.302145 19 H 2.465057 3.464837 4.128807 4.638620 2.825103 20 H 2.302207 3.447839 3.893995 4.248854 2.608297 21 C 2.572921 1.615257 2.742462 4.124922 3.514998 22 H 3.279872 2.282613 3.535693 4.949699 4.148374 23 H 3.328317 2.138157 3.262893 4.722217 4.215549 16 17 18 19 20 16 H 0.000000 17 H 2.512204 0.000000 18 C 3.611863 4.295014 0.000000 19 H 4.287403 5.198511 1.065076 0.000000 20 H 4.297360 4.906884 1.088341 1.614613 0.000000 21 C 2.240688 3.702168 1.564619 2.141745 2.255853 22 H 2.650991 4.458192 2.082118 2.145900 2.825042 23 H 2.437911 4.094303 2.211879 2.803609 2.435050 21 22 23 21 C 0.000000 22 H 1.039283 0.000000 23 H 1.085105 1.673568 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 0.939486 -1.372534 -0.277920 2 8 0 1.872356 -0.515427 0.286453 3 6 0 1.645064 0.790512 -0.149374 4 6 0 0.476663 0.704478 -0.988634 5 6 0 0.061393 -0.681369 -1.013818 6 1 0 0.179776 1.538950 -1.572166 7 1 0 -0.631772 -1.187416 -1.637497 8 8 0 2.357048 1.712686 0.137728 9 8 0 0.989633 -2.551282 -0.034010 10 6 0 -1.982225 -0.224818 -0.977651 11 6 0 -1.641694 -1.011101 0.170630 12 6 0 -0.936077 1.587988 0.076553 13 6 0 -1.649634 1.068111 -1.037483 14 1 0 -2.518856 -0.649795 -1.808130 15 1 0 -1.965414 -2.032151 0.178998 16 1 0 -0.672068 2.628124 0.054730 17 1 0 -1.915587 1.649986 -1.896699 18 6 0 -1.207908 -0.520488 1.741346 19 1 0 -0.462934 -0.996241 2.335534 20 1 0 -2.046338 -0.690266 2.414174 21 6 0 -0.785049 0.975368 1.563477 22 1 0 0.155213 1.031556 2.002635 23 1 0 -1.394427 1.642551 2.164292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1449945 0.9639302 0.7584429 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 836.7112257877 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.72D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942760 0.105391 0.094915 -0.301808 Ang= 38.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.411570279 A.U. after 18 cycles NFock= 18 Conv=0.32D-08 -V/T= 2.0010 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 -0.092512645 0.068550342 -0.058757981 2 8 -0.018528579 -0.015310250 0.006258616 3 6 -0.011283992 -0.004670793 -0.031732515 4 6 -0.005049243 -0.012845328 0.035583347 5 6 0.049747953 -0.022040724 0.010823872 6 1 0.005524787 0.004160659 -0.055067161 7 1 -0.002120788 -0.007010249 -0.059979524 8 8 0.000675586 0.010700110 0.007423410 9 8 -0.003272074 -0.000940360 -0.001411382 10 6 0.016733445 -0.008099165 0.114097700 11 6 -0.043869466 -0.017628249 -0.008330212 12 6 -0.032963104 0.014965295 -0.036030006 13 6 0.015309624 0.008561627 0.107297122 14 1 -0.007367948 0.008000485 -0.002555671 15 1 0.001325352 0.003548734 -0.014614667 16 1 -0.000884565 -0.001784975 -0.001327238 17 1 -0.005111400 -0.006617090 -0.002106774 18 6 0.070191391 -0.018776414 0.010103707 19 1 0.006540414 0.018109129 -0.037866254 20 1 0.021520601 -0.008786622 0.006194957 21 6 0.046886587 0.007923843 0.039009652 22 1 -0.012584255 -0.025315078 -0.032150970 23 1 0.001092318 0.005305072 0.005137973 ------------------------------------------------------------------- Cartesian Forces: Max 0.114097700 RMS 0.032726246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118128995 RMS 0.024465106 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00972 0.01004 0.01237 0.01352 Eigenvalues --- 0.01884 0.02132 0.02664 0.02750 0.02950 Eigenvalues --- 0.03109 0.03392 0.03838 0.03995 0.04175 Eigenvalues --- 0.04306 0.04794 0.05178 0.05791 0.07191 Eigenvalues --- 0.07455 0.07584 0.08152 0.08390 0.08982 Eigenvalues --- 0.09118 0.09772 0.11606 0.12427 0.13464 Eigenvalues --- 0.15077 0.15962 0.16000 0.18599 0.19318 Eigenvalues --- 0.20407 0.24129 0.24875 0.24969 0.27541 Eigenvalues --- 0.27781 0.28662 0.30642 0.31210 0.33077 Eigenvalues --- 0.34228 0.35324 0.35325 0.36210 0.36686 Eigenvalues --- 0.36688 0.36873 0.36895 0.37356 0.37902 Eigenvalues --- 0.37942 0.40989 0.45917 0.52088 0.53574 Eigenvalues --- 0.75454 1.12031 1.16570 RFO step: Lambda=-2.23351518D-01 EMin= 5.24578117D-03 Quartic linear search produced a step of 0.29494. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.11263982 RMS(Int)= 0.00419861 Iteration 2 RMS(Cart)= 0.00442261 RMS(Int)= 0.00205548 Iteration 3 RMS(Cart)= 0.00001932 RMS(Int)= 0.00205545 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00205545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62080 0.01979 -0.00165 0.03185 0.03119 2.65198 R2 2.52850 0.11813 -0.03142 0.23434 0.20218 2.73067 R3 2.27667 0.00032 -0.00397 0.00381 -0.00016 2.27651 R4 2.63688 0.01722 0.00455 0.02007 0.02600 2.66288 R5 2.72338 0.02902 -0.01407 0.06576 0.05157 2.77495 R6 2.26748 -0.01123 0.00034 -0.00993 -0.00959 2.25789 R7 2.73433 -0.00204 0.04008 -0.04967 -0.00814 2.72619 R8 2.00435 -0.00514 -0.00165 -0.00533 -0.00699 1.99736 R9 3.73719 0.06521 0.10347 0.04955 0.15317 3.89036 R10 2.00483 -0.01347 -0.00146 -0.01584 -0.01730 1.98754 R11 3.96939 0.06615 0.14853 0.00849 0.15847 4.12786 R12 2.70749 -0.00535 0.04004 -0.06382 -0.02329 2.68421 R13 2.52536 0.00937 -0.03921 0.05918 0.01924 2.54460 R14 2.03378 -0.00221 0.00119 -0.00491 -0.00372 2.03006 R15 2.02422 0.00291 -0.00097 0.00581 0.00484 2.02906 R16 3.21588 -0.07737 0.03769 -0.15825 -0.12146 3.09441 R17 2.68615 0.01232 0.04016 -0.04192 -0.00297 2.68318 R18 2.02832 0.00178 -0.00030 0.00329 0.00299 2.03131 R19 3.05239 -0.05825 0.01938 -0.11977 -0.10100 2.95139 R20 2.02436 -0.00110 -0.00056 -0.00102 -0.00158 2.02277 R21 2.01270 0.01341 -0.00858 0.03034 0.02176 2.03447 R22 2.05667 -0.00055 0.00131 -0.00230 -0.00098 2.05568 R23 2.95670 -0.02178 -0.01236 -0.02079 -0.03524 2.92147 R24 1.96396 0.03349 -0.00580 0.05688 0.05109 2.01505 R25 2.05055 0.00204 -0.00009 0.00366 0.00357 2.05412 A1 1.92410 -0.02826 0.00321 -0.05348 -0.05138 1.87272 A2 2.08781 0.01002 -0.00842 0.02936 0.02140 2.10921 A3 2.27060 0.01815 0.00501 0.02487 0.03030 2.30090 A4 1.91956 0.00768 0.00570 0.00517 0.01201 1.93157 A5 1.83183 0.01850 -0.00311 0.04009 0.03683 1.86866 A6 2.15064 -0.01187 -0.00184 -0.02097 -0.02279 2.12785 A7 2.30002 -0.00653 0.00488 -0.01930 -0.01434 2.28568 A8 1.87548 -0.00349 -0.00544 -0.00749 -0.01517 1.86032 A9 2.09480 0.00356 -0.00247 0.00422 0.00041 2.09521 A10 1.81195 -0.00803 0.03384 -0.00509 0.02868 1.84064 A11 2.29644 -0.00393 0.00432 -0.00990 -0.00819 2.28825 A12 1.80518 0.01135 -0.00148 0.02988 0.02954 1.83472 A13 1.31284 0.01402 -0.00395 0.03701 0.03313 1.34596 A14 1.87216 0.00526 -0.00082 0.01507 0.01583 1.88800 A15 2.10100 0.00330 -0.00512 -0.00595 -0.02031 2.08069 A16 1.71214 0.00127 0.05336 0.00270 0.05949 1.77163 A17 2.28445 -0.01213 0.00018 -0.02300 -0.02177 2.26267 A18 1.95328 -0.01409 -0.05234 -0.00027 -0.05227 1.90101 A19 1.29415 0.02503 0.02888 0.04612 0.07554 1.36969 A20 2.10330 -0.00184 -0.00578 -0.00225 -0.01142 2.09188 A21 2.11794 -0.00963 0.00338 -0.02643 -0.02216 2.09579 A22 2.06189 0.01165 0.00243 0.02925 0.03253 2.09442 A23 1.21816 0.08973 0.01348 0.17529 0.18954 1.40770 A24 1.98130 -0.00785 -0.02762 -0.00977 -0.03734 1.94396 A25 1.84266 -0.06763 0.05278 -0.11596 -0.05865 1.78402 A26 2.04603 -0.00018 -0.00933 0.00287 -0.00746 2.03857 A27 2.26804 -0.02955 0.01229 -0.07964 -0.07368 2.19436 A28 1.92264 0.02271 -0.01322 0.05322 0.03606 1.95870 A29 1.34188 0.08283 0.01360 0.15916 0.16992 1.51180 A30 1.81962 0.00035 -0.02131 0.01306 -0.00700 1.81263 A31 1.83339 -0.06491 0.04357 -0.10940 -0.06289 1.77051 A32 2.05100 0.00338 -0.00896 0.00832 -0.00347 2.04754 A33 2.25195 -0.02064 0.01251 -0.05282 -0.04473 2.20721 A34 1.94256 0.01092 -0.01183 0.02364 0.00908 1.95164 A35 2.03052 0.00770 -0.01590 0.02812 0.00692 2.03744 A36 2.09399 0.00427 0.00662 0.00801 0.01604 2.11003 A37 2.15865 -0.01211 0.00929 -0.03657 -0.02554 2.13312 A38 2.17055 -0.03600 0.02945 -0.08456 -0.05546 2.11509 A39 1.90632 -0.01032 0.00284 -0.02677 -0.02265 1.88366 A40 1.81274 0.03712 -0.02067 0.08177 0.05897 1.87171 A41 1.69539 0.02110 -0.01598 0.04626 0.02884 1.72422 A42 1.87700 -0.00267 -0.00370 -0.00262 -0.00368 1.87331 A43 2.01266 -0.01494 0.01101 -0.02541 -0.01314 1.99952 A44 2.02860 -0.00688 0.00142 -0.02293 -0.02429 2.00431 A45 2.04101 -0.01899 0.01775 -0.05071 -0.03103 2.00997 A46 1.79671 0.00877 -0.00992 0.02177 0.01220 1.80891 A47 1.82158 0.01807 -0.01011 0.04753 0.03714 1.85872 A48 1.95316 -0.00282 0.00410 0.00350 0.00894 1.96209 A49 1.81406 0.00187 -0.00321 0.00207 -0.00158 1.81247 D1 -0.05594 -0.00636 -0.01397 -0.01200 -0.02612 -0.08206 D2 3.12108 -0.00448 -0.00322 -0.03228 -0.03623 3.08486 D3 0.05162 0.00223 0.01198 0.00570 0.01811 0.06973 D4 2.97735 -0.01429 -0.02046 -0.05478 -0.07408 2.90327 D5 -1.97367 0.01546 0.04782 0.00019 0.04455 -1.92912 D6 -3.13024 -0.00029 -0.00023 0.02858 0.02919 -3.10104 D7 -0.20451 -0.01681 -0.03267 -0.03190 -0.06300 -0.26751 D8 1.12765 0.01294 0.03561 0.02307 0.05564 1.18329 D9 0.03465 0.00928 0.00940 0.01675 0.02698 0.06163 D10 -3.07121 0.00678 0.01149 0.02190 0.03429 -3.03692 D11 -0.00356 -0.00653 -0.00223 -0.01085 -0.01282 -0.01638 D12 -2.97292 0.01395 0.02229 0.05848 0.08093 -2.89199 D13 1.90148 0.00143 0.00814 0.01747 0.02637 1.92785 D14 3.09794 -0.00381 -0.00475 -0.01650 -0.02111 3.07683 D15 0.12859 0.01667 0.01977 0.05283 0.07263 0.20122 D16 -1.28021 0.00416 0.00563 0.01182 0.01807 -1.26213 D17 -0.02937 0.00275 -0.00597 0.00350 -0.00322 -0.03259 D18 -2.92404 0.01860 0.03159 0.06888 0.10066 -2.82337 D19 1.82945 0.00067 0.03522 0.01424 0.04980 1.87925 D20 2.91253 -0.01995 -0.03498 -0.07488 -0.11030 2.80223 D21 0.01787 -0.00410 0.00259 -0.00951 -0.00642 0.01145 D22 -1.51183 -0.02203 0.00622 -0.06415 -0.05728 -1.56911 D23 -1.93910 0.00819 -0.04094 -0.00061 -0.04182 -1.98092 D24 1.44942 0.02404 -0.00338 0.06477 0.06206 1.51149 D25 -0.08028 0.00611 0.00026 0.01013 0.01120 -0.06908 D26 -3.02605 0.01906 -0.00935 0.03477 0.02735 -2.99870 D27 1.24162 0.00147 -0.00572 0.00077 -0.00468 1.23694 D28 -0.80313 0.01659 -0.00351 0.01500 0.01308 -0.79005 D29 -1.06941 0.01649 -0.00432 0.03562 0.03301 -1.03640 D30 -3.08493 -0.00109 -0.00070 0.00162 0.00098 -3.08395 D31 1.15351 0.01403 0.00152 0.01585 0.01874 1.17225 D32 1.19931 0.01204 -0.00005 0.02438 0.02547 1.22478 D33 -0.81621 -0.00554 0.00358 -0.00962 -0.00656 -0.82277 D34 -2.86096 0.00958 0.00580 0.00461 0.01120 -2.84976 D35 -3.12100 -0.02717 0.01594 -0.04325 -0.03086 3.13133 D36 -1.16952 0.00322 0.01664 0.01847 0.02887 -1.14064 D37 0.93822 -0.01875 0.02243 0.00062 0.01597 0.95419 D38 1.20115 -0.02921 -0.00031 -0.06144 -0.05897 1.14217 D39 -3.13056 0.00119 0.00039 0.00028 0.00076 -3.12980 D40 -1.02282 -0.02079 0.00618 -0.01756 -0.01215 -1.03497 D41 -1.03743 -0.02396 -0.01365 -0.04994 -0.05791 -1.09534 D42 0.91405 0.00643 -0.01295 0.01178 0.00182 0.91586 D43 3.02179 -0.01555 -0.00716 -0.00606 -0.01109 3.01070 D44 -1.31628 0.03474 -0.02827 0.08268 0.05991 -1.25636 D45 3.10307 0.00545 -0.00425 0.01980 0.01580 3.11887 D46 0.31957 0.02644 0.04929 0.09504 0.14119 0.46076 D47 1.83697 0.01569 -0.03069 0.02354 -0.00227 1.83471 D48 -0.02686 -0.01360 -0.00666 -0.03934 -0.04639 -0.07324 D49 -2.81036 0.00740 0.04687 0.03590 0.07901 -2.73135 D50 0.01659 -0.00054 0.00299 -0.00153 0.00030 0.01689 D51 -3.13283 -0.02002 -0.00323 -0.06142 -0.06771 3.08265 D52 -3.13630 0.01777 0.00535 0.05539 0.06208 -3.07422 D53 -0.00252 -0.00172 -0.00087 -0.00450 -0.00593 -0.00846 D54 -1.13733 0.02772 0.00960 0.02390 0.03456 -1.10276 D55 -3.11732 0.03205 0.00978 0.04092 0.05011 -3.06721 D56 1.00969 0.03357 0.00731 0.03751 0.04367 1.05336 D57 -2.47173 -0.03334 -0.04844 -0.10635 -0.15290 -2.62463 D58 1.83147 -0.02900 -0.04826 -0.08933 -0.13736 1.69411 D59 -0.32471 -0.02749 -0.05073 -0.09274 -0.14380 -0.46851 D60 1.00827 -0.01062 0.00203 -0.02923 -0.02652 0.98174 D61 -0.97172 -0.00629 0.00221 -0.01221 -0.01098 -0.98270 D62 -3.12790 -0.00477 -0.00026 -0.01562 -0.01742 3.13787 D63 1.42171 -0.04479 0.01683 -0.10896 -0.09518 1.32653 D64 -1.71175 -0.02460 0.02328 -0.04685 -0.02640 -1.73815 D65 -3.12619 -0.00438 0.00059 -0.01748 -0.01781 3.13918 D66 0.02354 0.01582 0.00704 0.04464 0.05096 0.07450 D67 -0.30395 -0.02813 -0.04690 -0.09818 -0.14520 -0.44916 D68 2.84578 -0.00794 -0.04045 -0.03607 -0.07643 2.76935 D69 -1.23243 -0.02622 -0.01218 -0.01981 -0.03029 -1.26273 D70 0.93365 -0.02414 -0.00929 -0.01964 -0.02738 0.90628 D71 2.90948 -0.02504 -0.01090 -0.02667 -0.03598 2.87350 D72 0.25367 0.02622 0.03884 0.09043 0.12924 0.38292 D73 2.41976 0.02830 0.04173 0.09060 0.13216 2.55192 D74 -1.88760 0.02740 0.04012 0.08357 0.12355 -1.76405 D75 3.09177 0.00294 -0.00623 0.01247 0.00647 3.09824 D76 -1.02533 0.00502 -0.00334 0.01264 0.00938 -1.01595 D77 0.95049 0.00412 -0.00495 0.00561 0.00078 0.95127 D78 0.04429 0.00210 0.00728 0.00568 0.01396 0.05825 D79 -2.23096 0.01724 -0.00899 0.05020 0.04235 -2.18861 D80 2.10132 0.00663 -0.00166 0.02081 0.01944 2.12076 D81 2.37347 -0.01898 0.02735 -0.04514 -0.01716 2.35631 D82 0.09821 -0.00383 0.01108 -0.00062 0.01123 0.10944 D83 -1.85269 -0.01445 0.01841 -0.03001 -0.01168 -1.86438 D84 -2.04079 -0.00226 0.01140 -0.00307 0.00905 -2.03174 D85 1.96714 0.01289 -0.00487 0.04144 0.03743 2.00457 D86 0.01624 0.00227 0.00246 0.01206 0.01452 0.03076 Item Value Threshold Converged? Maximum Force 0.118129 0.000450 NO RMS Force 0.024465 0.000300 NO Maximum Displacement 0.555804 0.001800 NO RMS Displacement 0.113146 0.001200 NO Predicted change in Energy=-1.496791D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151516 1.588268 -2.459934 2 8 0 -1.994193 0.486064 -2.670846 3 6 0 -1.311694 -0.718923 -2.410330 4 6 0 0.026985 -0.359794 -1.925265 5 6 0 0.096706 1.081105 -1.937649 6 1 0 0.787975 -1.091994 -1.881201 7 1 0 0.937574 1.712434 -1.913931 8 8 0 -1.806381 -1.784699 -2.627153 9 8 0 -1.531893 2.708799 -2.685713 10 6 0 1.279591 1.124404 0.155290 11 6 0 0.036536 1.810837 0.120344 12 6 0 0.047319 -0.881364 0.066157 13 6 0 1.302593 -0.221851 0.139523 14 1 0 2.200494 1.677500 0.147268 15 1 0 0.074509 2.883282 0.156660 16 1 0 0.054959 -1.956147 0.050703 17 1 0 2.230102 -0.755417 0.111189 18 6 0 -1.395528 1.223328 0.654584 19 1 0 -2.325979 1.534413 0.211258 20 1 0 -1.557174 1.600317 1.662108 21 6 0 -1.327056 -0.317459 0.548191 22 1 0 -2.169391 -0.618627 -0.032152 23 1 0 -1.483012 -0.806513 1.506344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403369 0.000000 3 C 2.313277 1.409137 0.000000 4 C 2.338735 2.314417 1.468442 0.000000 5 C 1.445011 2.294235 2.333907 1.442638 0.000000 6 H 3.358625 3.294581 2.197219 1.056960 2.281096 7 H 2.162830 3.266828 3.349196 2.263500 1.051759 8 O 3.440017 2.278935 1.194825 2.425743 3.508560 9 O 1.204679 2.270351 3.445809 3.524861 2.421017 10 C 3.600673 4.371749 4.085953 2.846151 2.404471 11 C 2.849358 3.697246 3.823835 2.982657 2.184368 12 C 3.730607 3.678154 2.829539 2.058691 2.805167 13 C 4.007039 4.389546 3.685556 2.430957 2.732490 14 H 4.247521 5.191983 4.961815 3.629064 3.021338 15 H 3.166506 4.245112 4.635393 3.854116 2.763053 16 H 4.507966 4.191688 3.074922 2.540389 3.630453 17 H 4.851688 5.208231 4.347840 3.026118 3.481656 18 C 3.145306 3.458388 3.629472 3.344464 2.994438 19 H 2.918481 3.084743 3.602641 3.699890 3.269968 20 H 4.141972 4.495224 4.692961 4.384158 3.995391 21 C 3.565308 3.384216 2.985675 2.820142 3.187864 22 H 3.435197 2.865963 2.530105 2.911174 3.413972 23 H 4.645022 4.402384 3.921397 3.775657 4.233166 6 7 8 9 10 6 H 0.000000 7 H 2.808606 0.000000 8 O 2.786928 4.501990 0.000000 9 O 4.524937 2.772483 4.502254 0.000000 10 C 3.049820 2.178171 5.072286 4.299540 0.000000 11 C 3.605172 2.227067 4.885996 3.337704 1.420421 12 C 2.094073 3.382468 3.392069 4.791239 2.355747 13 C 2.259492 2.844534 4.445526 4.960341 1.346545 14 H 3.712141 2.417587 5.978233 4.797924 1.074263 15 H 4.523796 2.530437 5.751296 3.269565 2.132105 16 H 2.239716 4.254090 3.265715 5.636292 3.316694 17 H 2.482466 3.444129 4.985091 5.828899 2.106927 18 C 4.069227 3.504263 4.470662 3.658252 2.723112 19 H 4.579641 3.898576 4.398075 3.225243 3.629239 20 H 5.030239 4.361696 5.469752 4.486972 3.247188 21 C 3.312885 3.912934 3.530630 4.433771 3.004654 22 H 3.519812 4.316037 2.868018 4.303435 3.868950 23 H 4.088318 4.889030 4.259954 5.471120 3.631220 11 12 13 14 15 11 C 0.000000 12 C 2.692767 0.000000 13 C 2.394804 1.419877 0.000000 14 H 2.168229 3.345224 2.100910 0.000000 15 H 1.073732 3.765832 3.339212 2.444137 0.000000 16 H 3.767672 1.074921 2.138284 4.220904 4.840628 17 H 3.376014 2.186877 1.070406 2.433364 4.229512 18 C 1.637494 2.618737 3.103818 3.659920 2.272528 19 H 2.380368 3.389628 4.031891 4.529186 2.754046 20 H 2.227390 3.358601 3.717100 4.052254 2.564130 21 C 2.563606 1.561811 2.662931 4.072371 3.516023 22 H 3.285067 2.234391 3.498797 4.939665 4.163425 23 H 3.328744 2.102773 3.157471 4.646033 4.226358 16 17 18 19 20 16 H 0.000000 17 H 2.485289 0.000000 18 C 3.546497 4.166041 0.000000 19 H 4.228316 5.100119 1.076593 0.000000 20 H 4.224220 4.722107 1.087821 1.643280 0.000000 21 C 2.200626 3.610561 1.545973 2.130916 2.229715 22 H 2.596836 4.403953 2.112646 2.172407 2.858154 23 H 2.409544 3.966898 2.203044 2.804956 2.413005 21 22 23 21 C 0.000000 22 H 1.066316 0.000000 23 H 1.086993 1.695108 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344677 -1.225218 -0.246392 2 8 0 2.040384 -0.132564 0.293555 3 6 0 1.504120 1.081592 -0.179638 4 6 0 0.341766 0.744284 -1.011190 5 6 0 0.243536 -0.694994 -1.017369 6 1 0 -0.081055 1.472424 -1.650093 7 1 0 -0.272774 -1.329487 -1.678458 8 8 0 2.010127 2.135066 0.068868 9 8 0 1.688745 -2.355030 -0.008918 10 6 0 -2.153293 -0.614800 -0.843415 11 6 0 -1.468685 -1.293294 0.199922 12 6 0 -1.299061 1.390014 0.051321 13 6 0 -2.087645 0.727598 -0.926120 14 1 0 -2.683787 -1.173779 -1.591853 15 1 0 -1.571920 -2.361567 0.232076 16 1 0 -1.238326 2.461612 -0.007364 17 1 0 -2.552218 1.251773 -1.735553 18 6 0 -1.090537 -0.663245 1.663284 19 1 0 -0.221598 -0.995055 2.205410 20 1 0 -1.856485 -0.974919 2.370064 21 6 0 -0.965342 0.867268 1.484716 22 1 0 -0.001681 1.137238 1.852823 23 1 0 -1.651415 1.416751 2.124190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1622927 0.8917131 0.6927590 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.5090726546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994704 0.011198 -0.012791 -0.101363 Ang= 11.80 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.539140768 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025340146 0.017178333 -0.016370335 2 8 0.002455525 -0.007159610 0.008902761 3 6 -0.005035161 0.004036260 -0.019844469 4 6 -0.006689716 0.015676022 0.033577553 5 6 -0.000820315 -0.008117322 0.015922618 6 1 0.006678788 0.003854400 -0.035371310 7 1 0.007054314 -0.002815132 -0.027614038 8 8 -0.000168957 0.005141974 0.006118373 9 8 0.007559807 -0.017713558 0.004590282 10 6 -0.011219441 0.009240464 0.047351561 11 6 -0.031443984 -0.015312774 -0.013126243 12 6 -0.010726950 0.008624739 -0.027356554 13 6 -0.018002918 -0.005465593 0.043380657 14 1 -0.003589432 0.004081994 -0.003660232 15 1 -0.000181260 0.001509869 -0.010848614 16 1 0.000235977 -0.000909033 -0.003558298 17 1 -0.002378036 -0.004800552 -0.002693060 18 6 0.043081589 -0.002666230 0.006245655 19 1 0.011775804 0.014198513 -0.025831436 20 1 0.015381519 -0.008619762 0.005528301 21 6 0.019128148 -0.002349428 0.025255451 22 1 0.002398301 -0.014260282 -0.015127357 23 1 -0.000153458 0.006646705 0.004528735 ------------------------------------------------------------------- Cartesian Forces: Max 0.047351561 RMS 0.016196281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056730081 RMS 0.010426359 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.28D-01 DEPred=-1.50D-01 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 8.4853D-01 2.1834D+00 Trust test= 8.52D-01 RLast= 7.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00970 0.01003 0.01215 0.01364 Eigenvalues --- 0.01996 0.02115 0.02653 0.02812 0.03133 Eigenvalues --- 0.03448 0.03566 0.04011 0.04084 0.04361 Eigenvalues --- 0.04821 0.04989 0.05193 0.06170 0.07406 Eigenvalues --- 0.07538 0.07658 0.07790 0.08005 0.08797 Eigenvalues --- 0.09076 0.09979 0.11927 0.12411 0.13257 Eigenvalues --- 0.15211 0.15877 0.15988 0.18417 0.19503 Eigenvalues --- 0.20255 0.21447 0.24059 0.24915 0.25006 Eigenvalues --- 0.27931 0.29799 0.30383 0.31596 0.32911 Eigenvalues --- 0.35187 0.35324 0.35326 0.35872 0.36687 Eigenvalues --- 0.36690 0.36873 0.36883 0.37765 0.37896 Eigenvalues --- 0.40431 0.44932 0.46103 0.52912 0.53841 Eigenvalues --- 0.74042 1.12014 1.16183 RFO step: Lambda=-1.04584449D-01 EMin= 5.28517972D-03 Quartic linear search produced a step of 1.32254. Iteration 1 RMS(Cart)= 0.13385341 RMS(Int)= 0.02754412 Iteration 2 RMS(Cart)= 0.03476002 RMS(Int)= 0.00835285 Iteration 3 RMS(Cart)= 0.00086239 RMS(Int)= 0.00832644 Iteration 4 RMS(Cart)= 0.00000892 RMS(Int)= 0.00832644 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00832644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65198 -0.00068 0.04125 -0.04166 -0.00010 2.65188 R2 2.73067 0.01629 0.26739 -0.17115 0.09656 2.82723 R3 2.27651 -0.01972 -0.00021 -0.04574 -0.04595 2.23056 R4 2.66288 -0.00661 0.03438 -0.05545 -0.02142 2.64146 R5 2.77495 0.00606 0.06820 -0.02956 0.03831 2.81326 R6 2.25789 -0.00563 -0.01268 -0.00318 -0.01586 2.24204 R7 2.72619 -0.01696 -0.01077 -0.07117 -0.09102 2.63517 R8 1.99736 0.00066 -0.00924 0.01404 0.00480 2.00216 R9 3.89036 0.01821 0.20258 -0.08053 0.11743 4.00780 R10 1.98754 0.00333 -0.02288 0.04393 0.02105 2.00859 R11 4.12786 0.01031 0.20958 -0.15341 0.05509 4.18295 R12 2.68421 -0.01718 -0.03080 -0.04408 -0.06767 2.61653 R13 2.54460 0.00985 0.02545 0.05151 0.08580 2.63040 R14 2.03006 -0.00095 -0.00492 0.00036 -0.00456 2.02551 R15 2.02906 0.00113 0.00640 -0.00091 0.00549 2.03455 R16 3.09441 -0.05673 -0.16064 -0.13597 -0.29925 2.79516 R17 2.68318 -0.01240 -0.00392 -0.05159 -0.05463 2.62855 R18 2.03131 0.00096 0.00395 0.00059 0.00454 2.03585 R19 2.95139 -0.03035 -0.13357 -0.03120 -0.16165 2.78974 R20 2.02277 0.00040 -0.00209 0.00429 0.00220 2.02497 R21 2.03447 0.00456 0.02878 -0.00872 0.02006 2.05453 R22 2.05568 -0.00015 -0.00130 0.00072 -0.00058 2.05511 R23 2.92147 -0.00390 -0.04660 0.03186 -0.01429 2.90717 R24 2.01505 0.01037 0.06756 -0.01548 0.05208 2.06713 R25 2.05412 0.00102 0.00472 0.00034 0.00506 2.05918 A1 1.87272 -0.00360 -0.06796 0.04178 -0.02717 1.84555 A2 2.10921 0.00376 0.02830 0.00156 0.03022 2.13943 A3 2.30090 -0.00019 0.04008 -0.04325 -0.00275 2.29816 A4 1.93157 -0.00005 0.01589 -0.01817 -0.00369 1.92788 A5 1.86866 0.00169 0.04870 -0.03644 0.01000 1.87865 A6 2.12785 -0.00169 -0.03014 0.02002 -0.00914 2.11871 A7 2.28568 0.00014 -0.01896 0.01797 -0.00004 2.28564 A8 1.86032 0.00130 -0.02006 0.02050 0.00042 1.86074 A9 2.09521 0.00046 0.00054 -0.01142 -0.02602 2.06919 A10 1.84064 -0.00837 0.03794 -0.02965 0.01064 1.85128 A11 2.28825 -0.00498 -0.01084 -0.04061 -0.07265 2.21560 A12 1.83472 0.00432 0.03907 0.01606 0.04583 1.88055 A13 1.34596 0.01202 0.04381 0.09788 0.15335 1.49932 A14 1.88800 0.00032 0.02094 -0.01178 0.00953 1.89752 A15 2.08069 0.00283 -0.02686 0.00100 -0.04741 2.03328 A16 1.77163 -0.00488 0.07867 -0.02811 0.06087 1.83250 A17 2.26267 -0.00565 -0.02880 -0.01942 -0.05594 2.20673 A18 1.90101 -0.00086 -0.06913 0.03457 -0.04528 1.85574 A19 1.36969 0.01182 0.09991 0.07287 0.17793 1.54762 A20 2.09188 -0.00177 -0.01510 -0.00380 -0.03845 2.05343 A21 2.09579 -0.00462 -0.02931 -0.00983 -0.03571 2.06008 A22 2.09442 0.00598 0.04302 0.01078 0.05788 2.15229 A23 1.40770 0.03195 0.25068 0.01971 0.28500 1.69270 A24 1.94396 -0.00359 -0.04938 -0.01781 -0.07627 1.86769 A25 1.78402 -0.02344 -0.07756 0.05453 0.00517 1.78919 A26 2.03857 0.00100 -0.00987 0.01257 -0.00247 2.03609 A27 2.19436 -0.01404 -0.09745 -0.06729 -0.18991 2.00444 A28 1.95870 0.00958 0.04769 0.02151 0.05624 2.01495 A29 1.51180 0.02758 0.22473 0.01213 0.23928 1.75108 A30 1.81263 0.00135 -0.00925 0.00610 -0.00938 1.80325 A31 1.77051 -0.02215 -0.08317 0.05213 -0.00438 1.76613 A32 2.04754 0.00147 -0.00459 0.00400 -0.01031 2.03723 A33 2.20721 -0.01116 -0.05916 -0.06394 -0.14803 2.05918 A34 1.95164 0.00624 0.01201 0.02742 0.02898 1.98062 A35 2.03744 0.00498 0.00915 0.02260 0.00589 2.04333 A36 2.11003 0.00229 0.02121 0.00314 0.02932 2.13934 A37 2.13312 -0.00792 -0.03377 -0.03021 -0.05621 2.07690 A38 2.11509 -0.02676 -0.07335 -0.13358 -0.20724 1.90785 A39 1.88366 -0.00493 -0.02996 -0.01435 -0.03838 1.84529 A40 1.87171 0.02147 0.07799 0.05670 0.12264 1.99435 A41 1.72422 0.01413 0.03814 0.06994 0.09929 1.82351 A42 1.87331 0.00216 -0.00487 0.04608 0.05793 1.93124 A43 1.99952 -0.00900 -0.01737 -0.03299 -0.04745 1.95207 A44 2.00431 -0.00872 -0.03213 -0.03154 -0.07442 1.92989 A45 2.00997 -0.01247 -0.04104 -0.07291 -0.10487 1.90510 A46 1.80891 0.00974 0.01613 0.05543 0.07391 1.88282 A47 1.85872 0.01254 0.04911 0.05402 0.10110 1.95982 A48 1.96209 -0.00154 0.01182 -0.01759 -0.00346 1.95863 A49 1.81247 0.00077 -0.00209 0.01393 0.01062 1.82309 D1 -0.08206 -0.00418 -0.03455 -0.05135 -0.08240 -0.16446 D2 3.08486 -0.00321 -0.04791 -0.05415 -0.09804 2.98682 D3 0.06973 0.00162 0.02395 0.03185 0.05465 0.12438 D4 2.90327 -0.00673 -0.09798 -0.05868 -0.15359 2.74968 D5 -1.92912 0.00468 0.05892 0.01040 0.07334 -1.85578 D6 -3.10104 0.00058 0.03861 0.03624 0.07290 -3.02814 D7 -0.26751 -0.00776 -0.08332 -0.05429 -0.13533 -0.40284 D8 1.18329 0.00364 0.07358 0.01479 0.09159 1.27488 D9 0.06163 0.00539 0.03568 0.04633 0.08185 0.14348 D10 -3.03692 0.00224 0.04535 0.01256 0.05710 -2.97982 D11 -0.01638 -0.00401 -0.01695 -0.02769 -0.04356 -0.05994 D12 -2.89199 0.00740 0.10703 0.08232 0.19281 -2.69918 D13 1.92785 -0.00220 0.03488 -0.01388 0.01314 1.94099 D14 3.07683 -0.00052 -0.02792 0.01013 -0.01585 3.06098 D15 0.20122 0.01089 0.09606 0.12014 0.22051 0.42174 D16 -1.26213 0.00129 0.02390 0.02394 0.04085 -1.22128 D17 -0.03259 0.00147 -0.00426 -0.00217 -0.00712 -0.03971 D18 -2.82337 0.00878 0.13313 0.09586 0.22341 -2.59996 D19 1.87925 -0.00442 0.06586 -0.02410 0.04586 1.92511 D20 2.80223 -0.01033 -0.14587 -0.12095 -0.25796 2.54428 D21 0.01145 -0.00303 -0.00849 -0.02292 -0.02743 -0.01597 D22 -1.56911 -0.01623 -0.07576 -0.14288 -0.20498 -1.77409 D23 -1.98092 0.00847 -0.05531 0.01581 -0.03979 -2.02071 D24 1.51149 0.01578 0.08208 0.11383 0.19074 1.70222 D25 -0.06908 0.00258 0.01481 -0.00613 0.01319 -0.05589 D26 -2.99870 0.00942 0.03617 0.00471 0.05160 -2.94710 D27 1.23694 0.00101 -0.00619 -0.00279 -0.01020 1.22673 D28 -0.79005 0.00205 0.01730 -0.05419 -0.03678 -0.82684 D29 -1.03640 0.00925 0.04365 0.02210 0.07662 -0.95978 D30 -3.08395 0.00083 0.00129 0.01460 0.01482 -3.06913 D31 1.17225 0.00187 0.02478 -0.03680 -0.01176 1.16049 D32 1.22478 0.00570 0.03369 -0.00544 0.04202 1.26679 D33 -0.82277 -0.00271 -0.00867 -0.01294 -0.01978 -0.84255 D34 -2.84976 -0.00168 0.01481 -0.06435 -0.04636 -2.89612 D35 3.13133 -0.01405 -0.04081 -0.02153 -0.06563 3.06570 D36 -1.14064 -0.00164 0.03819 -0.00107 0.02938 -1.11126 D37 0.95419 -0.00562 0.02112 0.04720 0.06180 1.01599 D38 1.14217 -0.01182 -0.07799 -0.00819 -0.08586 1.05631 D39 -3.12980 0.00060 0.00100 0.01226 0.00915 -3.12065 D40 -1.03497 -0.00339 -0.01607 0.06053 0.04156 -0.99340 D41 -1.09534 -0.00909 -0.07659 -0.00811 -0.07806 -1.17340 D42 0.91586 0.00333 0.00241 0.01234 0.01696 0.93282 D43 3.01070 -0.00066 -0.01466 0.06061 0.04937 3.06007 D44 -1.25636 0.01566 0.07924 0.02715 0.11821 -1.13816 D45 3.11887 0.00442 0.02089 0.03765 0.05331 -3.11101 D46 0.46076 0.01005 0.18674 0.11232 0.27372 0.73448 D47 1.83471 0.00634 -0.00300 -0.03780 -0.02377 1.81093 D48 -0.07324 -0.00490 -0.06135 -0.02730 -0.08867 -0.16192 D49 -2.73135 0.00073 0.10450 0.04737 0.13174 -2.59962 D50 0.01689 -0.00045 0.00040 0.00229 -0.00308 0.01381 D51 3.08265 -0.01023 -0.08955 -0.06393 -0.16163 2.92102 D52 -3.07422 0.00918 0.08210 0.06779 0.14992 -2.92430 D53 -0.00846 -0.00060 -0.00785 0.00157 -0.00863 -0.01709 D54 -1.10276 0.00715 0.04571 -0.07120 -0.01910 -1.12186 D55 -3.06721 0.00857 0.06627 -0.07145 -0.00869 -3.07590 D56 1.05336 0.00948 0.05775 -0.05710 -0.00044 1.05292 D57 -2.62463 -0.01345 -0.20222 -0.12222 -0.31043 -2.93506 D58 1.69411 -0.01203 -0.18166 -0.12247 -0.30002 1.39409 D59 -0.46851 -0.01112 -0.19018 -0.10813 -0.29177 -0.76028 D60 0.98174 -0.00636 -0.03508 -0.04969 -0.08002 0.90172 D61 -0.98270 -0.00494 -0.01452 -0.04994 -0.06961 -1.05231 D62 3.13787 -0.00403 -0.02303 -0.03559 -0.06136 3.07651 D63 1.32653 -0.01966 -0.12587 -0.04857 -0.17564 1.15089 D64 -1.73815 -0.01023 -0.03492 0.01698 -0.02689 -1.76504 D65 3.13918 -0.00377 -0.02356 -0.03516 -0.05572 3.08346 D66 0.07450 0.00566 0.06740 0.03040 0.09303 0.16753 D67 -0.44916 -0.01148 -0.19204 -0.11662 -0.29674 -0.74590 D68 2.76935 -0.00205 -0.10108 -0.05106 -0.14799 2.62136 D69 -1.26273 -0.00421 -0.04007 0.06891 0.02739 -1.23533 D70 0.90628 -0.00519 -0.03621 0.05316 0.02266 0.92894 D71 2.87350 -0.00406 -0.04759 0.07017 0.02654 2.90004 D72 0.38292 0.01118 0.17093 0.10722 0.26996 0.65287 D73 2.55192 0.01020 0.17479 0.09147 0.26523 2.81715 D74 -1.76405 0.01134 0.16341 0.10848 0.26911 -1.49494 D75 3.09824 0.00308 0.00855 0.02594 0.02979 3.12803 D76 -1.01595 0.00210 0.01241 0.01020 0.02506 -0.99088 D77 0.95127 0.00324 0.00103 0.02720 0.02894 0.98022 D78 0.05825 0.00054 0.01847 0.00396 0.02418 0.08243 D79 -2.18861 0.01330 0.05601 0.07998 0.13854 -2.05007 D80 2.12076 0.00595 0.02571 0.04110 0.06481 2.18557 D81 2.35631 -0.01668 -0.02270 -0.09255 -0.11158 2.24472 D82 0.10944 -0.00392 0.01485 -0.01653 0.00278 0.11222 D83 -1.86438 -0.01127 -0.01545 -0.05541 -0.07095 -1.93532 D84 -2.03174 -0.00279 0.01196 0.00256 0.01854 -2.01321 D85 2.00457 0.00997 0.04951 0.07858 0.13290 2.13747 D86 0.03076 0.00261 0.01921 0.03970 0.05918 0.08993 Item Value Threshold Converged? Maximum Force 0.056730 0.000450 NO RMS Force 0.010426 0.000300 NO Maximum Displacement 0.747879 0.001800 NO RMS Displacement 0.158512 0.001200 NO Predicted change in Energy=-2.952087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288547 1.610668 -2.574350 2 8 0 -2.127359 0.490961 -2.683647 3 6 0 -1.405509 -0.684307 -2.456651 4 6 0 -0.048440 -0.295941 -1.983569 5 6 0 0.004778 1.096897 -2.025091 6 1 0 0.754622 -0.968870 -2.141043 7 1 0 0.867148 1.690503 -2.208686 8 8 0 -1.882647 -1.751522 -2.659174 9 8 0 -1.637521 2.697881 -2.873414 10 6 0 1.220477 1.144516 0.441087 11 6 0 0.045172 1.781047 0.079660 12 6 0 0.055434 -0.886512 0.050731 13 6 0 1.229154 -0.247399 0.436366 14 1 0 2.108220 1.738504 0.530284 15 1 0 0.064810 2.857339 0.060681 16 1 0 0.084995 -1.962023 -0.004273 17 1 0 2.132812 -0.818960 0.506950 18 6 0 -1.185102 1.177541 0.636479 19 1 0 -2.052197 1.604895 0.138942 20 1 0 -1.253443 1.538711 1.659989 21 6 0 -1.222661 -0.358880 0.567885 22 1 0 -2.041798 -0.726382 -0.057034 23 1 0 -1.400872 -0.810702 1.543321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403316 0.000000 3 C 2.300965 1.397801 0.000000 4 C 2.349903 2.330500 1.488714 0.000000 5 C 1.496107 2.312328 2.312539 1.394473 0.000000 6 H 3.319083 3.275872 2.201534 1.059500 2.200705 7 H 2.187945 3.260607 3.296388 2.198850 1.062900 8 O 3.415329 2.255928 1.186434 2.437103 3.475331 9 O 1.180362 2.268579 3.415657 3.504279 2.445393 10 C 3.950362 4.625916 4.317092 3.092576 2.749950 11 C 2.975165 3.744339 3.822999 2.929089 2.213520 12 C 3.864355 3.760164 2.908987 2.120835 2.871500 13 C 4.342308 4.641749 3.937243 2.736912 3.060228 14 H 4.603599 5.461305 5.209423 3.887108 3.371360 15 H 3.213900 4.235172 4.587162 3.759649 2.730056 16 H 4.610427 4.253315 3.141389 2.590608 3.667033 17 H 5.206073 5.481319 4.617443 3.351730 3.822338 18 C 3.241562 3.518874 3.616975 3.213690 2.916551 19 H 2.818715 3.035376 3.520761 3.483285 3.028572 20 H 4.235096 4.552876 4.680990 4.253646 3.918946 21 C 3.709057 3.480397 3.047483 2.809390 3.217051 22 H 3.516542 2.896263 2.482902 2.805405 3.374325 23 H 4.778166 4.482116 4.001972 3.812218 4.283497 6 7 8 9 10 6 H 0.000000 7 H 2.662612 0.000000 8 O 2.799320 4.428527 0.000000 9 O 4.438894 2.780294 4.461297 0.000000 10 C 3.369097 2.728414 5.256237 4.644030 0.000000 11 C 3.605120 2.433182 4.867930 3.520325 1.384610 12 C 2.302068 3.522052 3.442090 4.925910 2.373768 13 C 2.718223 3.298911 4.639834 5.277039 1.391950 14 H 4.037089 3.007412 6.187079 5.151324 1.071852 15 H 4.468031 2.674935 5.694893 3.395920 2.100961 16 H 2.449600 4.337298 3.311258 5.737050 3.337402 17 H 2.988937 3.908195 5.197877 6.165261 2.166086 18 C 4.010516 3.545395 4.464001 3.851683 2.413727 19 H 4.438562 3.747167 4.373070 3.231233 3.318680 20 H 4.976759 4.414362 5.465959 4.694991 2.785927 21 C 3.408815 4.034429 3.576163 4.621519 2.871445 22 H 3.495978 4.351196 2.801317 4.452080 3.793523 23 H 4.271500 5.047524 4.333384 5.645680 3.450980 11 12 13 14 15 11 C 0.000000 12 C 2.667736 0.000000 13 C 2.375637 1.390970 0.000000 14 H 2.112118 3.366691 2.173796 0.000000 15 H 1.076638 3.743875 3.337100 2.376519 0.000000 16 H 3.744224 1.077323 2.107890 4.251246 4.819842 17 H 3.361675 2.127957 1.071570 2.557688 4.241575 18 C 1.479135 2.478375 2.810540 3.342444 2.171531 19 H 2.105588 3.264505 3.779778 4.180918 2.460988 20 H 2.059749 3.191328 3.294045 3.552032 2.456493 21 C 2.534769 1.476268 2.457869 3.936395 3.501272 22 H 3.265169 2.106095 3.342454 4.862433 4.158691 23 H 3.309156 2.086720 2.908556 4.454035 4.219120 16 17 18 19 20 16 H 0.000000 17 H 2.400312 0.000000 18 C 3.446821 3.874448 0.000000 19 H 4.160650 4.850238 1.087211 0.000000 20 H 4.100772 4.284254 1.087515 1.719294 0.000000 21 C 2.146484 3.387416 1.538410 2.174519 2.189633 22 H 2.460253 4.213552 2.199956 2.339522 2.949630 23 H 2.434828 3.682534 2.195912 2.869079 2.356924 21 22 23 21 C 0.000000 22 H 1.093877 0.000000 23 H 1.089669 1.725987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582619 -1.144309 -0.153846 2 8 0 2.099007 0.034356 0.405964 3 6 0 1.490647 1.154779 -0.167096 4 6 0 0.371050 0.672576 -1.021645 5 6 0 0.411236 -0.720770 -0.982587 6 1 0 0.055061 1.278075 -1.831621 7 1 0 0.116112 -1.382871 -1.759942 8 8 0 1.892156 2.251264 0.042994 9 8 0 2.048831 -2.207246 0.060783 10 6 0 -2.319532 -0.811345 -0.671255 11 6 0 -1.366926 -1.362498 0.168932 12 6 0 -1.412919 1.295134 -0.058414 13 6 0 -2.354058 0.575348 -0.787086 14 1 0 -2.858106 -1.470167 -1.322989 15 1 0 -1.335348 -2.437253 0.224200 16 1 0 -1.408639 2.363788 -0.194748 17 1 0 -2.913851 1.076731 -1.550963 18 6 0 -1.188403 -0.654423 1.455245 19 1 0 -0.292132 -1.023679 1.947561 20 1 0 -2.005044 -0.988077 2.091217 21 6 0 -1.147747 0.878569 1.332818 22 1 0 -0.189305 1.295296 1.655764 23 1 0 -1.884508 1.362802 1.973192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377565 0.8339031 0.6412197 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.4709716778 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= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999082 0.016834 0.008619 -0.038434 Ang= 4.91 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.592188874 A.U. after 16 cycles NFock= 16 Conv=0.54D-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 0.006110717 -0.027130283 0.014482694 2 8 0.004487912 0.001997045 0.001261025 3 6 -0.000215747 0.007554120 -0.001521503 4 6 -0.000273859 -0.010174576 0.025909776 5 6 0.005120968 0.025783146 0.019723804 6 1 0.003646200 0.000917335 -0.012016125 7 1 0.002916456 -0.002730221 -0.005113050 8 8 -0.002568902 -0.009398510 0.002153198 9 8 -0.004979563 0.016399344 -0.003846719 10 6 0.015793843 -0.020199930 -0.004988974 11 6 0.010948672 0.003040483 -0.011676259 12 6 0.009985763 -0.019551506 -0.011181214 13 6 0.007821204 0.023683301 -0.004400058 14 1 0.004990620 -0.005951625 0.000749786 15 1 -0.002935430 -0.001260711 -0.009304382 16 1 0.000772996 0.000745602 -0.007426411 17 1 0.002877959 0.003723969 0.001615166 18 6 -0.041625167 0.011931139 0.000217016 19 1 -0.000386879 -0.003648499 0.000915730 20 1 0.000382147 -0.006079797 0.001249835 21 6 -0.028681200 -0.003221699 -0.002788973 22 1 0.003228420 0.006695667 0.005840538 23 1 0.002582870 0.006876207 0.000145103 ------------------------------------------------------------------- Cartesian Forces: Max 0.041625167 RMS 0.011343817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030378037 RMS 0.005996549 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.30D-02 DEPred=-2.95D-02 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.37D+00 DXNew= 1.4270D+00 4.1181D+00 Trust test= 1.80D+00 RLast= 1.37D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00542 0.00977 0.01002 0.01190 0.01395 Eigenvalues --- 0.02052 0.02091 0.02671 0.02974 0.03332 Eigenvalues --- 0.03833 0.03907 0.04125 0.04483 0.04656 Eigenvalues --- 0.04858 0.04918 0.05202 0.06475 0.06725 Eigenvalues --- 0.06947 0.07016 0.08055 0.08217 0.08773 Eigenvalues --- 0.08939 0.09783 0.11684 0.11936 0.12032 Eigenvalues --- 0.14920 0.15577 0.15961 0.17276 0.17810 Eigenvalues --- 0.19858 0.20363 0.23868 0.24903 0.25017 Eigenvalues --- 0.28124 0.29728 0.31341 0.31777 0.33964 Eigenvalues --- 0.34819 0.35324 0.35340 0.35855 0.36685 Eigenvalues --- 0.36688 0.36873 0.36882 0.37768 0.37976 Eigenvalues --- 0.40324 0.42656 0.45907 0.53379 0.53617 Eigenvalues --- 0.74239 1.12056 1.16679 RFO step: Lambda=-1.67511960D-02 EMin= 5.41555082D-03 Quartic linear search produced a step of -0.19867. Iteration 1 RMS(Cart)= 0.05446828 RMS(Int)= 0.00154324 Iteration 2 RMS(Cart)= 0.00112329 RMS(Int)= 0.00122988 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00122988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65188 -0.00060 0.00002 -0.00512 -0.00498 2.64690 R2 2.82723 -0.00886 -0.01918 -0.00825 -0.02752 2.79972 R3 2.23056 0.01755 0.00913 0.01418 0.02331 2.25387 R4 2.64146 -0.00069 0.00426 -0.01229 -0.00781 2.63366 R5 2.81326 -0.00170 -0.00761 0.00370 -0.00395 2.80931 R6 2.24204 0.00912 0.00315 0.00711 0.01026 2.25230 R7 2.63517 0.00474 0.01808 -0.01309 0.00689 2.64206 R8 2.00216 0.00397 -0.00095 0.00945 0.00849 2.01066 R9 4.00780 -0.01869 -0.02333 -0.07121 -0.09361 3.91419 R10 2.00859 0.00172 -0.00418 0.00661 0.00243 2.01102 R11 4.18295 -0.02462 -0.01094 -0.12209 -0.13265 4.05030 R12 2.61653 0.02059 0.01344 0.00363 0.01551 2.63204 R13 2.63040 -0.01604 -0.01705 -0.02293 -0.04212 2.58828 R14 2.02551 0.00090 0.00091 0.00107 0.00197 2.02748 R15 2.03455 -0.00115 -0.00109 -0.00188 -0.00298 2.03158 R16 2.79516 0.03038 0.05945 0.03351 0.09341 2.88857 R17 2.62855 0.01407 0.01085 -0.00550 0.00491 2.63346 R18 2.03585 -0.00034 -0.00090 -0.00033 -0.00123 2.03461 R19 2.78974 0.03033 0.03212 0.06096 0.09265 2.88239 R20 2.02497 0.00055 -0.00044 0.00169 0.00126 2.02623 R21 2.05453 -0.00154 -0.00399 0.00116 -0.00282 2.05171 R22 2.05511 -0.00087 0.00011 -0.00271 -0.00259 2.05251 R23 2.90717 0.00155 0.00284 0.02312 0.02596 2.93314 R24 2.06713 -0.00800 -0.01035 -0.01746 -0.02781 2.03932 R25 2.05918 -0.00314 -0.00100 -0.00612 -0.00713 2.05205 A1 1.84555 0.00161 0.00540 0.01448 0.01978 1.86532 A2 2.13943 -0.00032 -0.00600 0.00003 -0.00651 2.13292 A3 2.29816 -0.00129 0.00055 -0.01400 -0.01394 2.28422 A4 1.92788 0.00235 0.00073 -0.00384 -0.00250 1.92538 A5 1.87865 -0.00441 -0.00199 -0.00800 -0.00987 1.86878 A6 2.11871 0.00501 0.00182 0.01449 0.01591 2.13462 A7 2.28564 -0.00057 0.00001 -0.00567 -0.00606 2.27959 A8 1.86074 0.00261 -0.00008 0.01401 0.01349 1.87422 A9 2.06919 0.00029 0.00517 -0.01895 -0.01095 2.05824 A10 1.85128 -0.00580 -0.00211 -0.02504 -0.02772 1.82355 A11 2.21560 -0.00360 0.01443 -0.04358 -0.02648 2.18912 A12 1.88055 -0.00032 -0.00911 0.00593 -0.00135 1.87920 A13 1.49932 0.00616 -0.03047 0.09440 0.06222 1.56154 A14 1.89752 -0.00222 -0.00189 -0.01548 -0.01739 1.88013 A15 2.03328 0.00479 0.00942 0.01426 0.02720 2.06048 A16 1.83250 -0.00758 -0.01209 -0.03240 -0.04548 1.78702 A17 2.20673 -0.00297 0.01111 -0.02663 -0.01459 2.19214 A18 1.85574 0.00425 0.00900 0.01288 0.02290 1.87864 A19 1.54762 0.00347 -0.03535 0.06375 0.02791 1.57553 A20 2.05343 0.00026 0.00764 -0.00344 0.00665 2.06008 A21 2.06008 0.00778 0.00709 0.02832 0.03519 2.09527 A22 2.15229 -0.00796 -0.01150 -0.03049 -0.04223 2.11006 A23 1.69270 -0.00507 -0.05662 0.02180 -0.03642 1.65629 A24 1.86769 -0.00147 0.01515 -0.05225 -0.03544 1.83225 A25 1.78919 -0.00023 -0.00103 -0.01727 -0.02255 1.76664 A26 2.03609 0.00207 0.00049 0.02420 0.02338 2.05947 A27 2.00444 0.00709 0.03773 0.01565 0.05707 2.06151 A28 2.01495 -0.00410 -0.01117 -0.00499 -0.01726 1.99768 A29 1.75108 -0.00359 -0.04754 0.01022 -0.03772 1.71337 A30 1.80325 0.00003 0.00186 -0.01707 -0.01370 1.78955 A31 1.76613 -0.00281 0.00087 -0.01394 -0.01754 1.74858 A32 2.03723 0.00107 0.00205 0.00839 0.01055 2.04777 A33 2.05918 0.00229 0.02941 -0.01626 0.01669 2.07588 A34 1.98062 0.00088 -0.00576 0.02092 0.01616 1.99678 A35 2.04333 0.00307 -0.00117 0.01426 0.01664 2.05997 A36 2.13934 -0.00625 -0.00582 -0.02528 -0.03170 2.10764 A37 2.07690 0.00322 0.01117 0.00563 0.01591 2.09281 A38 1.90785 0.00602 0.04117 -0.00204 0.03891 1.94676 A39 1.84529 0.00422 0.00762 0.00391 0.00911 1.85439 A40 1.99435 -0.00840 -0.02437 -0.01810 -0.04103 1.95333 A41 1.82351 0.00007 -0.01973 0.03935 0.02072 1.84423 A42 1.93124 0.00085 -0.01151 0.02550 0.01200 1.94324 A43 1.95207 -0.00176 0.00943 -0.04444 -0.03571 1.91636 A44 1.92989 0.00176 0.01478 -0.00271 0.01387 1.94377 A45 1.90510 0.00229 0.02084 0.00263 0.02229 1.92739 A46 1.88282 0.00132 -0.01468 0.02074 0.00536 1.88817 A47 1.95982 -0.00300 -0.02009 0.00368 -0.01678 1.94303 A48 1.95863 -0.00401 0.00069 -0.03899 -0.03834 1.92029 A49 1.82309 0.00189 -0.00211 0.01695 0.01443 1.83752 D1 -0.16446 -0.00064 0.01637 0.00710 0.02303 -0.14143 D2 2.98682 -0.00099 0.01948 -0.04185 -0.02336 2.96346 D3 0.12438 -0.00034 -0.01086 -0.02125 -0.03169 0.09269 D4 2.74968 -0.00210 0.03051 -0.07502 -0.04530 2.70439 D5 -1.85578 -0.00054 -0.01457 -0.01345 -0.02935 -1.88513 D6 -3.02814 0.00007 -0.01448 0.03411 0.02032 -3.00783 D7 -0.40284 -0.00169 0.02689 -0.01966 0.00671 -0.39613 D8 1.27488 -0.00013 -0.01820 0.04191 0.02265 1.29753 D9 0.14348 0.00039 -0.01626 0.00607 -0.00974 0.13373 D10 -2.97982 -0.00121 -0.01134 -0.03575 -0.04710 -3.02692 D11 -0.05994 -0.00060 0.00865 -0.02038 -0.01196 -0.07189 D12 -2.69918 0.00166 -0.03830 0.07264 0.03390 -2.66528 D13 1.94099 -0.00245 -0.00261 -0.01880 -0.02031 1.92067 D14 3.06098 0.00129 0.00315 0.02717 0.02994 3.09092 D15 0.42174 0.00355 -0.04381 0.12019 0.07580 0.49753 D16 -1.22128 -0.00057 -0.00812 0.02875 0.02158 -1.19970 D17 -0.03971 0.00059 0.00141 0.02552 0.02685 -0.01286 D18 -2.59996 -0.00039 -0.04439 0.07017 0.02617 -2.57379 D19 1.92511 -0.00708 -0.00911 -0.01257 -0.02244 1.90268 D20 2.54428 -0.00019 0.05125 -0.06606 -0.01608 2.52820 D21 -0.01597 -0.00116 0.00545 -0.02141 -0.01676 -0.03273 D22 -1.77409 -0.00786 0.04072 -0.10415 -0.06536 -1.83945 D23 -2.02071 0.00614 0.00790 0.04481 0.05291 -1.96780 D24 1.70222 0.00517 -0.03789 0.08946 0.05223 1.75445 D25 -0.05589 -0.00153 -0.00262 0.00672 0.00363 -0.05226 D26 -2.94710 0.00141 -0.01025 0.00695 -0.00488 -2.95198 D27 1.22673 0.00161 0.00203 -0.00005 0.00193 1.22867 D28 -0.82684 0.00170 0.00731 -0.01165 -0.00462 -0.83146 D29 -0.95978 0.00148 -0.01522 0.01375 -0.00316 -0.96294 D30 -3.06913 0.00169 -0.00294 0.00674 0.00365 -3.06548 D31 1.16049 0.00177 0.00234 -0.00486 -0.00290 1.15759 D32 1.26679 -0.00024 -0.00835 0.00133 -0.00860 1.25819 D33 -0.84255 -0.00004 0.00393 -0.00568 -0.00179 -0.84434 D34 -2.89612 0.00004 0.00921 -0.01728 -0.00834 -2.90446 D35 3.06570 -0.00370 0.01304 -0.04614 -0.03259 3.03311 D36 -1.11126 -0.00409 -0.00584 -0.02724 -0.03204 -1.14330 D37 1.01599 -0.00954 -0.01228 -0.06512 -0.07636 0.93964 D38 1.05631 0.00036 0.01706 -0.01970 -0.00213 1.05418 D39 -3.12065 -0.00003 -0.00182 -0.00079 -0.00157 -3.12223 D40 -0.99340 -0.00547 -0.00826 -0.03867 -0.04589 -1.03930 D41 -1.17340 0.00145 0.01551 -0.01647 -0.00225 -1.17566 D42 0.93282 0.00106 -0.00337 0.00243 -0.00170 0.93112 D43 3.06007 -0.00439 -0.00981 -0.03545 -0.04602 3.01405 D44 -1.13816 -0.00072 -0.02348 0.01376 -0.01085 -1.14900 D45 -3.11101 0.00332 -0.01059 0.05354 0.04494 -3.06606 D46 0.73448 -0.00170 -0.05438 0.00983 -0.04217 0.69231 D47 1.81093 -0.00119 0.00472 -0.02048 -0.01792 1.79301 D48 -0.16192 0.00285 0.01762 0.01931 0.03787 -0.12405 D49 -2.59962 -0.00217 -0.02617 -0.02441 -0.04925 -2.64886 D50 0.01381 0.00128 0.00061 0.00469 0.00589 0.01970 D51 2.92102 0.00198 0.03211 -0.02061 0.01245 2.93347 D52 -2.92430 -0.00017 -0.02979 0.03368 0.00375 -2.92055 D53 -0.01709 0.00054 0.00171 0.00839 0.01031 -0.00677 D54 -1.12186 0.00166 0.00379 0.01925 0.02188 -1.09999 D55 -3.07590 -0.00316 0.00173 -0.02699 -0.02551 -3.10141 D56 1.05292 0.00135 0.00009 0.03800 0.03726 1.09018 D57 -2.93506 0.00520 0.06167 -0.00210 0.05813 -2.87694 D58 1.39409 0.00038 0.05961 -0.04834 0.01074 1.40483 D59 -0.76028 0.00489 0.05797 0.01665 0.07351 -0.68677 D60 0.90172 -0.00222 0.01590 -0.05716 -0.04140 0.86032 D61 -1.05231 -0.00705 0.01383 -0.10340 -0.08879 -1.14110 D62 3.07651 -0.00254 0.01219 -0.03841 -0.02602 3.05049 D63 1.15089 -0.00135 0.03489 -0.03318 0.00186 1.15275 D64 -1.76504 -0.00070 0.00534 -0.00443 0.00201 -1.76303 D65 3.08346 -0.00308 0.01107 -0.04395 -0.03317 3.05029 D66 0.16753 -0.00243 -0.01848 -0.01520 -0.03302 0.13451 D67 -0.74590 0.00338 0.05895 -0.01688 0.04038 -0.70551 D68 2.62136 0.00403 0.02940 0.01187 0.04053 2.66190 D69 -1.23533 0.00100 -0.00544 0.02977 0.02524 -1.21009 D70 0.92894 -0.00004 -0.00450 0.03439 0.02920 0.95814 D71 2.90004 0.00399 -0.00527 0.06617 0.06060 2.96064 D72 0.65287 -0.00417 -0.05363 0.02706 -0.02468 0.62819 D73 2.81715 -0.00520 -0.05269 0.03168 -0.02072 2.79643 D74 -1.49494 -0.00118 -0.05346 0.06346 0.01068 -1.48426 D75 3.12803 0.00214 -0.00592 0.04915 0.04467 -3.11049 D76 -0.99088 0.00111 -0.00498 0.05377 0.04864 -0.94225 D77 0.98022 0.00513 -0.00575 0.08555 0.08003 1.06025 D78 0.08243 -0.00158 -0.00480 -0.03517 -0.03917 0.04327 D79 -2.05007 -0.00369 -0.02752 -0.03918 -0.06604 -2.11611 D80 2.18557 -0.00138 -0.01288 -0.03700 -0.04874 2.13683 D81 2.24472 0.00076 0.02217 -0.03128 -0.00936 2.23537 D82 0.11222 -0.00135 -0.00055 -0.03529 -0.03623 0.07598 D83 -1.93532 0.00096 0.01409 -0.03311 -0.01893 -1.95425 D84 -2.01321 0.00029 -0.00368 0.00627 0.00158 -2.01163 D85 2.13747 -0.00182 -0.02640 0.00226 -0.02530 2.11218 D86 0.08993 0.00049 -0.01176 0.00444 -0.00800 0.08194 Item Value Threshold Converged? Maximum Force 0.030378 0.000450 NO RMS Force 0.005997 0.000300 NO Maximum Displacement 0.252578 0.001800 NO RMS Displacement 0.054505 0.001200 NO Predicted change in Energy=-1.377194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276577 1.596213 -2.451531 2 8 0 -2.107275 0.476695 -2.587651 3 6 0 -1.374597 -0.694628 -2.404610 4 6 0 -0.018024 -0.293922 -1.947235 5 6 0 0.033747 1.103097 -1.966899 6 1 0 0.794583 -0.944393 -2.167782 7 1 0 0.897535 1.688113 -2.176950 8 8 0 -1.844477 -1.774796 -2.586238 9 8 0 -1.638844 2.695403 -2.739756 10 6 0 1.239467 1.123948 0.397293 11 6 0 0.056697 1.780804 0.066334 12 6 0 0.060659 -0.898192 0.032399 13 6 0 1.238378 -0.245701 0.391934 14 1 0 2.158064 1.673888 0.466947 15 1 0 0.076388 2.853725 0.001422 16 1 0 0.095888 -1.970973 -0.051992 17 1 0 2.157298 -0.795038 0.451117 18 6 0 -1.258676 1.202329 0.587553 19 1 0 -2.113254 1.621778 0.065498 20 1 0 -1.350892 1.536428 1.616912 21 6 0 -1.270493 -0.348892 0.535218 22 1 0 -2.083060 -0.714896 -0.073354 23 1 0 -1.451006 -0.753026 1.526816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400682 0.000000 3 C 2.293416 1.393671 0.000000 4 C 2.326129 2.317100 1.486622 0.000000 5 C 1.481546 2.315532 2.325260 1.398116 0.000000 6 H 3.290120 3.258306 2.196317 1.063994 2.193500 7 H 2.193308 3.265745 3.300282 2.195331 1.064187 8 O 3.421163 2.266776 1.191864 2.436646 3.491930 9 O 1.192698 2.272714 3.416790 3.491591 2.435221 10 C 3.830053 4.530949 4.241604 3.014705 2.653978 11 C 2.855055 3.664302 3.779143 2.892150 2.143327 12 C 3.765655 3.668094 2.835562 2.071300 2.828970 13 C 4.219353 4.537970 3.853548 2.655671 2.972287 14 H 4.507804 5.381166 5.131802 3.799461 3.280569 15 H 3.070640 4.137868 4.526052 3.703222 2.634540 16 H 4.512899 4.156268 3.053882 2.533263 3.622242 17 H 5.092636 5.388691 4.543076 3.276467 3.736200 18 C 3.064555 3.365796 3.544704 3.194235 2.864512 19 H 2.652568 2.889714 3.465946 3.480084 3.001546 20 H 4.069561 4.401534 4.599001 4.222543 3.866356 21 C 3.564287 3.336781 2.961918 2.781057 3.173311 22 H 3.412823 2.782474 2.436613 2.820111 3.372163 23 H 4.623483 4.344161 3.932602 3.785927 4.225604 6 7 8 9 10 6 H 0.000000 7 H 2.634534 0.000000 8 O 2.798091 4.435976 0.000000 9 O 4.415521 2.786503 4.477558 0.000000 10 C 3.324991 2.657428 5.178309 4.538195 0.000000 11 C 3.600339 2.397482 4.826271 3.403746 1.392816 12 C 2.319822 3.502935 3.354883 4.846346 2.368920 13 C 2.690218 3.233415 4.551004 5.170685 1.369660 14 H 3.956800 2.929048 6.102105 5.073750 1.072896 15 H 4.432487 2.603504 5.639938 3.237459 2.121696 16 H 2.453285 4.306622 3.197797 5.657599 3.329889 17 H 2.955999 3.828809 5.118560 6.064284 2.127867 18 C 4.051686 3.539450 4.390830 3.666712 2.506603 19 H 4.475297 3.754706 4.317482 3.040918 3.405680 20 H 5.008138 4.412689 5.373482 4.517377 2.892676 21 C 3.453312 4.025616 3.479389 4.486521 2.913448 22 H 3.566528 4.368468 2.737680 4.351684 3.826492 23 H 4.327741 5.019231 4.256295 5.489132 3.469510 11 12 13 14 15 11 C 0.000000 12 C 2.679213 0.000000 13 C 2.368355 1.393567 0.000000 14 H 2.141883 3.347167 2.129852 0.000000 15 H 1.075063 3.752077 3.333041 2.437643 0.000000 16 H 3.753846 1.076672 2.116345 4.219819 4.825032 17 H 3.345974 2.140528 1.072235 2.468977 4.224439 18 C 1.528564 2.541856 2.893154 3.451235 2.202964 19 H 2.175771 3.328249 3.850646 4.290458 2.513231 20 H 2.108393 3.229634 3.373555 3.695144 2.526303 21 C 2.552820 1.525295 2.515077 3.981369 3.515079 22 H 3.290378 2.154139 3.386530 4.897483 4.171793 23 H 3.290360 2.130607 2.962789 4.476451 4.203380 16 17 18 19 20 16 H 0.000000 17 H 2.425974 0.000000 18 C 3.509089 3.959416 0.000000 19 H 4.219238 4.922125 1.085717 0.000000 20 H 4.144910 4.370608 1.086143 1.730713 0.000000 21 C 2.200672 3.457726 1.552149 2.194179 2.175077 22 H 2.515154 4.273421 2.189100 2.340990 2.908871 23 H 2.523670 3.765468 2.177755 2.865958 2.293412 21 22 23 21 C 0.000000 22 H 1.079160 0.000000 23 H 1.085898 1.720898 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472942 -1.155225 -0.177634 2 8 0 2.044783 0.000873 0.368575 3 6 0 1.469640 1.138119 -0.195515 4 6 0 0.329388 0.681058 -1.032753 5 6 0 0.328539 -0.716876 -1.010204 6 1 0 0.046628 1.284702 -1.862056 7 1 0 0.018970 -1.349138 -1.808268 8 8 0 1.875537 2.235818 0.029976 9 8 0 1.924987 -2.241451 0.018061 10 6 0 -2.303105 -0.741985 -0.667542 11 6 0 -1.356129 -1.346560 0.155661 12 6 0 -1.353712 1.327335 -0.013055 13 6 0 -2.310003 0.625496 -0.744464 14 1 0 -2.874725 -1.335342 -1.354770 15 1 0 -1.304345 -2.420360 0.161391 16 1 0 -1.313331 2.394716 -0.148291 17 1 0 -2.882745 1.129470 -1.497900 18 6 0 -1.048133 -0.690895 1.501674 19 1 0 -0.130958 -1.079352 1.933731 20 1 0 -1.842444 -0.995506 2.176943 21 6 0 -1.011793 0.857305 1.397153 22 1 0 -0.053811 1.248950 1.702879 23 1 0 -1.731499 1.293315 2.083516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216570 0.8749232 0.6684489 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1339453966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.008004 -0.012739 0.008932 Ang= -2.01 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.608521243 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000973578 0.001457128 -0.008291970 2 8 0.001597642 0.001676393 0.003353878 3 6 -0.000462271 -0.001444554 0.000310436 4 6 0.005665987 -0.025691063 0.031322534 5 6 0.001556213 0.030241045 0.028720541 6 1 0.001014619 0.002009623 -0.010738567 7 1 0.000004569 -0.001723997 -0.008033255 8 8 0.000035313 0.001549475 0.000807016 9 8 -0.001521228 -0.003056043 0.004928596 10 6 0.010811042 -0.015596368 0.006422980 11 6 -0.016330199 -0.002518562 -0.024431908 12 6 -0.018200391 -0.005069817 -0.023543833 13 6 0.011761270 0.016304092 0.004908883 14 1 0.000119331 -0.000427997 0.000771187 15 1 -0.000478734 -0.000408753 -0.005512450 16 1 -0.001370917 0.001018093 -0.002853475 17 1 0.000444073 0.000137515 0.001364517 18 6 -0.002180762 0.003634402 0.000491312 19 1 0.004204069 -0.001149632 -0.001283029 20 1 0.000928214 -0.001823163 0.000038970 21 6 -0.001918892 -0.000970134 0.001824613 22 1 0.000016082 -0.000109115 -0.000931760 23 1 0.003331391 0.001961430 0.000354786 ------------------------------------------------------------------- Cartesian Forces: Max 0.031322534 RMS 0.009672355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024744331 RMS 0.003785410 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.63D-02 DEPred=-1.38D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 2.4000D+00 1.2989D+00 Trust test= 1.19D+00 RLast= 4.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00978 0.01029 0.01252 0.01393 Eigenvalues --- 0.02008 0.02126 0.02700 0.02926 0.03362 Eigenvalues --- 0.03677 0.03874 0.04081 0.04213 0.04545 Eigenvalues --- 0.04927 0.05009 0.05204 0.06673 0.06867 Eigenvalues --- 0.07030 0.07061 0.07905 0.08339 0.08557 Eigenvalues --- 0.09128 0.09469 0.10643 0.11693 0.12261 Eigenvalues --- 0.12719 0.15028 0.15841 0.16486 0.18473 Eigenvalues --- 0.19799 0.20309 0.24336 0.24956 0.25010 Eigenvalues --- 0.28135 0.29563 0.31433 0.33416 0.34722 Eigenvalues --- 0.35295 0.35320 0.35840 0.36612 0.36686 Eigenvalues --- 0.36785 0.36874 0.36987 0.37831 0.38102 Eigenvalues --- 0.41463 0.42984 0.45901 0.53368 0.56315 Eigenvalues --- 0.70904 1.12220 1.18904 RFO step: Lambda=-1.70560104D-02 EMin= 5.40674585D-03 Quartic linear search produced a step of 0.51236. Iteration 1 RMS(Cart)= 0.06054807 RMS(Int)= 0.00653998 Iteration 2 RMS(Cart)= 0.01056363 RMS(Int)= 0.00091819 Iteration 3 RMS(Cart)= 0.00001987 RMS(Int)= 0.00091802 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00091802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64690 0.00003 -0.00255 -0.00653 -0.00893 2.63797 R2 2.79972 -0.00093 -0.01410 -0.00217 -0.01623 2.78348 R3 2.25387 -0.00355 0.01194 0.00059 0.01253 2.26641 R4 2.63366 0.00177 -0.00400 -0.00204 -0.00599 2.62767 R5 2.80931 -0.00157 -0.00203 0.00035 -0.00179 2.80752 R6 2.25230 -0.00154 0.00526 -0.00017 0.00508 2.25738 R7 2.64206 0.01561 0.00353 0.02266 0.02744 2.66949 R8 2.01066 0.00177 0.00435 0.00867 0.01302 2.02368 R9 3.91419 -0.02063 -0.04796 -0.16158 -0.20919 3.70500 R10 2.01102 0.00064 0.00125 0.00390 0.00515 2.01617 R11 4.05030 -0.02474 -0.06796 -0.21633 -0.28378 3.76652 R12 2.63204 0.01488 0.00795 0.02374 0.03163 2.66367 R13 2.58828 -0.00778 -0.02158 -0.02160 -0.04364 2.54464 R14 2.02748 -0.00007 0.00101 -0.00001 0.00100 2.02848 R15 2.03158 -0.00008 -0.00152 -0.00110 -0.00262 2.02895 R16 2.88857 -0.00249 0.04786 -0.00794 0.03952 2.92809 R17 2.63346 0.01599 0.00251 0.02327 0.02541 2.65887 R18 2.03461 -0.00084 -0.00063 -0.00354 -0.00418 2.03044 R19 2.88239 -0.00124 0.04747 0.00648 0.05369 2.93608 R20 2.02623 0.00039 0.00064 0.00192 0.00256 2.02879 R21 2.05171 -0.00314 -0.00145 -0.01243 -0.01388 2.03783 R22 2.05251 -0.00060 -0.00133 -0.00323 -0.00456 2.04795 R23 2.93314 -0.00025 0.01330 0.00394 0.01633 2.94947 R24 2.03932 0.00055 -0.01425 -0.00602 -0.02027 2.01905 R25 2.05205 -0.00096 -0.00365 -0.00478 -0.00843 2.04362 A1 1.86532 -0.00137 0.01013 -0.00343 0.00642 1.87174 A2 2.13292 -0.00077 -0.00334 -0.00135 -0.00548 2.12744 A3 2.28422 0.00225 -0.00714 0.00765 -0.00030 2.28393 A4 1.92538 0.00459 -0.00128 0.00857 0.00750 1.93288 A5 1.86878 -0.00102 -0.00506 -0.00329 -0.00836 1.86042 A6 2.13462 0.00007 0.00815 0.00312 0.01106 2.14567 A7 2.27959 0.00094 -0.00310 0.00029 -0.00306 2.27653 A8 1.87422 -0.00162 0.00691 -0.00473 0.00168 1.87590 A9 2.05824 0.00117 -0.00561 -0.00592 -0.01217 2.04607 A10 1.82355 -0.00392 -0.01420 -0.03393 -0.04841 1.77514 A11 2.18912 -0.00110 -0.01357 -0.03489 -0.05308 2.13605 A12 1.87920 0.00123 -0.00069 0.01602 0.01620 1.89541 A13 1.56154 0.00487 0.03188 0.08595 0.11947 1.68101 A14 1.88013 -0.00079 -0.00891 -0.00138 -0.01030 1.86984 A15 2.06048 0.00098 0.01394 -0.00970 0.00453 2.06500 A16 1.78702 -0.00299 -0.02330 -0.02003 -0.04297 1.74404 A17 2.19214 -0.00105 -0.00747 -0.02303 -0.03313 2.15902 A18 1.87864 -0.00033 0.01173 0.00622 0.01797 1.89660 A19 1.57553 0.00441 0.01430 0.06655 0.08117 1.65669 A20 2.06008 -0.00034 0.00341 -0.00385 -0.00109 2.05899 A21 2.09527 0.00074 0.01803 0.01361 0.03183 2.12710 A22 2.11006 -0.00051 -0.02164 -0.01276 -0.03408 2.07598 A23 1.65629 0.00276 -0.01866 0.02643 0.00774 1.66403 A24 1.83225 -0.00237 -0.01816 -0.03673 -0.05462 1.77763 A25 1.76664 -0.00070 -0.01155 0.00827 -0.00317 1.76347 A26 2.05947 0.00130 0.01198 0.01545 0.02615 2.08562 A27 2.06151 -0.00186 0.02924 -0.01554 0.01359 2.07510 A28 1.99768 0.00067 -0.00885 0.00084 -0.01086 1.98682 A29 1.71337 0.00099 -0.01932 0.00500 -0.01455 1.69882 A30 1.78955 0.00033 -0.00702 -0.00050 -0.00675 1.78280 A31 1.74858 -0.00145 -0.00899 0.00908 -0.00012 1.74846 A32 2.04777 0.00123 0.00540 0.01319 0.01808 2.06585 A33 2.07588 -0.00173 0.00855 -0.02164 -0.01340 2.06248 A34 1.99678 0.00054 0.00828 0.00013 0.00760 2.00438 A35 2.05997 -0.00042 0.00853 -0.00087 0.00676 2.06673 A36 2.10764 -0.00062 -0.01624 -0.01078 -0.02658 2.08106 A37 2.09281 0.00097 0.00815 0.01135 0.01997 2.11279 A38 1.94676 -0.00186 0.01994 -0.00847 0.01132 1.95807 A39 1.85439 -0.00019 0.00467 0.00146 0.00466 1.85905 A40 1.95333 0.00190 -0.02102 0.00026 -0.02141 1.93191 A41 1.84423 0.00149 0.01061 0.01643 0.02689 1.87111 A42 1.94324 -0.00071 0.00615 0.00689 0.01331 1.95656 A43 1.91636 -0.00062 -0.01830 -0.01635 -0.03462 1.88174 A44 1.94377 0.00056 0.00711 -0.00503 0.00199 1.94575 A45 1.92739 -0.00048 0.01142 0.00290 0.01463 1.94202 A46 1.88817 -0.00064 0.00274 -0.00582 -0.00354 1.88463 A47 1.94303 -0.00087 -0.00860 0.00171 -0.00781 1.93522 A48 1.92029 0.00020 -0.01965 -0.01036 -0.02937 1.89091 A49 1.83752 0.00128 0.00739 0.01742 0.02436 1.86188 D1 -0.14143 -0.00162 0.01180 -0.02874 -0.01756 -0.15899 D2 2.96346 0.00125 -0.01197 0.04427 0.03122 2.99468 D3 0.09269 0.00077 -0.01624 0.02033 0.00458 0.09727 D4 2.70439 -0.00099 -0.02321 -0.04093 -0.06492 2.63947 D5 -1.88513 0.00276 -0.01504 0.02278 0.00666 -1.87848 D6 -3.00783 -0.00235 0.01041 -0.06108 -0.05004 -3.05787 D7 -0.39613 -0.00411 0.00344 -0.12234 -0.11955 -0.51568 D8 1.29753 -0.00036 0.01161 -0.05863 -0.04797 1.24957 D9 0.13373 0.00155 -0.00499 0.02521 0.02086 0.15460 D10 -3.02692 0.00098 -0.02413 0.03084 0.00736 -3.01956 D11 -0.07189 -0.00052 -0.00613 -0.01067 -0.01698 -0.08887 D12 -2.66528 0.00228 0.01737 0.06995 0.08886 -2.57642 D13 1.92067 -0.00162 -0.01041 -0.01014 -0.01985 1.90082 D14 3.09092 0.00014 0.01534 -0.01697 -0.00230 3.08862 D15 0.49753 0.00294 0.03884 0.06365 0.10354 0.60107 D16 -1.19970 -0.00096 0.01106 -0.01644 -0.00517 -1.20487 D17 -0.01286 -0.00014 0.01376 -0.00583 0.00775 -0.00511 D18 -2.57379 0.00099 0.01341 0.05536 0.06682 -2.50697 D19 1.90268 -0.00407 -0.01150 -0.02653 -0.03800 1.86468 D20 2.52820 -0.00232 -0.00824 -0.08141 -0.08701 2.44119 D21 -0.03273 -0.00119 -0.00859 -0.02022 -0.02794 -0.06068 D22 -1.83945 -0.00625 -0.03349 -0.10211 -0.13276 -1.97221 D23 -1.96780 0.00455 0.02711 0.02789 0.05511 -1.91269 D24 1.75445 0.00568 0.02676 0.08908 0.11418 1.86863 D25 -0.05226 0.00063 0.00186 0.00719 0.00936 -0.04290 D26 -2.95198 0.00315 -0.00250 0.01535 0.01264 -2.93934 D27 1.22867 0.00140 0.00099 -0.00029 0.00025 1.22891 D28 -0.83146 0.00122 -0.00237 -0.00343 -0.00570 -0.83715 D29 -0.96294 0.00002 -0.00162 0.00107 -0.00126 -0.96420 D30 -3.06548 -0.00173 0.00187 -0.01457 -0.01365 -3.07913 D31 1.15759 -0.00191 -0.00149 -0.01770 -0.01960 1.13799 D32 1.25819 0.00103 -0.00441 0.00107 -0.00079 1.25741 D33 -0.84434 -0.00071 -0.00092 -0.01456 -0.01318 -0.85752 D34 -2.90446 -0.00089 -0.00427 -0.01770 -0.01912 -2.92359 D35 3.03311 -0.00351 -0.01670 -0.02362 -0.03990 2.99321 D36 -1.14330 -0.00174 -0.01641 -0.00706 -0.02326 -1.16656 D37 0.93964 -0.00219 -0.03912 -0.01655 -0.05555 0.88409 D38 1.05418 -0.00118 -0.00109 -0.01558 -0.01596 1.03822 D39 -3.12223 0.00059 -0.00081 0.00098 0.00068 -3.12155 D40 -1.03930 0.00013 -0.02351 -0.00851 -0.03160 -1.07090 D41 -1.17566 -0.00176 -0.00115 -0.01930 -0.02178 -1.19744 D42 0.93112 0.00002 -0.00087 -0.00274 -0.00514 0.92598 D43 3.01405 -0.00044 -0.02358 -0.01223 -0.03743 2.97663 D44 -1.14900 0.00076 -0.00556 0.01846 0.01314 -1.13586 D45 -3.06606 0.00152 0.02303 0.04120 0.06532 -3.00075 D46 0.69231 0.00111 -0.02161 0.03963 0.01734 0.70965 D47 1.79301 0.00008 -0.00918 0.00026 -0.00908 1.78393 D48 -0.12405 0.00084 0.01940 0.02300 0.04310 -0.08095 D49 -2.64886 0.00043 -0.02523 0.02143 -0.00488 -2.65374 D50 0.01970 -0.00039 0.00302 -0.01055 -0.00748 0.01222 D51 2.93347 -0.00058 0.00638 -0.01047 -0.00400 2.92947 D52 -2.92055 0.00015 0.00192 0.00465 0.00631 -2.91424 D53 -0.00677 -0.00004 0.00528 0.00473 0.00979 0.00301 D54 -1.09999 0.00161 0.01121 0.00815 0.01883 -1.08115 D55 -3.10141 0.00088 -0.01307 -0.00792 -0.02199 -3.12339 D56 1.09018 0.00069 0.01909 0.01093 0.02856 1.11875 D57 -2.87694 -0.00065 0.02978 -0.02291 0.00725 -2.86968 D58 1.40483 -0.00137 0.00550 -0.03898 -0.03356 1.37126 D59 -0.68677 -0.00157 0.03766 -0.02014 0.01699 -0.66978 D60 0.86032 -0.00130 -0.02121 -0.02972 -0.05029 0.81003 D61 -1.14110 -0.00203 -0.04549 -0.04579 -0.09111 -1.23221 D62 3.05049 -0.00222 -0.01333 -0.02695 -0.04056 3.00993 D63 1.15275 -0.00236 0.00095 -0.02563 -0.02471 1.12804 D64 -1.76303 -0.00196 0.00103 -0.02274 -0.02194 -1.78496 D65 3.05029 -0.00099 -0.01700 -0.01893 -0.03563 3.01466 D66 0.13451 -0.00058 -0.01692 -0.01604 -0.03286 0.10166 D67 -0.70551 -0.00072 0.02069 -0.03272 -0.01175 -0.71727 D68 2.66190 -0.00031 0.02077 -0.02982 -0.00898 2.65291 D69 -1.21009 0.00152 0.01293 0.04238 0.05660 -1.15350 D70 0.95814 0.00044 0.01496 0.04309 0.05865 1.01680 D71 2.96064 0.00135 0.03105 0.06215 0.09386 3.05450 D72 0.62819 0.00121 -0.01265 0.04669 0.03489 0.66308 D73 2.79643 0.00014 -0.01062 0.04740 0.03694 2.83337 D74 -1.48426 0.00104 0.00547 0.06645 0.07215 -1.41211 D75 -3.11049 0.00174 0.02289 0.03799 0.06182 -3.04866 D76 -0.94225 0.00066 0.02492 0.03870 0.06388 -0.87837 D77 1.06025 0.00157 0.04100 0.05776 0.09908 1.15933 D78 0.04327 0.00009 -0.02007 -0.02031 -0.03951 0.00375 D79 -2.11611 0.00094 -0.03384 -0.02164 -0.05424 -2.17036 D80 2.13683 -0.00023 -0.02497 -0.03771 -0.06164 2.07519 D81 2.23537 -0.00147 -0.00479 -0.02597 -0.03087 2.20450 D82 0.07598 -0.00062 -0.01856 -0.02731 -0.04560 0.03039 D83 -1.95425 -0.00178 -0.00970 -0.04338 -0.05299 -2.00725 D84 -2.01163 -0.00045 0.00081 -0.01175 -0.01163 -2.02326 D85 2.11218 0.00040 -0.01296 -0.01308 -0.02636 2.08581 D86 0.08194 -0.00076 -0.00410 -0.02915 -0.03376 0.04818 Item Value Threshold Converged? Maximum Force 0.024744 0.000450 NO RMS Force 0.003785 0.000300 NO Maximum Displacement 0.364202 0.001800 NO RMS Displacement 0.067983 0.001200 NO Predicted change in Energy=-1.206170D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261722 1.593106 -2.320648 2 8 0 -2.085174 0.471648 -2.434425 3 6 0 -1.344675 -0.698232 -2.305813 4 6 0 0.018964 -0.292380 -1.878020 5 6 0 0.063157 1.119549 -1.884714 6 1 0 0.837975 -0.893505 -2.216643 7 1 0 0.921963 1.683610 -2.172092 8 8 0 -1.808542 -1.783875 -2.487929 9 8 0 -1.663856 2.700099 -2.547028 10 6 0 1.239830 1.098267 0.373080 11 6 0 0.056295 1.766971 0.000351 12 6 0 0.052685 -0.910241 -0.017625 13 6 0 1.232139 -0.248275 0.370160 14 1 0 2.178310 1.612234 0.458765 15 1 0 0.070402 2.832321 -0.132359 16 1 0 0.081410 -1.977943 -0.134482 17 1 0 2.161897 -0.778132 0.456165 18 6 0 -1.303565 1.215936 0.498370 19 1 0 -2.135450 1.627311 -0.050835 20 1 0 -1.408207 1.538223 1.527765 21 6 0 -1.304695 -0.344789 0.484157 22 1 0 -2.119266 -0.719728 -0.096744 23 1 0 -1.458347 -0.694210 1.495987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395954 0.000000 3 C 2.292887 1.390503 0.000000 4 C 2.321881 2.306668 1.485676 0.000000 5 C 1.472956 2.310257 2.337444 1.412636 0.000000 6 H 3.256191 3.233554 2.193181 1.070886 2.182408 7 H 2.190603 3.252775 3.290699 2.192356 1.066911 8 O 3.425054 2.273053 1.194554 2.436457 3.506707 9 O 1.199331 2.270724 3.421801 3.497768 2.432977 10 C 3.709285 4.396633 4.133224 2.914080 2.546103 11 C 2.674777 3.491688 3.654906 2.787579 1.993156 12 C 3.646687 3.510125 2.689492 1.960602 2.757930 13 C 4.104932 4.403243 3.742093 2.555005 2.884773 14 H 4.422592 5.277194 5.039103 3.708219 3.195075 15 H 2.845841 3.939390 4.380770 3.579627 2.450385 16 H 4.397240 3.998039 2.895869 2.425891 3.557822 17 H 5.005459 5.287255 4.464409 3.205704 3.672276 18 C 2.844446 3.125086 3.395464 3.109876 2.748875 19 H 2.432410 2.649450 3.334426 3.415452 2.907715 20 H 3.851590 4.158703 4.438703 4.121564 3.739680 21 C 3.409430 3.129510 2.812552 2.708265 3.102717 22 H 3.321194 2.623984 2.341033 2.815599 3.367900 23 H 4.453894 4.147321 3.803501 3.705110 4.127207 6 7 8 9 10 6 H 0.000000 7 H 2.578868 0.000000 8 O 2.805425 4.424801 0.000000 9 O 4.391162 2.803620 4.486697 0.000000 10 C 3.291703 2.630887 5.077862 4.418630 0.000000 11 C 3.550242 2.340052 4.719922 3.212287 1.409556 12 C 2.335089 3.482160 3.214002 4.730640 2.365601 13 C 2.695039 3.208027 4.446626 5.058625 1.346567 14 H 3.902952 2.916318 6.009288 4.998048 1.073428 15 H 4.337648 2.491025 5.512568 2.975863 2.151738 16 H 2.466534 4.273799 3.024615 5.545306 3.326052 17 H 2.984959 3.808589 5.044164 5.979435 2.092363 18 C 4.050585 3.507573 4.262845 3.406905 2.549197 19 H 4.459427 3.721649 4.205054 2.757581 3.442689 20 H 4.997922 4.374902 5.227083 4.244909 2.922149 21 C 3.490909 4.015977 3.340378 4.311429 2.927347 22 H 3.642725 4.396838 2.635663 4.231609 3.848294 23 H 4.369947 4.977420 4.145068 5.282948 3.428419 11 12 13 14 15 11 C 0.000000 12 C 2.677275 0.000000 13 C 2.362326 1.407014 0.000000 14 H 2.176473 3.332882 2.089158 0.000000 15 H 1.073677 3.744362 3.330500 2.506256 0.000000 16 H 3.747425 1.074462 2.137894 4.199797 4.810277 17 H 3.334498 2.165803 1.073590 2.390424 4.213797 18 C 1.549478 2.574159 2.930895 3.504579 2.213212 19 H 2.196786 3.350852 3.877591 4.343782 2.514851 20 H 2.128399 3.243055 3.391614 3.743172 2.572350 21 C 2.558494 1.553706 2.541228 3.995235 3.516392 22 H 3.305475 2.181726 3.416458 4.920955 4.172885 23 H 3.253995 2.149630 2.950434 4.429535 4.174327 16 17 18 19 20 16 H 0.000000 17 H 2.473223 0.000000 18 C 3.538294 3.998440 0.000000 19 H 4.233122 4.950797 1.078373 0.000000 20 H 4.164786 4.388561 1.083730 1.740344 0.000000 21 C 2.229618 3.493684 1.560790 2.205799 2.155357 22 H 2.535253 4.317114 2.183192 2.347544 2.871059 23 H 2.584038 3.767551 2.160522 2.870643 2.233222 21 22 23 21 C 0.000000 22 H 1.068434 0.000000 23 H 1.081436 1.724604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.374736 -1.154143 -0.233116 2 8 0 1.957655 -0.011231 0.317014 3 6 0 1.398048 1.138622 -0.229042 4 6 0 0.232869 0.699740 -1.039581 5 6 0 0.220763 -0.712836 -1.035110 6 1 0 0.000611 1.272584 -1.914055 7 1 0 -0.068608 -1.305045 -1.874069 8 8 0 1.817166 2.234533 -0.004817 9 8 0 1.806151 -2.252133 -0.017031 10 6 0 -2.287724 -0.694801 -0.599433 11 6 0 -1.268491 -1.334347 0.134728 12 6 0 -1.269858 1.341388 0.043958 13 6 0 -2.289707 0.651249 -0.636706 14 1 0 -2.922216 -1.234192 -1.276725 15 1 0 -1.164515 -2.401356 0.075879 16 1 0 -1.201569 2.406161 -0.082783 17 1 0 -2.926113 1.155413 -1.339131 18 6 0 -0.842157 -0.737993 1.499823 19 1 0 0.102057 -1.132772 1.839672 20 1 0 -1.594353 -1.043260 2.217794 21 6 0 -0.840578 0.821793 1.443866 22 1 0 0.113066 1.212014 1.726430 23 1 0 -1.553537 1.189063 2.169336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2233778 0.9422360 0.7062486 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 834.3643578366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.62D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.008194 -0.021389 0.003121 Ang= -2.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.627401184 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006704467 0.016401735 -0.016262867 2 8 -0.002756109 0.000087353 0.000998083 3 6 0.002027603 -0.005454264 -0.008037291 4 6 0.007731756 -0.048338837 0.041380396 5 6 0.000669014 0.045598241 0.042747772 6 1 -0.002824625 0.002137592 -0.007713485 7 1 -0.001540031 -0.001675661 -0.010230551 8 8 0.000369148 0.007277353 0.001173306 9 8 0.003068917 -0.013108622 0.005056467 10 6 0.017839915 -0.016413048 0.016209722 11 6 -0.030728162 -0.008092883 -0.053178154 12 6 -0.034770675 0.009091636 -0.050723032 13 6 0.022178357 0.015365845 0.014829303 14 1 -0.003218970 0.004588857 0.002123932 15 1 0.002009741 0.001151103 0.001473688 16 1 -0.001178499 -0.000573279 0.002170521 17 1 -0.002427735 -0.003130797 0.002170102 18 6 0.017233605 -0.003784739 0.010574425 19 1 0.002159793 0.001166241 -0.001600657 20 1 -0.000830484 0.002008368 -0.000163109 21 6 0.014121263 0.002680996 0.009293094 22 1 -0.003912278 -0.005200434 -0.003663131 23 1 0.001482921 -0.001782757 0.001371466 ------------------------------------------------------------------- Cartesian Forces: Max 0.053178154 RMS 0.016814267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031701211 RMS 0.005728428 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.89D-02 DEPred=-1.21D-02 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-01 DXNew= 2.4000D+00 1.8077D+00 Trust test= 1.57D+00 RLast= 6.03D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00600 0.01014 0.01081 0.01355 Eigenvalues --- 0.01430 0.02159 0.02382 0.02780 0.02915 Eigenvalues --- 0.03396 0.03909 0.04014 0.04223 0.04712 Eigenvalues --- 0.05037 0.05098 0.05214 0.06253 0.06604 Eigenvalues --- 0.06962 0.07146 0.07699 0.08202 0.08308 Eigenvalues --- 0.09165 0.09362 0.11099 0.11636 0.12324 Eigenvalues --- 0.13172 0.14886 0.15812 0.16588 0.19447 Eigenvalues --- 0.19882 0.20291 0.24782 0.25010 0.25989 Eigenvalues --- 0.28126 0.29700 0.31357 0.34675 0.34862 Eigenvalues --- 0.35279 0.35334 0.36147 0.36669 0.36704 Eigenvalues --- 0.36866 0.36883 0.37800 0.38055 0.41362 Eigenvalues --- 0.41460 0.45270 0.46309 0.53338 0.67203 Eigenvalues --- 0.79408 1.12489 1.24432 RFO step: Lambda=-2.08207239D-02 EMin= 3.53189915D-03 Quartic linear search produced a step of 0.78536. Iteration 1 RMS(Cart)= 0.06353491 RMS(Int)= 0.03213346 Iteration 2 RMS(Cart)= 0.03807476 RMS(Int)= 0.00972356 Iteration 3 RMS(Cart)= 0.01568646 RMS(Int)= 0.00225098 Iteration 4 RMS(Cart)= 0.00004723 RMS(Int)= 0.00225061 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00225061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63797 0.00212 -0.00702 -0.00700 -0.01347 2.62450 R2 2.78348 0.00635 -0.01275 -0.00592 -0.01876 2.76473 R3 2.26641 -0.01408 0.00984 0.00091 0.01075 2.27716 R4 2.62767 0.00388 -0.00470 -0.00007 -0.00434 2.62333 R5 2.80752 0.00114 -0.00140 0.00071 -0.00094 2.80658 R6 2.25738 -0.00694 0.00399 0.00043 0.00442 2.26180 R7 2.66949 0.03170 0.02155 0.06404 0.08980 2.75929 R8 2.02368 -0.00092 0.01023 0.01134 0.02157 2.04525 R9 3.70500 -0.02638 -0.16429 -0.26238 -0.42505 3.27995 R10 2.01617 0.00063 0.00404 0.00752 0.01156 2.02773 R11 3.76652 -0.02736 -0.22287 -0.31947 -0.54066 3.22586 R12 2.66367 0.02022 0.02484 0.06018 0.08519 2.74886 R13 2.54464 -0.00523 -0.03427 -0.05028 -0.08562 2.45902 R14 2.02848 -0.00045 0.00079 0.00066 0.00145 2.02993 R15 2.02895 0.00099 -0.00206 -0.00099 -0.00304 2.02591 R16 2.92809 -0.01140 0.03104 0.02343 0.05280 2.98089 R17 2.65887 0.02456 0.01996 0.06088 0.07968 2.73855 R18 2.03044 0.00030 -0.00328 -0.00297 -0.00624 2.02419 R19 2.93608 -0.01242 0.04217 0.03017 0.07144 3.00752 R20 2.02879 -0.00038 0.00201 0.00168 0.00369 2.03248 R21 2.03783 -0.00041 -0.01090 -0.01417 -0.02507 2.01276 R22 2.04795 0.00052 -0.00358 -0.00284 -0.00642 2.04153 R23 2.94947 -0.00148 0.01282 -0.00103 0.00809 2.95755 R24 2.01905 0.00680 -0.01592 -0.00575 -0.02167 1.99738 R25 2.04362 0.00165 -0.00662 -0.00544 -0.01206 2.03156 A1 1.87174 -0.00047 0.00504 0.00017 0.00529 1.87703 A2 2.12744 -0.00088 -0.00430 -0.00433 -0.00914 2.11830 A3 2.28393 0.00134 -0.00023 0.00454 0.00370 2.28763 A4 1.93288 0.00504 0.00589 0.01610 0.02191 1.95479 A5 1.86042 0.00322 -0.00657 -0.00363 -0.00995 1.85048 A6 2.14567 -0.00429 0.00868 0.00179 0.01039 2.15606 A7 2.27653 0.00107 -0.00240 0.00173 -0.00095 2.27558 A8 1.87590 -0.00555 0.00132 -0.00911 -0.00882 1.86708 A9 2.04607 -0.00041 -0.00956 -0.00586 -0.01750 2.02857 A10 1.77514 0.00416 -0.03802 -0.02705 -0.06550 1.70965 A11 2.13605 0.00208 -0.04168 -0.02765 -0.08085 2.05520 A12 1.89541 0.00006 0.01273 0.01046 0.02512 1.92053 A13 1.68101 0.00167 0.09383 0.07227 0.16881 1.84983 A14 1.86984 -0.00246 -0.00809 -0.00747 -0.01610 1.85373 A15 2.06500 -0.00169 0.00355 0.00686 0.01001 2.07502 A16 1.74404 0.00511 -0.03375 -0.02700 -0.06006 1.68398 A17 2.15902 0.00112 -0.02602 -0.03307 -0.06598 2.09304 A18 1.89660 -0.00270 0.01411 0.01906 0.03514 1.93174 A19 1.65669 0.00248 0.06374 0.05615 0.11978 1.77647 A20 2.05899 -0.00182 -0.00086 -0.01154 -0.01431 2.04468 A21 2.12710 -0.00408 0.02499 0.01759 0.04338 2.17048 A22 2.07598 0.00576 -0.02677 -0.00651 -0.03246 2.04352 A23 1.66403 0.00569 0.00608 0.02119 0.02539 1.68943 A24 1.77763 -0.00193 -0.04290 -0.00607 -0.04804 1.72959 A25 1.76347 0.00323 -0.00249 0.02885 0.02740 1.79087 A26 2.08562 -0.00026 0.02054 0.00263 0.02332 2.10894 A27 2.07510 -0.00638 0.01067 -0.02073 -0.00927 2.06582 A28 1.98682 0.00267 -0.00853 -0.00595 -0.01659 1.97023 A29 1.69882 0.00348 -0.01142 0.00915 -0.00407 1.69475 A30 1.78280 -0.00059 -0.00530 0.01763 0.01346 1.79626 A31 1.74846 0.00402 -0.00009 0.00727 0.00746 1.75593 A32 2.06585 0.00036 0.01420 0.00140 0.01599 2.08184 A33 2.06248 -0.00422 -0.01052 -0.02005 -0.02909 2.03339 A34 2.00438 -0.00012 0.00597 -0.00095 0.00295 2.00733 A35 2.06673 -0.00286 0.00531 0.00054 0.00280 2.06953 A36 2.08106 0.00443 -0.02088 -0.00951 -0.02885 2.05221 A37 2.11279 -0.00166 0.01569 0.00778 0.02488 2.13767 A38 1.95807 -0.00361 0.00889 -0.01283 -0.00377 1.95430 A39 1.85905 -0.00133 0.00366 0.01808 0.02124 1.88029 A40 1.93191 0.00504 -0.01682 -0.00829 -0.02710 1.90482 A41 1.87111 0.00063 0.02112 0.00881 0.02958 1.90070 A42 1.95656 -0.00230 0.01046 -0.01175 -0.00162 1.95493 A43 1.88174 0.00168 -0.02719 0.00930 -0.01656 1.86518 A44 1.94575 0.00044 0.00156 -0.00534 -0.00453 1.94122 A45 1.94202 -0.00185 0.01149 -0.01232 -0.00079 1.94123 A46 1.88463 -0.00123 -0.00278 0.01288 0.00993 1.89456 A47 1.93522 0.00003 -0.00613 -0.01711 -0.02427 1.91095 A48 1.89091 0.00263 -0.02307 0.01214 -0.00960 1.88131 A49 1.86188 0.00006 0.01913 0.01220 0.03101 1.89289 D1 -0.15899 -0.00148 -0.01379 -0.02315 -0.03914 -0.19813 D2 2.99468 -0.00030 0.02452 -0.05226 -0.03089 2.96379 D3 0.09727 0.00038 0.00360 0.01173 0.01624 0.11352 D4 2.63947 -0.00337 -0.05099 -0.04760 -0.10142 2.53805 D5 -1.87848 0.00203 0.00523 0.00435 0.00619 -1.87229 D6 -3.05787 -0.00095 -0.03930 0.04432 0.00678 -3.05109 D7 -0.51568 -0.00471 -0.09389 -0.01501 -0.11089 -0.62656 D8 1.24957 0.00070 -0.03767 0.03694 -0.00328 1.24629 D9 0.15460 0.00193 0.01638 0.02324 0.04143 0.19603 D10 -3.01956 0.00176 0.00578 0.02033 0.02891 -2.99065 D11 -0.08887 -0.00071 -0.01334 -0.01301 -0.02662 -0.11550 D12 -2.57642 0.00336 0.06978 0.05066 0.12423 -2.45219 D13 1.90082 -0.00087 -0.01559 -0.01656 -0.02920 1.87162 D14 3.08862 -0.00039 -0.00181 -0.00980 -0.01319 3.07543 D15 0.60107 0.00368 0.08131 0.05387 0.13767 0.73874 D16 -1.20487 -0.00055 -0.00406 -0.01334 -0.01577 -1.22063 D17 -0.00511 0.00017 0.00609 0.00097 0.00684 0.00173 D18 -2.50697 0.00550 0.05248 0.04642 0.09311 -2.41386 D19 1.86468 0.00373 -0.02984 -0.02498 -0.05445 1.81023 D20 2.44119 -0.00553 -0.06833 -0.05620 -0.11707 2.32412 D21 -0.06068 -0.00021 -0.02194 -0.01075 -0.03080 -0.09148 D22 -1.97221 -0.00197 -0.10427 -0.08215 -0.17836 -2.15057 D23 -1.91269 -0.00203 0.04328 0.03154 0.07503 -1.83766 D24 1.86863 0.00329 0.08967 0.07699 0.16130 2.02993 D25 -0.04290 0.00153 0.00735 0.00559 0.01374 -0.02916 D26 -2.93934 0.00234 0.00993 0.02198 0.03154 -2.90780 D27 1.22891 0.00098 0.00020 0.01254 0.01206 1.24098 D28 -0.83715 -0.00007 -0.00447 0.00543 0.00180 -0.83535 D29 -0.96420 -0.00196 -0.00099 0.00336 0.00059 -0.96361 D30 -3.07913 -0.00332 -0.01072 -0.00608 -0.01889 -3.09802 D31 1.13799 -0.00437 -0.01539 -0.01319 -0.02916 1.10883 D32 1.25741 0.00125 -0.00062 0.01300 0.01868 1.27609 D33 -0.85752 -0.00011 -0.01035 0.00356 -0.00080 -0.85832 D34 -2.92359 -0.00116 -0.01502 -0.00355 -0.01106 -2.93465 D35 2.99321 -0.00158 -0.03134 -0.02262 -0.05274 2.94047 D36 -1.16656 -0.00058 -0.01827 -0.01486 -0.03274 -1.19930 D37 0.88409 0.00275 -0.04362 -0.01350 -0.05765 0.82644 D38 1.03822 -0.00020 -0.01253 -0.00882 -0.01891 1.01931 D39 -3.12155 0.00080 0.00053 -0.00107 0.00109 -3.12046 D40 -1.07090 0.00412 -0.02482 0.00030 -0.02382 -1.09472 D41 -1.19744 -0.00168 -0.01711 -0.00681 -0.02715 -1.22458 D42 0.92598 -0.00068 -0.00404 0.00095 -0.00714 0.91883 D43 2.97663 0.00264 -0.02939 0.00232 -0.03205 2.94458 D44 -1.13586 0.00032 0.01032 0.01529 0.02626 -1.10960 D45 -3.00075 -0.00086 0.05130 0.00862 0.06084 -2.93990 D46 0.70965 0.00589 0.01362 0.05651 0.07114 0.78080 D47 1.78393 0.00028 -0.00713 0.01192 0.00452 1.78845 D48 -0.08095 -0.00090 0.03385 0.00525 0.03910 -0.04185 D49 -2.65374 0.00585 -0.00383 0.05314 0.04940 -2.60434 D50 0.01222 -0.00088 -0.00587 0.00440 -0.00082 0.01140 D51 2.92947 -0.00150 -0.00314 -0.00037 -0.00308 2.92639 D52 -2.91424 0.00041 0.00495 0.00449 0.00954 -2.90470 D53 0.00301 -0.00021 0.00769 -0.00028 0.00728 0.01029 D54 -1.08115 0.00080 0.01479 -0.00325 0.01055 -1.07060 D55 -3.12339 0.00279 -0.01727 -0.01796 -0.03673 3.12306 D56 1.11875 -0.00109 0.02243 -0.03506 -0.01476 1.10399 D57 -2.86968 -0.00587 0.00570 -0.03928 -0.03327 -2.90296 D58 1.37126 -0.00387 -0.02636 -0.05398 -0.08056 1.29070 D59 -0.66978 -0.00775 0.01334 -0.07109 -0.05858 -0.72836 D60 0.81003 0.00123 -0.03950 0.00298 -0.03612 0.77391 D61 -1.23221 0.00323 -0.07155 -0.01173 -0.08341 -1.31561 D62 3.00993 -0.00066 -0.03185 -0.02883 -0.06143 2.94850 D63 1.12804 -0.00059 -0.01940 -0.03523 -0.05481 1.07323 D64 -1.78496 -0.00077 -0.01723 -0.02804 -0.04510 -1.83006 D65 3.01466 0.00094 -0.02798 -0.00844 -0.03630 2.97836 D66 0.10166 0.00077 -0.02580 -0.00125 -0.02658 0.07508 D67 -0.71727 -0.00615 -0.00923 -0.04345 -0.05309 -0.77036 D68 2.65291 -0.00633 -0.00706 -0.03626 -0.04337 2.60954 D69 -1.15350 0.00169 0.04445 0.01132 0.05828 -1.09522 D70 1.01680 0.00067 0.04606 -0.02410 0.02302 1.03982 D71 3.05450 -0.00102 0.07371 -0.00851 0.06651 3.12101 D72 0.66308 0.00684 0.02740 0.02004 0.04864 0.71172 D73 2.83337 0.00583 0.02901 -0.01539 0.01338 2.84675 D74 -1.41211 0.00413 0.05666 0.00021 0.05687 -1.35524 D75 -3.04866 0.00021 0.04855 -0.01270 0.03749 -3.01118 D76 -0.87837 -0.00080 0.05017 -0.04812 0.00223 -0.87614 D77 1.15933 -0.00250 0.07782 -0.03253 0.04571 1.20505 D78 0.00375 0.00055 -0.03103 0.02888 -0.00181 0.00195 D79 -2.17036 0.00261 -0.04260 0.06151 0.01986 -2.15050 D80 2.07519 0.00095 -0.04841 0.04917 0.00167 2.07687 D81 2.20450 -0.00207 -0.02424 -0.00351 -0.02833 2.17617 D82 0.03039 -0.00001 -0.03581 0.02912 -0.00667 0.02372 D83 -2.00725 -0.00167 -0.04162 0.01678 -0.02485 -2.03210 D84 -2.02326 -0.00157 -0.00914 0.00633 -0.00353 -2.02679 D85 2.08581 0.00049 -0.02071 0.03895 0.01813 2.10394 D86 0.04818 -0.00116 -0.02651 0.02662 -0.00005 0.04813 Item Value Threshold Converged? Maximum Force 0.031701 0.000450 NO RMS Force 0.005728 0.000300 NO Maximum Displacement 0.473941 0.001800 NO RMS Displacement 0.101235 0.001200 NO Predicted change in Energy=-3.149466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248737 1.591701 -2.111097 2 8 0 -2.053811 0.462352 -2.183626 3 6 0 -1.311160 -0.709585 -2.137261 4 6 0 0.064828 -0.307891 -1.748611 5 6 0 0.095313 1.151893 -1.736183 6 1 0 0.873365 -0.824651 -2.249214 7 1 0 0.942463 1.673017 -2.138871 8 8 0 -1.775793 -1.794993 -2.333617 9 8 0 -1.692608 2.692792 -2.317616 10 6 0 1.252366 1.065749 0.330591 11 6 0 0.051707 1.742188 -0.135036 12 6 0 0.042568 -0.916135 -0.123152 13 6 0 1.235408 -0.235368 0.339249 14 1 0 2.205854 1.543330 0.459705 15 1 0 0.058846 2.794080 -0.341910 16 1 0 0.066661 -1.977673 -0.264349 17 1 0 2.171562 -0.744672 0.484211 18 6 0 -1.346681 1.228420 0.383422 19 1 0 -2.153791 1.627290 -0.185721 20 1 0 -1.453097 1.544682 1.410927 21 6 0 -1.348965 -0.336642 0.387460 22 1 0 -2.150648 -0.689639 -0.204046 23 1 0 -1.504124 -0.662282 1.400191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.388825 0.000000 3 C 2.302281 1.388206 0.000000 4 C 2.337797 2.295897 1.485177 0.000000 5 C 1.463031 2.300958 2.367305 1.460155 0.000000 6 H 3.218873 3.198286 2.190415 1.082301 2.185244 7 H 2.192884 3.231930 3.279575 2.201486 1.073028 8 O 3.434676 2.279341 1.196892 2.437538 3.541483 9 O 1.205021 2.263468 3.428440 3.523698 2.430863 10 C 3.534682 4.197163 3.976653 2.760473 2.370178 11 C 2.370362 3.204357 3.446375 2.608949 1.707050 12 C 3.450889 3.246627 2.435545 1.735677 2.623241 13 C 3.938699 4.203649 3.583711 2.394717 2.744399 14 H 4.306456 5.128397 4.918257 3.589940 3.070754 15 H 2.507092 3.645847 4.168438 3.406034 2.154555 16 H 4.228613 3.759487 2.648440 2.234101 3.458511 17 H 4.888016 5.140821 4.359209 3.100741 3.583004 18 C 2.522734 2.770673 3.179774 2.982980 2.564747 19 H 2.127784 2.314887 3.159038 3.333140 2.772798 20 H 3.528261 3.801724 4.206127 3.964695 3.529329 21 C 3.157742 2.783106 2.552397 2.561725 2.968423 22 H 3.107217 2.292421 2.107714 2.727590 3.283752 23 H 4.180287 3.796142 3.543027 3.535839 3.960590 6 7 8 9 10 6 H 0.000000 7 H 2.501058 0.000000 8 O 2.822538 4.410661 0.000000 9 O 4.354457 2.831164 4.488584 0.000000 10 C 3.220659 2.561846 4.944855 4.281722 0.000000 11 C 3.425424 2.193988 4.548094 2.951260 1.454634 12 C 2.284455 3.402447 2.994158 4.566275 2.365874 13 C 2.679266 3.141469 4.317866 4.919993 1.301257 14 H 3.836809 2.892330 5.899200 4.922681 1.074195 15 H 4.170907 2.294914 5.328451 2.642209 2.205420 16 H 2.433088 4.196236 2.776666 5.396682 3.319980 17 H 3.027099 3.773124 4.962352 5.882024 2.036209 18 C 4.009298 3.435084 4.087476 3.091869 2.604668 19 H 4.408366 3.661103 4.058123 2.427542 3.490532 20 H 4.941942 4.284419 5.027840 3.908651 2.952293 21 C 3.482665 3.958752 3.116606 4.075904 2.955818 22 H 3.653162 4.346611 2.428456 4.014700 3.866229 23 H 4.358552 4.895341 3.911286 5.011401 3.424671 11 12 13 14 15 11 C 0.000000 12 C 2.658366 0.000000 13 C 2.353046 1.449181 0.000000 14 H 2.243571 3.326936 2.029789 0.000000 15 H 1.072066 3.716695 3.320517 2.610863 0.000000 16 H 3.722138 1.071158 2.183100 4.183045 4.772390 17 H 3.325918 2.220564 1.075542 2.288391 4.203429 18 C 1.577417 2.604946 2.968469 3.567281 2.225512 19 H 2.209071 3.361089 3.902789 4.407963 2.506304 20 H 2.166437 3.262826 3.397813 3.780576 2.630477 21 C 2.560551 1.591509 2.586806 4.021972 3.509321 22 H 3.281602 2.206364 3.459321 4.940226 4.127611 23 H 3.249463 2.185697 2.968651 4.417372 4.174234 16 17 18 19 20 16 H 0.000000 17 H 2.551714 0.000000 18 C 3.563168 4.035007 0.000000 19 H 4.234660 4.978323 1.065105 0.000000 20 H 4.186072 4.386127 1.080330 1.745589 0.000000 21 C 2.263147 3.545415 1.565068 2.198479 2.144227 22 H 2.564980 4.377011 2.161118 2.317004 2.843749 23 H 2.639756 3.788995 2.152524 2.859952 2.207580 21 22 23 21 C 0.000000 22 H 1.056968 0.000000 23 H 1.075053 1.729832 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.214568 -1.158591 -0.298602 2 8 0 1.818536 -0.023719 0.226872 3 6 0 1.273330 1.142929 -0.291584 4 6 0 0.046553 0.733084 -1.021513 5 6 0 0.018566 -0.726802 -1.022203 6 1 0 -0.145341 1.241307 -1.957602 7 1 0 -0.269620 -1.256207 -1.909935 8 8 0 1.733634 2.230719 -0.098237 9 8 0 1.670971 -2.257418 -0.107943 10 6 0 -2.278593 -0.638654 -0.445112 11 6 0 -1.114772 -1.308585 0.114060 12 6 0 -1.120743 1.349759 0.105300 13 6 0 -2.275008 0.662580 -0.438372 14 1 0 -3.026486 -1.122590 -1.045408 15 1 0 -0.967845 -2.361543 -0.023843 16 1 0 -1.036069 2.410356 -0.018570 17 1 0 -3.023860 1.165698 -1.023935 18 6 0 -0.532261 -0.781879 1.482090 19 1 0 0.436230 -1.177683 1.681623 20 1 0 -1.205791 -1.092103 2.267731 21 6 0 -0.535751 0.783157 1.472651 22 1 0 0.444253 1.139036 1.646217 23 1 0 -1.165943 1.115094 2.277892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2427062 1.0558446 0.7625907 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 856.8068946087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999036 -0.007484 -0.043089 0.003835 Ang= -5.03 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.645038414 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0013 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 -0.020006845 0.024668778 -0.052483924 2 8 -0.010520245 -0.002614949 -0.007621335 3 6 0.001240639 -0.005202636 -0.033315094 4 6 0.004384336 -0.050483184 0.030620460 5 6 -0.000932065 0.036243973 0.037489755 6 1 -0.007752287 0.002301789 -0.001402352 7 1 -0.005538467 -0.002692421 -0.012656400 8 8 0.001674265 0.013239756 0.001239329 9 8 0.009327449 -0.020770579 0.006340825 10 6 0.016504304 0.021399970 0.025916901 11 6 -0.023980846 -0.016373734 -0.052988578 12 6 -0.029441057 0.031406745 -0.055684810 13 6 0.023698852 -0.025281079 0.024125496 14 1 -0.007167481 0.011592915 0.003980414 15 1 0.004647724 0.006851036 0.015916036 16 1 -0.000483915 -0.004423232 0.010060831 17 1 -0.006460962 -0.008285618 0.003562987 18 6 0.037139766 -0.011108469 0.029352942 19 1 -0.004788952 0.004933129 0.002643590 20 1 -0.001190554 0.005149825 -0.000072771 21 6 0.029439218 0.005189863 0.020800961 22 1 -0.009959153 -0.010826747 0.000466963 23 1 0.000166275 -0.004915131 0.003707777 ------------------------------------------------------------------- Cartesian Forces: Max 0.055684810 RMS 0.020462521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040378751 RMS 0.010838831 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.76D-02 DEPred=-3.15D-02 R= 5.60D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 3.0402D+00 2.7320D+00 Trust test= 5.60D-01 RLast= 9.11D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.00922 0.01069 0.01417 0.01449 Eigenvalues --- 0.01904 0.02200 0.02748 0.02915 0.03385 Eigenvalues --- 0.03448 0.03841 0.04020 0.04406 0.04803 Eigenvalues --- 0.05000 0.05195 0.05415 0.06189 0.06509 Eigenvalues --- 0.06747 0.07154 0.07567 0.08029 0.08235 Eigenvalues --- 0.09369 0.10100 0.11197 0.12026 0.12261 Eigenvalues --- 0.13433 0.14668 0.15699 0.16413 0.19595 Eigenvalues --- 0.19950 0.20306 0.24778 0.25023 0.26242 Eigenvalues --- 0.28023 0.29444 0.31175 0.34647 0.35148 Eigenvalues --- 0.35316 0.35332 0.36002 0.36653 0.36688 Eigenvalues --- 0.36865 0.36879 0.37688 0.38086 0.41211 Eigenvalues --- 0.42321 0.45778 0.48293 0.52770 0.57446 Eigenvalues --- 0.73798 1.12378 1.18368 RFO step: Lambda=-2.98456446D-02 EMin= 5.24608340D-03 Quartic linear search produced a step of -0.18552. Iteration 1 RMS(Cart)= 0.04330406 RMS(Int)= 0.00108005 Iteration 2 RMS(Cart)= 0.00113655 RMS(Int)= 0.00056919 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00056919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62450 -0.00029 0.00250 -0.00848 -0.00630 2.61820 R2 2.76473 0.02641 0.00348 0.03002 0.03385 2.79858 R3 2.27716 -0.02350 -0.00199 -0.01140 -0.01339 2.26377 R4 2.62333 0.00007 0.00081 -0.00254 -0.00231 2.62102 R5 2.80658 0.01373 0.00017 0.01526 0.01538 2.82196 R6 2.26180 -0.01286 -0.00082 -0.00442 -0.00524 2.25656 R7 2.75929 0.04038 -0.01666 0.06880 0.05150 2.81080 R8 2.04525 -0.00624 -0.00400 0.00547 0.00147 2.04672 R9 3.27995 0.00680 0.07886 -0.12017 -0.04181 3.23814 R10 2.02773 -0.00093 -0.00214 0.00449 0.00234 2.03007 R11 3.22586 0.02098 0.10030 -0.11546 -0.01547 3.21038 R12 2.74886 0.01149 -0.01580 0.06125 0.04538 2.79424 R13 2.45902 0.02100 0.01589 0.00034 0.01630 2.47532 R14 2.02993 -0.00073 -0.00027 0.00014 -0.00013 2.02981 R15 2.02591 0.00368 0.00056 0.00316 0.00372 2.02963 R16 2.98089 -0.01261 -0.00979 0.00466 -0.00478 2.97610 R17 2.73855 0.01733 -0.01478 0.06112 0.04647 2.78502 R18 2.02419 0.00305 0.00116 0.00011 0.00127 2.02546 R19 3.00752 -0.01655 -0.01325 0.01881 0.00599 3.01351 R20 2.03248 -0.00122 -0.00068 0.00136 0.00067 2.03315 R21 2.01276 0.00406 0.00465 -0.01068 -0.00603 2.00673 R22 2.04153 0.00156 0.00119 -0.00226 -0.00106 2.04046 R23 2.95755 0.00086 -0.00150 -0.01010 -0.01050 2.94705 R24 1.99738 0.01091 0.00402 0.00757 0.01159 2.00897 R25 2.03156 0.00496 0.00224 -0.00345 -0.00121 2.03034 A1 1.87703 0.00739 -0.00098 0.00438 0.00267 1.87970 A2 2.11830 -0.00216 0.00170 -0.00705 -0.00680 2.11150 A3 2.28763 -0.00522 -0.00069 0.00087 -0.00117 2.28646 A4 1.95479 -0.00208 -0.00407 0.00557 0.00135 1.95614 A5 1.85048 0.01509 0.00185 0.00918 0.01083 1.86130 A6 2.15606 -0.01159 -0.00193 -0.00797 -0.00986 2.14620 A7 2.27558 -0.00334 0.00018 -0.00187 -0.00160 2.27398 A8 1.86708 -0.01214 0.00164 -0.01471 -0.01301 1.85407 A9 2.02857 -0.01127 0.00325 -0.02599 -0.02345 2.00512 A10 1.70965 0.03062 0.01215 0.02075 0.03307 1.74272 A11 2.05520 0.01026 0.01500 -0.02776 -0.01168 2.04352 A12 1.92053 -0.00360 -0.00466 0.01164 0.00612 1.92665 A13 1.84983 -0.00983 -0.03132 0.04940 0.01843 1.86826 A14 1.85373 -0.00841 0.00299 -0.01618 -0.01318 1.84055 A15 2.07502 -0.01348 -0.00186 -0.01929 -0.02277 2.05225 A16 1.68398 0.03463 0.01114 0.05308 0.06425 1.74822 A17 2.09304 0.00873 0.01224 -0.02885 -0.01617 2.07686 A18 1.93174 -0.00931 -0.00652 0.00058 -0.00681 1.92494 A19 1.77647 -0.00620 -0.02222 0.03561 0.01395 1.79042 A20 2.04468 -0.00401 0.00265 -0.00839 -0.00599 2.03869 A21 2.17048 -0.01002 -0.00805 -0.00015 -0.00808 2.16240 A22 2.04352 0.01397 0.00602 0.00770 0.01390 2.05742 A23 1.68943 0.00508 -0.00471 0.02572 0.02279 1.71222 A24 1.72959 -0.00079 0.00891 -0.00258 0.00554 1.73513 A25 1.79087 0.01942 -0.00508 0.04731 0.04228 1.83315 A26 2.10894 -0.00403 -0.00433 0.00319 -0.00194 2.10700 A27 2.06582 -0.01543 0.00172 -0.05169 -0.05147 2.01436 A28 1.97023 0.00662 0.00308 0.01029 0.01276 1.98300 A29 1.69475 0.00446 0.00075 0.01639 0.01876 1.71351 A30 1.79626 -0.00520 -0.00250 0.00288 -0.00023 1.79602 A31 1.75593 0.02344 -0.00138 0.04379 0.04251 1.79844 A32 2.08184 -0.00299 -0.00297 0.00555 0.00197 2.08381 A33 2.03339 -0.01081 0.00540 -0.05262 -0.04866 1.98473 A34 2.00733 0.00062 -0.00055 0.00946 0.00869 2.01603 A35 2.06953 -0.00587 -0.00052 -0.00573 -0.00630 2.06323 A36 2.05221 0.01186 0.00535 0.00747 0.01289 2.06510 A37 2.13767 -0.00590 -0.00462 -0.00227 -0.00685 2.13083 A38 1.95430 -0.00109 0.00070 -0.00969 -0.00890 1.94540 A39 1.88029 -0.00392 -0.00394 0.00379 0.00008 1.88037 A40 1.90482 0.00711 0.00503 0.00323 0.00772 1.91254 A41 1.90070 -0.00153 -0.00549 0.01457 0.00907 1.90977 A42 1.95493 -0.00574 0.00030 -0.01589 -0.01515 1.93978 A43 1.86518 0.00544 0.00307 0.00551 0.00844 1.87361 A44 1.94122 -0.00008 0.00084 0.00568 0.00606 1.94728 A45 1.94123 0.00051 0.00015 0.00336 0.00383 1.94505 A46 1.89456 -0.00322 -0.00184 -0.01028 -0.01208 1.88247 A47 1.91095 -0.00053 0.00450 -0.01257 -0.00782 1.90313 A48 1.88131 0.00602 0.00178 0.00305 0.00490 1.88621 A49 1.89289 -0.00261 -0.00575 0.01101 0.00522 1.89810 D1 -0.19813 -0.00114 0.00726 -0.05949 -0.05164 -0.24977 D2 2.96379 -0.00165 0.00573 0.02269 0.02899 2.99277 D3 0.11352 0.00143 -0.00301 0.04266 0.03923 0.15275 D4 2.53805 -0.00923 0.01882 -0.04233 -0.02232 2.51573 D5 -1.87229 0.00079 -0.00115 0.02659 0.02618 -1.84611 D6 -3.05109 0.00207 -0.00126 -0.05053 -0.05250 -3.10359 D7 -0.62656 -0.00858 0.02057 -0.13552 -0.11405 -0.74061 D8 1.24629 0.00144 0.00061 -0.06660 -0.06555 1.18073 D9 0.19603 0.00127 -0.00769 0.05005 0.04188 0.23791 D10 -2.99065 0.00448 -0.00536 0.03618 0.03017 -2.96048 D11 -0.11550 0.00040 0.00494 -0.01843 -0.01306 -0.12856 D12 -2.45219 0.00770 -0.02305 0.05900 0.03497 -2.41722 D13 1.87162 0.00511 0.00542 -0.00183 0.00277 1.87439 D14 3.07543 -0.00287 0.00245 -0.00307 0.00007 3.07551 D15 0.73874 0.00443 -0.02554 0.07436 0.04810 0.78684 D16 -1.22063 0.00185 0.00292 0.01353 0.01590 -1.20473 D17 0.00173 -0.00126 -0.00127 -0.01452 -0.01569 -0.01396 D18 -2.41386 0.02066 -0.01727 0.06672 0.05017 -2.36369 D19 1.81023 0.03066 0.01010 0.03869 0.04865 1.85887 D20 2.32412 -0.02049 0.02172 -0.09227 -0.07132 2.25279 D21 -0.09148 0.00143 0.00571 -0.01103 -0.00546 -0.09694 D22 -2.15057 0.01143 0.03309 -0.03906 -0.00699 -2.15756 D23 -1.83766 -0.02915 -0.01392 -0.03630 -0.04999 -1.88764 D24 2.02993 -0.00724 -0.02992 0.04495 0.01587 2.04581 D25 -0.02916 0.00277 -0.00255 0.01691 0.01435 -0.01481 D26 -2.90780 -0.00650 -0.00585 -0.00335 -0.00933 -2.91713 D27 1.24098 -0.00335 -0.00224 -0.01585 -0.01808 1.22290 D28 -0.83535 -0.01082 -0.00033 -0.04308 -0.04378 -0.87913 D29 -0.96361 -0.00729 -0.00011 -0.00692 -0.00675 -0.97036 D30 -3.09802 -0.00414 0.00350 -0.01942 -0.01549 -3.11351 D31 1.10883 -0.01161 0.00541 -0.04665 -0.04119 1.06764 D32 1.27609 -0.00363 -0.00347 0.00017 -0.00436 1.27173 D33 -0.85832 -0.00048 0.00015 -0.01233 -0.01311 -0.87143 D34 -2.93465 -0.00795 0.00205 -0.03956 -0.03881 -2.97346 D35 2.94047 0.00758 0.00978 -0.01186 -0.00210 2.93837 D36 -1.19930 0.00455 0.00607 -0.00229 0.00368 -1.19562 D37 0.82644 0.01692 0.01070 0.02142 0.03239 0.85883 D38 1.01931 0.00388 0.00351 -0.01775 -0.01461 1.00470 D39 -3.12046 0.00085 -0.00020 -0.00819 -0.00883 -3.12928 D40 -1.09472 0.01322 0.00442 0.01553 0.01988 -1.07483 D41 -1.22458 0.00262 0.00504 -0.00629 -0.00018 -1.22476 D42 0.91883 -0.00041 0.00133 0.00328 0.00560 0.92444 D43 2.94458 0.01196 0.00595 0.02700 0.03431 2.97889 D44 -1.10960 -0.00470 -0.00487 0.01696 0.01210 -1.09750 D45 -2.93990 -0.00592 -0.01129 0.00246 -0.00889 -2.94879 D46 0.78080 0.01654 -0.01320 0.07253 0.05829 0.83908 D47 1.78845 -0.00299 -0.00084 0.01379 0.01326 1.80172 D48 -0.04185 -0.00421 -0.00725 -0.00071 -0.00773 -0.04958 D49 -2.60434 0.01825 -0.00916 0.06937 0.05945 -2.54489 D50 0.01140 -0.00128 0.00015 0.00207 0.00210 0.01350 D51 2.92639 -0.00166 0.00057 -0.00068 -0.00003 2.92636 D52 -2.90470 0.00035 -0.00177 0.00592 0.00395 -2.90075 D53 0.01029 -0.00003 -0.00135 0.00317 0.00182 0.01211 D54 -1.07060 -0.00397 -0.00196 -0.01017 -0.01233 -1.08293 D55 3.12306 0.00109 0.00681 -0.02479 -0.01823 3.10483 D56 1.10399 -0.00692 0.00274 -0.03502 -0.03234 1.07165 D57 -2.90296 -0.01627 0.00617 -0.05079 -0.04413 -2.94709 D58 1.29070 -0.01120 0.01495 -0.06541 -0.05004 1.24066 D59 -0.72836 -0.01922 0.01087 -0.07564 -0.06415 -0.79252 D60 0.77391 0.00719 0.00670 0.01421 0.02106 0.79497 D61 -1.31561 0.01225 0.01547 -0.00041 0.01516 -1.30046 D62 2.94850 0.00424 0.01140 -0.01064 0.00104 2.94954 D63 1.07323 0.00875 0.01017 -0.01910 -0.00899 1.06424 D64 -1.83006 0.00674 0.00837 -0.01750 -0.00947 -1.83953 D65 2.97836 0.00442 0.00673 -0.00341 0.00349 2.98185 D66 0.07508 0.00240 0.00493 -0.00181 0.00301 0.07808 D67 -0.77036 -0.01775 0.00985 -0.06433 -0.05366 -0.82401 D68 2.60954 -0.01976 0.00805 -0.06274 -0.05414 2.55540 D69 -1.09522 0.00342 -0.01081 0.02910 0.01842 -1.07680 D70 1.03982 0.00303 -0.00427 0.01934 0.01537 1.05518 D71 3.12101 -0.00190 -0.01234 0.02840 0.01641 3.13742 D72 0.71172 0.01829 -0.00902 0.05610 0.04658 0.75830 D73 2.84675 0.01791 -0.00248 0.04634 0.04353 2.89028 D74 -1.35524 0.01297 -0.01055 0.05540 0.04457 -1.31067 D75 -3.01118 -0.00397 -0.00695 -0.00238 -0.00956 -3.02074 D76 -0.87614 -0.00435 -0.00041 -0.01214 -0.01262 -0.88876 D77 1.20505 -0.00929 -0.00848 -0.00308 -0.01157 1.19347 D78 0.00195 0.00094 0.00034 0.01060 0.01112 0.01307 D79 -2.15050 0.00072 -0.00368 0.01124 0.00763 -2.14287 D80 2.07687 0.00071 -0.00031 0.00325 0.00294 2.07981 D81 2.17617 0.00072 0.00526 -0.01062 -0.00522 2.17095 D82 0.02372 0.00050 0.00124 -0.00998 -0.00870 0.01502 D83 -2.03210 0.00048 0.00461 -0.01797 -0.01340 -2.04549 D84 -2.02679 -0.00100 0.00066 0.00155 0.00241 -2.02438 D85 2.10394 -0.00121 -0.00336 0.00219 -0.00107 2.10287 D86 0.04813 -0.00123 0.00001 -0.00579 -0.00577 0.04236 Item Value Threshold Converged? Maximum Force 0.040379 0.000450 NO RMS Force 0.010839 0.000300 NO Maximum Displacement 0.185600 0.001800 NO RMS Displacement 0.043576 0.001200 NO Predicted change in Energy=-1.757098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258586 1.584877 -2.209312 2 8 0 -2.053055 0.451534 -2.272023 3 6 0 -1.304760 -0.714200 -2.202392 4 6 0 0.061916 -0.318745 -1.748737 5 6 0 0.083700 1.168491 -1.742317 6 1 0 0.874585 -0.821647 -2.258358 7 1 0 0.934338 1.678614 -2.154922 8 8 0 -1.764223 -1.795140 -2.417766 9 8 0 -1.719588 2.672777 -2.406797 10 6 0 1.250162 1.067330 0.357638 11 6 0 0.040399 1.751445 -0.147193 12 6 0 0.024609 -0.922173 -0.145382 13 6 0 1.229566 -0.242384 0.362520 14 1 0 2.194780 1.555423 0.509987 15 1 0 0.049414 2.806964 -0.345564 16 1 0 0.040854 -1.984227 -0.288890 17 1 0 2.154036 -0.766794 0.529572 18 6 0 -1.325014 1.231594 0.440741 19 1 0 -2.153464 1.624903 -0.094649 20 1 0 -1.380912 1.547781 1.471662 21 6 0 -1.338221 -0.327834 0.431209 22 1 0 -2.176732 -0.664164 -0.129120 23 1 0 -1.442278 -0.666460 1.445539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385489 0.000000 3 C 2.299551 1.386986 0.000000 4 C 2.362125 2.310900 1.493315 0.000000 5 C 1.480944 2.315240 2.384117 1.487410 0.000000 6 H 3.216238 3.192531 2.182710 1.083077 2.202827 7 H 2.195600 3.231711 3.277403 2.217104 1.074268 8 O 3.423980 2.269848 1.194120 2.441746 3.557268 9 O 1.197935 2.250174 3.418403 3.543445 2.440545 10 C 3.626417 4.266797 4.031777 2.787462 2.404304 11 C 2.442835 3.253801 3.480330 2.617459 1.698862 12 C 3.491660 3.275111 2.457999 1.713552 2.631457 13 C 4.017973 4.265904 3.636508 2.413844 2.780992 14 H 4.395588 5.196369 4.975436 3.628147 3.111149 15 H 2.584167 3.698604 4.204782 3.426238 2.153297 16 H 4.256180 3.774944 2.661791 2.214819 3.471875 17 H 4.967678 5.199314 4.407908 3.125444 3.632230 18 C 2.674323 2.915068 3.282175 3.020089 2.598884 19 H 2.296564 2.475446 3.261024 3.379598 2.815675 20 H 3.683193 3.958372 4.315209 3.992072 3.552269 21 C 3.261465 2.902733 2.662001 2.590874 2.997510 22 H 3.198183 2.419114 2.249732 2.784604 3.327249 23 H 4.296533 3.929786 3.650834 3.547802 3.982220 6 7 8 9 10 6 H 0.000000 7 H 2.503113 0.000000 8 O 2.817163 4.406618 0.000000 9 O 4.354626 2.845193 4.468153 0.000000 10 C 3.248496 2.605066 4.998311 4.363367 0.000000 11 C 3.431281 2.198955 4.581531 3.008690 1.478646 12 C 2.279744 3.410271 3.020880 4.591283 2.390215 13 C 2.707501 3.180394 4.370791 4.986461 1.309885 14 H 3.880349 2.950531 5.955813 5.007833 1.074127 15 H 4.184078 2.308688 5.363083 2.719570 2.227692 16 H 2.434236 4.206755 2.797529 5.410395 3.345507 17 H 3.067989 3.830690 5.009695 5.954651 2.051965 18 C 4.042174 3.470153 4.186297 3.215769 2.581747 19 H 4.453799 3.712429 4.152719 2.575329 3.478522 20 H 4.961301 4.304603 5.142927 4.052501 2.897314 21 C 3.517689 3.984775 3.232820 4.147696 2.941364 22 H 3.724110 4.389902 2.585957 4.065952 3.870220 23 H 4.371589 4.910294 4.037659 5.105673 3.382127 11 12 13 14 15 11 C 0.000000 12 C 2.673665 0.000000 13 C 2.376821 1.473771 0.000000 14 H 2.260900 3.358219 2.045848 0.000000 15 H 1.074035 3.734588 3.345543 2.626960 0.000000 16 H 3.738358 1.071829 2.207122 4.219801 4.791533 17 H 3.356635 2.239233 1.075898 2.322657 4.238754 18 C 1.574885 2.608396 2.950357 3.535338 2.233633 19 H 2.198138 3.351741 3.891100 4.390631 2.512548 20 H 2.163862 3.269708 3.354025 3.702763 2.633189 21 C 2.560965 1.594679 2.570127 4.004368 3.515091 22 H 3.278897 2.216469 3.467345 4.944203 4.129322 23 H 3.252905 2.179031 2.914022 4.363509 4.183045 16 17 18 19 20 16 H 0.000000 17 H 2.572461 0.000000 18 C 3.569238 4.013132 0.000000 19 H 4.228307 4.966328 1.061915 0.000000 20 H 4.194763 4.329047 1.079767 1.748175 0.000000 21 C 2.272450 3.521111 1.559513 2.180442 2.145296 22 H 2.585688 4.381776 2.155009 2.289444 2.844034 23 H 2.635229 3.712483 2.150809 2.851019 2.215245 21 22 23 21 C 0.000000 22 H 1.063102 0.000000 23 H 1.074412 1.737521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290246 -1.150509 -0.297401 2 8 0 1.855191 -0.014009 0.258282 3 6 0 1.309493 1.148735 -0.265140 4 6 0 0.072486 0.747886 -0.999390 5 6 0 0.057098 -0.739424 -1.007014 6 1 0 -0.076036 1.247463 -1.948822 7 1 0 -0.187057 -1.253003 -1.918429 8 8 0 1.770481 2.231472 -0.062421 9 8 0 1.744167 -2.236586 -0.075047 10 6 0 -2.293943 -0.642624 -0.513139 11 6 0 -1.118342 -1.321971 0.072389 12 6 0 -1.116076 1.351689 0.077180 13 6 0 -2.287428 0.667162 -0.498458 14 1 0 -3.026591 -1.134467 -1.125566 15 1 0 -0.971711 -2.377546 -0.061075 16 1 0 -1.020949 2.413649 -0.032406 17 1 0 -3.020527 1.187897 -1.089184 18 6 0 -0.669493 -0.796582 1.487580 19 1 0 0.278696 -1.186653 1.764070 20 1 0 -1.411043 -1.112394 2.206095 21 6 0 -0.657553 0.762885 1.486459 22 1 0 0.314238 1.102483 1.751943 23 1 0 -1.356664 1.102070 2.228455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394591 1.0155820 0.7433366 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 849.2246085715 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.51D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.002346 0.016723 -0.002078 Ang= -1.95 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.670255811 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013705482 0.015367617 -0.020498118 2 8 -0.006835797 -0.004305423 -0.008315968 3 6 0.001127708 -0.002368197 -0.021384694 4 6 -0.000559116 -0.035044246 0.029523907 5 6 -0.004924578 0.022362190 0.036208161 6 1 -0.006508590 0.002428034 0.000078896 7 1 -0.004384255 -0.003201860 -0.010719025 8 8 0.001306077 0.008054613 0.001475973 9 8 0.008118502 -0.009614639 0.000770996 10 6 0.007870198 0.014862130 0.014292180 11 6 -0.016015844 -0.023213935 -0.048809193 12 6 -0.019271116 0.040980599 -0.047753614 13 6 0.015014028 -0.018880040 0.014383966 14 1 -0.006669902 0.009570409 0.004656751 15 1 0.004568581 0.005460970 0.016633321 16 1 -0.000115145 -0.004164652 0.011540221 17 1 -0.006252121 -0.006421572 0.004082766 18 6 0.037445000 -0.008057073 0.015734141 19 1 -0.008004683 0.007185727 -0.002676592 20 1 -0.001598811 0.005323190 -0.000097766 21 6 0.027210445 -0.001232292 0.008679571 22 1 -0.007007422 -0.009931587 -0.001537383 23 1 -0.000807677 -0.005159962 0.003731503 ------------------------------------------------------------------- Cartesian Forces: Max 0.048809193 RMS 0.016237790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021601601 RMS 0.006861247 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.52D-02 DEPred=-1.76D-02 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 4.5947D+00 1.0275D+00 Trust test= 1.44D+00 RLast= 3.43D-01 DXMaxT set to 2.73D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.00973 0.01117 0.01458 0.01500 Eigenvalues --- 0.01875 0.02191 0.02454 0.02948 0.03020 Eigenvalues --- 0.03432 0.03764 0.04037 0.04462 0.04529 Eigenvalues --- 0.05107 0.05222 0.05429 0.06071 0.06501 Eigenvalues --- 0.06621 0.06946 0.07635 0.08009 0.08200 Eigenvalues --- 0.09209 0.09622 0.11198 0.12060 0.12119 Eigenvalues --- 0.13456 0.14704 0.15760 0.16037 0.19060 Eigenvalues --- 0.19797 0.20200 0.23926 0.24937 0.25657 Eigenvalues --- 0.28095 0.29347 0.30816 0.31480 0.34662 Eigenvalues --- 0.35326 0.35363 0.35723 0.36596 0.36701 Eigenvalues --- 0.36858 0.36883 0.36996 0.37877 0.38406 Eigenvalues --- 0.41654 0.45796 0.49581 0.50596 0.54197 Eigenvalues --- 0.67314 1.12132 1.17540 RFO step: Lambda=-4.77969775D-02 EMin= 5.22499358D-03 Quartic linear search produced a step of 1.97282. Iteration 1 RMS(Cart)= 0.10147674 RMS(Int)= 0.01767170 Iteration 2 RMS(Cart)= 0.02181115 RMS(Int)= 0.00569403 Iteration 3 RMS(Cart)= 0.00024347 RMS(Int)= 0.00569229 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00569229 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00569229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61820 0.00255 -0.01244 0.00211 -0.01330 2.60490 R2 2.79858 0.01504 0.06678 0.00813 0.07733 2.87591 R3 2.26377 -0.01198 -0.02642 -0.00190 -0.02831 2.23546 R4 2.62102 0.00107 -0.00455 -0.00110 -0.01031 2.61072 R5 2.82196 0.00912 0.03034 0.01997 0.05011 2.87207 R6 2.25656 -0.00806 -0.01033 -0.00215 -0.01248 2.24408 R7 2.81080 0.02050 0.10161 0.02456 0.12228 2.93307 R8 2.04672 -0.00605 0.00289 -0.00211 0.00079 2.04751 R9 3.23814 -0.00945 -0.08248 -0.24963 -0.33490 2.90324 R10 2.03007 -0.00088 0.00462 0.00591 0.01054 2.04061 R11 3.21038 -0.00184 -0.03053 -0.27125 -0.30490 2.90549 R12 2.79424 0.00228 0.08952 0.03242 0.12315 2.91738 R13 2.47532 0.01283 0.03217 0.00220 0.03788 2.51320 R14 2.02981 -0.00086 -0.00025 -0.00122 -0.00147 2.02834 R15 2.02963 0.00233 0.00734 0.00201 0.00935 2.03898 R16 2.97610 -0.01728 -0.00944 -0.03956 -0.04804 2.92807 R17 2.78502 0.00759 0.09167 0.03264 0.12605 2.91107 R18 2.02546 0.00258 0.00250 0.00328 0.00579 2.03125 R19 3.01351 -0.02160 0.01182 -0.03127 -0.01700 2.99651 R20 2.03315 -0.00161 0.00133 -0.00226 -0.00093 2.03222 R21 2.00673 0.01026 -0.01189 0.03278 0.02089 2.02761 R22 2.04046 0.00155 -0.00210 -0.00067 -0.00277 2.03770 R23 2.94705 0.00084 -0.02071 -0.00051 -0.01629 2.93076 R24 2.00897 0.00948 0.02287 0.00978 0.03265 2.04162 R25 2.03034 0.00523 -0.00239 0.00563 0.00324 2.03358 A1 1.87970 0.00378 0.00526 0.00400 0.00691 1.88661 A2 2.11150 0.00211 -0.01342 0.02404 0.00271 2.11421 A3 2.28646 -0.00552 -0.00230 -0.02444 -0.03253 2.25393 A4 1.95614 -0.00245 0.00267 0.00533 0.00632 1.96247 A5 1.86130 0.00910 0.02136 0.00175 0.02191 1.88321 A6 2.14620 -0.00658 -0.01945 0.00762 -0.01164 2.13456 A7 2.27398 -0.00243 -0.00315 -0.00905 -0.01162 2.26236 A8 1.85407 -0.00704 -0.02567 -0.00674 -0.03119 1.82288 A9 2.00512 -0.00698 -0.04626 -0.02535 -0.08601 1.91911 A10 1.74272 0.01893 0.06524 0.04660 0.11114 1.85385 A11 2.04352 0.00508 -0.02304 -0.04260 -0.07241 1.97111 A12 1.92665 -0.00281 0.01208 -0.00778 -0.00010 1.92655 A13 1.86826 -0.00493 0.03636 0.04995 0.09329 1.96155 A14 1.84055 -0.00317 -0.02601 -0.00194 -0.02938 1.81117 A15 2.05225 -0.00878 -0.04492 -0.02260 -0.08909 1.96316 A16 1.74822 0.01863 0.12675 0.02137 0.14823 1.89646 A17 2.07686 0.00308 -0.03191 -0.05708 -0.09670 1.98016 A18 1.92494 -0.00457 -0.01343 0.02094 0.00219 1.92712 A19 1.79042 -0.00215 0.02752 0.05965 0.09386 1.88429 A20 2.03869 -0.00352 -0.01181 -0.02853 -0.04572 1.99297 A21 2.16240 -0.00802 -0.01593 0.00448 -0.00899 2.15341 A22 2.05742 0.01161 0.02743 0.03065 0.06117 2.11859 A23 1.71222 0.00860 0.04497 0.08765 0.14388 1.85610 A24 1.73513 0.00220 0.01093 0.07156 0.07945 1.81458 A25 1.83315 0.00660 0.08341 -0.01145 0.07933 1.91248 A26 2.10700 -0.00489 -0.00383 -0.04463 -0.06703 2.03998 A27 2.01436 -0.00892 -0.10153 -0.02818 -0.15061 1.86374 A28 1.98300 0.00300 0.02518 -0.02076 -0.01186 1.97114 A29 1.71351 0.00833 0.03701 0.09122 0.13834 1.85185 A30 1.79602 -0.00123 -0.00046 0.05072 0.04726 1.84328 A31 1.79844 0.01019 0.08386 -0.00546 0.08554 1.88398 A32 2.08381 -0.00379 0.00388 -0.03525 -0.04587 2.03794 A33 1.98473 -0.00507 -0.09600 -0.01910 -0.13480 1.84993 A34 2.01603 -0.00216 0.01715 -0.03475 -0.02829 1.98774 A35 2.06323 -0.00586 -0.01244 -0.03162 -0.04895 2.01428 A36 2.06510 0.01001 0.02543 0.02985 0.05831 2.12342 A37 2.13083 -0.00395 -0.01350 0.00932 -0.00226 2.12856 A38 1.94540 -0.00190 -0.01755 -0.00969 -0.02579 1.91961 A39 1.88037 -0.00250 0.00015 0.00175 0.00447 1.88484 A40 1.91254 0.00415 0.01524 -0.00762 -0.00069 1.91185 A41 1.90977 -0.00141 0.01790 -0.00121 0.01570 1.92547 A42 1.93978 -0.00168 -0.02990 0.01214 -0.01286 1.92692 A43 1.87361 0.00350 0.01664 0.00489 0.02085 1.89446 A44 1.94728 -0.00163 0.01196 -0.02496 -0.01967 1.92762 A45 1.94505 -0.00143 0.00755 -0.00719 0.00304 1.94810 A46 1.88247 -0.00132 -0.02384 0.00347 -0.01901 1.86346 A47 1.90313 0.00243 -0.01543 0.02292 0.01097 1.91410 A48 1.88621 0.00429 0.00966 0.01044 0.02016 1.90637 A49 1.89810 -0.00225 0.01029 -0.00410 0.00499 1.90309 D1 -0.24977 0.00110 -0.10188 0.01062 -0.08874 -0.33851 D2 2.99277 -0.00191 0.05719 -0.02039 0.04230 3.03508 D3 0.15275 -0.00080 0.07740 -0.01308 0.06146 0.21421 D4 2.51573 -0.00767 -0.04404 -0.11916 -0.15440 2.36133 D5 -1.84611 -0.00199 0.05164 -0.04345 0.00944 -1.83668 D6 -3.10359 0.00332 -0.10356 0.02631 -0.08034 3.09926 D7 -0.74061 -0.00355 -0.22499 -0.07977 -0.29620 -1.03681 D8 1.18073 0.00213 -0.12932 -0.00406 -0.13236 1.04837 D9 0.23791 -0.00009 0.08263 -0.00465 0.07608 0.31399 D10 -2.96048 0.00140 0.05953 0.00030 0.05641 -2.90407 D11 -0.12856 -0.00023 -0.02577 -0.00298 -0.02668 -0.15524 D12 -2.41722 0.00453 0.06898 0.08077 0.14239 -2.27483 D13 1.87439 0.00200 0.00546 0.00501 0.00735 1.88174 D14 3.07551 -0.00173 0.00015 -0.00922 -0.00523 3.07028 D15 0.78684 0.00303 0.09490 0.07453 0.16384 0.95068 D16 -1.20473 0.00049 0.03138 -0.00123 0.02881 -1.17592 D17 -0.01396 0.00052 -0.03095 0.00964 -0.02020 -0.03416 D18 -2.36369 0.01395 0.09898 0.09848 0.19364 -2.17006 D19 1.85887 0.01842 0.09597 0.04157 0.13639 1.99527 D20 2.25279 -0.01144 -0.14071 -0.06591 -0.20212 2.05068 D21 -0.09694 0.00199 -0.01078 0.02293 0.01172 -0.08522 D22 -2.15756 0.00646 -0.01379 -0.03398 -0.04552 -2.20308 D23 -1.88764 -0.01662 -0.09862 -0.03730 -0.13251 -2.02016 D24 2.04581 -0.00319 0.03132 0.05154 0.08133 2.12713 D25 -0.01481 0.00127 0.02831 -0.00537 0.02408 0.00927 D26 -2.91713 -0.00319 -0.01841 0.00711 -0.01006 -2.92720 D27 1.22290 -0.00177 -0.03566 -0.00449 -0.04100 1.18190 D28 -0.87913 -0.00298 -0.08637 0.01556 -0.07128 -0.95041 D29 -0.97036 -0.00314 -0.01331 0.01880 0.00937 -0.96099 D30 -3.11351 -0.00171 -0.03056 0.00720 -0.02157 -3.13508 D31 1.06764 -0.00293 -0.08127 0.02725 -0.05185 1.01579 D32 1.27173 -0.00217 -0.00861 -0.00472 -0.01505 1.25667 D33 -0.87143 -0.00074 -0.02585 -0.01632 -0.04599 -0.91741 D34 -2.97346 -0.00196 -0.07656 0.00373 -0.07627 -3.04973 D35 2.93837 0.00514 -0.00414 0.00085 -0.00574 2.93263 D36 -1.19562 0.00312 0.00726 -0.00064 0.00845 -1.18717 D37 0.85883 0.00941 0.06390 0.00100 0.06546 0.92429 D38 1.00470 0.00156 -0.02882 -0.01385 -0.04764 0.95706 D39 -3.12928 -0.00046 -0.01741 -0.01533 -0.03345 3.12045 D40 -1.07483 0.00583 0.03922 -0.01370 0.02356 -1.05127 D41 -1.22476 0.00182 -0.00035 0.00503 0.00801 -1.21675 D42 0.92444 -0.00021 0.01106 0.00354 0.02220 0.94664 D43 2.97889 0.00608 0.06769 0.00517 0.07921 3.05810 D44 -1.09750 0.00078 0.02388 0.06169 0.08437 -1.01312 D45 -2.94879 -0.00599 -0.01754 -0.06819 -0.08041 -3.02920 D46 0.83908 0.01027 0.11499 0.08840 0.18893 1.02802 D47 1.80172 0.00277 0.02617 0.09744 0.12498 1.92669 D48 -0.04958 -0.00400 -0.01525 -0.03243 -0.03981 -0.08939 D49 -2.54489 0.01226 0.11728 0.12416 0.22953 -2.31536 D50 0.01350 -0.00131 0.00414 -0.00836 -0.00370 0.00980 D51 2.92636 -0.00091 -0.00005 0.02822 0.03197 2.95833 D52 -2.90075 -0.00050 0.00778 -0.03876 -0.03373 -2.93448 D53 0.01211 -0.00011 0.00359 -0.00218 0.00194 0.01405 D54 -1.08293 -0.00175 -0.02432 -0.00066 -0.02666 -1.10959 D55 3.10483 0.00272 -0.03597 0.00550 -0.03334 3.07149 D56 1.07165 -0.00227 -0.06381 0.00279 -0.06038 1.01127 D57 -2.94709 -0.01198 -0.08707 -0.08601 -0.16594 -3.11303 D58 1.24066 -0.00751 -0.09872 -0.07985 -0.17262 1.06804 D59 -0.79252 -0.01250 -0.12656 -0.08256 -0.19966 -0.99217 D60 0.79497 0.00567 0.04155 0.06809 0.10928 0.90424 D61 -1.30046 0.01014 0.02990 0.07425 0.10260 -1.19786 D62 2.94954 0.00515 0.00206 0.07154 0.07556 3.02511 D63 1.06424 0.00261 -0.01773 -0.04692 -0.06342 1.00082 D64 -1.83953 0.00029 -0.01868 -0.08750 -0.10756 -1.94709 D65 2.98185 0.00521 0.00688 0.06085 0.06702 3.04887 D66 0.07808 0.00289 0.00593 0.02028 0.02288 0.10096 D67 -0.82401 -0.01166 -0.10586 -0.08158 -0.17536 -0.99938 D68 2.55540 -0.01398 -0.10681 -0.12216 -0.21950 2.33590 D69 -1.07680 -0.00018 0.03634 -0.00687 0.02932 -1.04748 D70 1.05518 0.00078 0.03031 -0.00022 0.03160 1.08679 D71 3.13742 -0.00365 0.03238 -0.00729 0.02755 -3.11822 D72 0.75830 0.01285 0.09190 0.08832 0.17228 0.93059 D73 2.89028 0.01382 0.08587 0.09498 0.17457 3.06486 D74 -1.31067 0.00938 0.08794 0.08790 0.17052 -1.14015 D75 -3.02074 -0.00392 -0.01887 -0.04882 -0.06747 -3.08821 D76 -0.88876 -0.00296 -0.02489 -0.04217 -0.06518 -0.95394 D77 1.19347 -0.00739 -0.02283 -0.04924 -0.06924 1.12424 D78 0.01307 0.00019 0.02194 -0.00403 0.01916 0.03223 D79 -2.14287 0.00139 0.01506 0.00586 0.02099 -2.12188 D80 2.07981 0.00031 0.00580 -0.00784 -0.00318 2.07663 D81 2.17095 -0.00047 -0.01029 -0.01338 -0.02227 2.14868 D82 0.01502 0.00073 -0.01717 -0.00349 -0.02044 -0.00542 D83 -2.04549 -0.00035 -0.02643 -0.01719 -0.04461 -2.09010 D84 -2.02438 -0.00099 0.00476 -0.00478 0.00240 -2.02198 D85 2.10287 0.00021 -0.00212 0.00511 0.00422 2.10710 D86 0.04236 -0.00087 -0.01137 -0.00859 -0.01994 0.02242 Item Value Threshold Converged? Maximum Force 0.021602 0.000450 NO RMS Force 0.006861 0.000300 NO Maximum Displacement 0.421728 0.001800 NO RMS Displacement 0.096794 0.001200 NO Predicted change in Energy=-3.698580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304469 1.569980 -2.344561 2 8 0 -2.078064 0.431202 -2.414310 3 6 0 -1.327752 -0.723604 -2.304366 4 6 0 0.017496 -0.351159 -1.703133 5 6 0 0.022695 1.200938 -1.697634 6 1 0 0.818260 -0.773984 -2.298074 7 1 0 0.867773 1.629756 -2.215344 8 8 0 -1.766679 -1.793611 -2.573854 9 8 0 -1.773581 2.640296 -2.528229 10 6 0 1.243316 1.077595 0.442064 11 6 0 0.031180 1.732145 -0.254821 12 6 0 0.009039 -0.891330 -0.264921 13 6 0 1.221235 -0.252146 0.438702 14 1 0 2.121761 1.621361 0.733156 15 1 0 0.056341 2.804429 -0.372216 16 1 0 0.012605 -1.962171 -0.358075 17 1 0 2.075964 -0.831678 0.738826 18 6 0 -1.234308 1.235591 0.488697 19 1 0 -2.113894 1.639445 0.025566 20 1 0 -1.167654 1.561944 1.514265 21 6 0 -1.274530 -0.314612 0.465998 22 1 0 -2.186148 -0.647824 -0.008493 23 1 0 -1.249060 -0.684597 1.476201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378452 0.000000 3 C 2.294054 1.381533 0.000000 4 C 2.418635 2.347175 1.519832 0.000000 5 C 1.521865 2.349321 2.428105 1.552115 0.000000 6 H 3.162642 3.139216 2.146612 1.083494 2.212187 7 H 2.176903 3.186546 3.219714 2.215706 1.079845 8 O 3.402933 2.252156 1.187517 2.453998 3.596797 9 O 1.182952 2.232887 3.400691 3.582951 2.447089 10 C 3.807746 4.428122 4.171041 2.854092 2.466462 11 C 2.485411 3.287059 3.475346 2.537311 1.537518 12 C 3.479692 3.274899 2.444274 1.536330 2.535831 13 C 4.176826 4.414976 3.774126 2.458912 2.848137 14 H 4.605869 5.381593 5.159897 3.775482 3.239069 15 H 2.695517 3.789200 4.253931 3.424993 2.080636 16 H 4.261092 3.785133 2.668080 2.098706 3.435081 17 H 5.167452 5.365918 4.567053 3.229760 3.779388 18 C 2.853785 3.128325 3.412972 2.981427 2.522162 19 H 2.505493 2.722890 3.410367 3.390240 2.779698 20 H 3.861258 4.188212 4.453234 3.926345 3.444350 21 C 3.384054 3.081896 2.800897 2.525034 2.942956 22 H 3.339645 2.638927 2.452268 2.795686 3.339178 23 H 4.436711 4.131384 3.781587 3.438533 3.904591 6 7 8 9 10 6 H 0.000000 7 H 2.405673 0.000000 8 O 2.792419 4.334548 0.000000 9 O 4.292775 2.845319 4.434147 0.000000 10 C 3.334273 2.740024 5.138060 4.512908 0.000000 11 C 3.327921 2.134015 4.587065 3.041427 1.543813 12 C 2.191420 3.301129 3.049337 4.557705 2.428978 13 C 2.815075 3.272682 4.514337 5.112516 1.329928 14 H 4.077394 3.204092 6.141524 5.181558 1.073350 15 H 4.134548 2.331394 5.414110 2.832657 2.248092 16 H 2.413393 4.133122 2.846743 5.392841 3.375656 17 H 3.287538 4.030570 5.163823 6.127580 2.103971 18 C 4.002190 3.447600 4.340358 3.371328 2.483095 19 H 4.452131 3.729894 4.320118 2.763944 3.429287 20 H 4.892273 4.249416 5.322715 4.227499 2.682720 21 C 3.497269 3.944569 3.416190 4.236263 2.877214 22 H 3.779493 4.402726 2.840750 4.163054 3.865398 23 H 4.304295 4.844039 4.230932 5.231204 3.222840 11 12 13 14 15 11 C 0.000000 12 C 2.623588 0.000000 13 C 2.415495 1.540474 0.000000 14 H 2.314929 3.431234 2.099447 0.000000 15 H 1.078984 3.697619 3.370046 2.624396 0.000000 16 H 3.695806 1.074891 2.240497 4.298956 4.766821 17 H 3.426611 2.298531 1.075404 2.453473 4.305178 18 C 1.549466 2.576363 2.871507 3.387001 2.206399 19 H 2.165307 3.316029 3.856408 4.294389 2.495063 20 H 2.143790 3.250947 3.186620 3.381407 2.569191 21 C 2.532523 1.585684 2.496695 3.918437 3.493170 22 H 3.262128 2.223487 3.459307 4.925173 4.132688 23 H 3.236680 2.158021 2.713996 4.151143 4.158608 16 17 18 19 20 16 H 0.000000 17 H 2.595892 0.000000 18 C 3.535181 3.910763 0.000000 19 H 4.200098 4.916310 1.072967 0.000000 20 H 4.161496 4.105093 1.078303 1.765673 0.000000 21 C 2.247280 3.401118 1.550891 2.171831 2.152149 22 H 2.585388 4.331038 2.168053 2.288664 2.870400 23 H 2.566820 3.408980 2.159284 2.872882 2.248337 21 22 23 21 C 0.000000 22 H 1.080380 0.000000 23 H 1.076126 1.756076 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381443 -1.160551 -0.280130 2 8 0 1.931583 -0.035951 0.296714 3 6 0 1.400170 1.132479 -0.214173 4 6 0 0.091147 0.787385 -0.905011 5 6 0 0.059264 -0.764318 -0.921156 6 1 0 0.071655 1.220475 -1.897993 7 1 0 -0.061694 -1.181469 -1.909801 8 8 0 1.899837 2.192943 -0.024583 9 8 0 1.798646 -2.240036 -0.035125 10 6 0 -2.375397 -0.606356 -0.559337 11 6 0 -1.089380 -1.286342 -0.042482 12 6 0 -1.026615 1.336230 -0.005184 13 6 0 -2.338265 0.722748 -0.530805 14 1 0 -3.155041 -1.132838 -1.076108 15 1 0 -1.029374 -2.358728 -0.145415 16 1 0 -0.938732 2.406371 -0.054834 17 1 0 -3.092757 1.319010 -1.012164 18 6 0 -0.885560 -0.807430 1.416952 19 1 0 0.015267 -1.229490 1.818990 20 1 0 -1.738638 -1.126202 1.994343 21 6 0 -0.818563 0.741660 1.450012 22 1 0 0.122533 1.055908 1.877573 23 1 0 -1.623213 1.118289 2.057249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2753415 0.9642506 0.7096129 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 844.0916392675 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.86D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.004573 0.019791 0.007709 Ang= -2.49 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.703689627 A.U. after 15 cycles NFock= 15 Conv=0.93D-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 -0.001323899 -0.003238879 0.030151662 2 8 -0.001535749 -0.005239684 -0.017174842 3 6 0.003365442 0.003228238 0.001634903 4 6 -0.004988703 0.011675254 -0.014588622 5 6 0.002338354 -0.019177467 -0.015365575 6 1 -0.001055056 -0.000167627 0.004104265 7 1 -0.002543302 -0.001673297 -0.004139219 8 8 -0.000323668 -0.003323962 -0.001280905 9 8 0.000065329 0.014907244 -0.012312931 10 6 -0.004114277 -0.008042959 -0.018553741 11 6 0.006509996 -0.004453306 0.009660906 12 6 0.000953838 0.021523624 0.014340972 13 6 0.000864527 0.002885012 -0.013703148 14 1 -0.006278662 0.004570997 0.005389593 15 1 0.002995246 0.002608296 0.014454482 16 1 0.000707425 -0.004063199 0.013038074 17 1 -0.006189109 -0.002193526 0.004824271 18 6 0.011046961 -0.001366172 -0.000992661 19 1 -0.005912540 0.004141431 0.001670789 20 1 -0.003737288 0.004977652 0.000127038 21 6 0.011430565 -0.009854142 -0.004749518 22 1 0.000842799 -0.004362488 0.001131494 23 1 -0.003118227 -0.003361040 0.002332712 ------------------------------------------------------------------- Cartesian Forces: Max 0.030151662 RMS 0.008695216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015373664 RMS 0.004294762 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.34D-02 DEPred=-3.70D-02 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 4.5947D+00 3.4247D+00 Trust test= 9.04D-01 RLast= 1.14D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.01007 0.01211 0.01520 0.01607 Eigenvalues --- 0.02025 0.02158 0.02509 0.03033 0.03360 Eigenvalues --- 0.03524 0.04053 0.04238 0.04471 0.04660 Eigenvalues --- 0.05067 0.05407 0.05465 0.05840 0.06199 Eigenvalues --- 0.06406 0.07684 0.07744 0.07872 0.07982 Eigenvalues --- 0.08508 0.09517 0.10370 0.11240 0.11358 Eigenvalues --- 0.13815 0.14992 0.15654 0.16101 0.18408 Eigenvalues --- 0.19405 0.20451 0.23063 0.24605 0.25230 Eigenvalues --- 0.27893 0.28971 0.29406 0.31267 0.34680 Eigenvalues --- 0.35308 0.35336 0.35734 0.36622 0.36697 Eigenvalues --- 0.36865 0.36876 0.36940 0.37830 0.38372 Eigenvalues --- 0.41610 0.45720 0.49402 0.50011 0.53408 Eigenvalues --- 0.67177 1.12132 1.18393 RFO step: Lambda=-2.33502710D-02 EMin= 5.36108350D-03 Quartic linear search produced a step of -0.07998. Iteration 1 RMS(Cart)= 0.05878181 RMS(Int)= 0.00254676 Iteration 2 RMS(Cart)= 0.00198956 RMS(Int)= 0.00138901 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00138900 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00138900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60490 0.00509 0.00106 0.01124 0.01331 2.61821 R2 2.87591 -0.00045 -0.00618 0.01415 0.00901 2.88492 R3 2.23546 0.01537 0.00226 -0.00625 -0.00398 2.23147 R4 2.61072 0.00209 0.00082 0.00598 0.00661 2.61733 R5 2.87207 0.00094 -0.00401 0.01088 0.00558 2.87765 R6 2.24408 0.00341 0.00100 -0.00444 -0.00344 2.24064 R7 2.93307 -0.00930 -0.00978 -0.01255 -0.02103 2.91204 R8 2.04751 -0.00297 -0.00006 -0.01361 -0.01367 2.03383 R9 2.90324 0.01506 0.02678 0.09704 0.12415 3.02739 R10 2.04061 -0.00067 -0.00084 -0.00178 -0.00262 2.03799 R11 2.90549 0.01502 0.02439 0.13537 0.16061 3.06610 R12 2.91738 -0.01527 -0.00985 -0.01918 -0.02921 2.88817 R13 2.51320 -0.00901 -0.00303 0.00658 0.00273 2.51593 R14 2.02834 -0.00136 0.00012 -0.00413 -0.00401 2.02433 R15 2.03898 0.00109 -0.00075 0.00546 0.00471 2.04370 R16 2.92807 -0.00137 0.00384 -0.04902 -0.04578 2.88229 R17 2.91107 -0.01287 -0.01008 -0.01116 -0.02174 2.88933 R18 2.03125 0.00292 -0.00046 0.00962 0.00916 2.04041 R19 2.99651 -0.01235 0.00136 -0.08112 -0.07982 2.91669 R20 2.03222 -0.00239 0.00007 -0.00699 -0.00691 2.02531 R21 2.02761 0.00568 -0.00167 0.02581 0.02414 2.05175 R22 2.03770 0.00140 0.00022 0.00518 0.00540 2.04310 R23 2.93076 0.00566 0.00130 0.00648 0.00682 2.93757 R24 2.04162 0.00014 -0.00261 0.02097 0.01835 2.05998 R25 2.03358 0.00327 -0.00026 0.01302 0.01277 2.04635 A1 1.88661 -0.00007 -0.00055 0.01100 0.00401 1.89062 A2 2.11421 0.00302 -0.00022 0.03106 0.02237 2.13658 A3 2.25393 -0.00045 0.00260 0.00787 0.00189 2.25582 A4 1.96247 -0.00345 -0.00051 0.00372 0.00261 1.96508 A5 1.88321 0.00209 -0.00175 0.02277 0.01832 1.90153 A6 2.13456 -0.00033 0.00093 -0.00980 -0.00872 2.12584 A7 2.26236 -0.00159 0.00093 -0.00764 -0.00657 2.25579 A8 1.82288 0.00002 0.00249 -0.00593 -0.00448 1.81840 A9 1.91911 -0.00283 0.00688 -0.01858 -0.00961 1.90950 A10 1.85385 0.00665 -0.00889 0.06929 0.06035 1.91421 A11 1.97111 0.00097 0.00579 0.01980 0.02556 1.99667 A12 1.92655 -0.00237 0.00001 -0.02030 -0.01949 1.90706 A13 1.96155 -0.00194 -0.00746 -0.03846 -0.04649 1.91506 A14 1.81117 0.00367 0.00235 0.01598 0.01838 1.82955 A15 1.96316 -0.00389 0.00713 -0.02859 -0.01996 1.94320 A16 1.89646 0.00190 -0.01186 0.02310 0.01120 1.90766 A17 1.98016 -0.00062 0.00773 -0.00154 0.00727 1.98743 A18 1.92712 -0.00235 -0.00018 -0.01832 -0.01797 1.90915 A19 1.88429 0.00134 -0.00751 0.00990 0.00133 1.88561 A20 1.99297 0.00323 0.00366 0.00412 0.00787 2.00084 A21 2.15341 -0.00632 0.00072 -0.03973 -0.04092 2.11250 A22 2.11859 0.00403 -0.00489 0.05164 0.04527 2.16386 A23 1.85610 -0.00209 -0.01151 0.02983 0.01760 1.87370 A24 1.81458 0.00454 -0.00635 0.08825 0.08269 1.89727 A25 1.91248 0.00262 -0.00634 -0.01553 -0.02223 1.89025 A26 2.03998 -0.00295 0.00536 -0.05871 -0.05390 1.98607 A27 1.86374 0.00061 0.01205 -0.01669 -0.00308 1.86066 A28 1.97114 -0.00229 0.00095 -0.02014 -0.01891 1.95223 A29 1.85185 -0.00156 -0.01106 0.04521 0.03355 1.88540 A30 1.84328 0.00379 -0.00378 0.05569 0.05310 1.89638 A31 1.88398 0.00419 -0.00684 0.00809 0.00001 1.88399 A32 2.03794 -0.00268 0.00367 -0.05085 -0.04798 1.98996 A33 1.84993 0.00276 0.01078 0.00207 0.01408 1.86401 A34 1.98774 -0.00572 0.00226 -0.04919 -0.04703 1.94070 A35 2.01428 0.00021 0.00391 -0.01575 -0.01185 2.00243 A36 2.12342 0.00358 -0.00466 0.04540 0.03944 2.16286 A37 2.12856 -0.00292 0.00018 -0.01542 -0.01664 2.11192 A38 1.91961 0.00130 0.00206 -0.00924 -0.00743 1.91218 A39 1.88484 0.00073 -0.00036 -0.00845 -0.00901 1.87583 A40 1.91185 -0.00290 0.00005 0.01544 0.01529 1.92715 A41 1.92547 -0.00326 -0.00126 -0.02865 -0.03012 1.89535 A42 1.92692 0.00415 0.00103 0.01506 0.01576 1.94269 A43 1.89446 -0.00014 -0.00167 0.01587 0.01469 1.90915 A44 1.92762 -0.00157 0.00157 -0.01447 -0.01225 1.91536 A45 1.94810 -0.00168 -0.00024 -0.02246 -0.02273 1.92537 A46 1.86346 0.00100 0.00152 0.00246 0.00382 1.86728 A47 1.91410 0.00490 -0.00088 0.03983 0.03821 1.95231 A48 1.90637 -0.00075 -0.00161 0.01470 0.01339 1.91976 A49 1.90309 -0.00205 -0.00040 -0.02076 -0.02151 1.88158 D1 -0.33851 0.00773 0.00710 0.14261 0.14866 -0.18985 D2 3.03508 -0.00218 -0.00338 -0.05770 -0.06521 2.96986 D3 0.21421 -0.00549 -0.00492 -0.09951 -0.10511 0.10910 D4 2.36133 -0.00604 0.01235 -0.10700 -0.09568 2.26565 D5 -1.83668 -0.00552 -0.00075 -0.09704 -0.09909 -1.93577 D6 3.09926 0.00608 0.00643 0.12615 0.13168 -3.05224 D7 -1.03681 0.00554 0.02369 0.11866 0.14111 -0.89570 D8 1.04837 0.00606 0.01059 0.12862 0.13770 1.18607 D9 0.31399 -0.00538 -0.00608 -0.11758 -0.12350 0.19048 D10 -2.90407 -0.00341 -0.00451 -0.05120 -0.05467 -2.95874 D11 -0.15524 0.00057 0.00213 0.04451 0.04723 -0.10802 D12 -2.27483 0.00089 -0.01139 0.03421 0.02459 -2.25024 D13 1.88174 0.00079 -0.00059 0.04902 0.04987 1.93161 D14 3.07028 -0.00169 0.00042 -0.02839 -0.02833 3.04195 D15 0.95068 -0.00137 -0.01310 -0.03868 -0.05096 0.89972 D16 -1.17592 -0.00147 -0.00230 -0.02387 -0.02569 -1.20161 D17 -0.03416 0.00268 0.00162 0.03160 0.03327 -0.00089 D18 -2.17006 0.00534 -0.01549 0.05689 0.04126 -2.12879 D19 1.99527 0.00577 -0.01091 0.05861 0.04769 2.04296 D20 2.05068 -0.00021 0.01616 0.01596 0.03248 2.08316 D21 -0.08522 0.00245 -0.00094 0.04125 0.04047 -0.04475 D22 -2.20308 0.00288 0.00364 0.04296 0.04690 -2.15618 D23 -2.02016 -0.00396 0.01060 -0.03638 -0.02532 -2.04547 D24 2.12713 -0.00129 -0.00650 -0.01109 -0.01732 2.10981 D25 0.00927 -0.00086 -0.00193 -0.00937 -0.01089 -0.00162 D26 -2.92720 -0.00271 0.00080 -0.01313 -0.01190 -2.93910 D27 1.18190 -0.00079 0.00328 -0.00812 -0.00492 1.17698 D28 -0.95041 0.00161 0.00570 0.01445 0.02093 -0.92949 D29 -0.96099 -0.00032 -0.00075 0.00673 0.00498 -0.95601 D30 -3.13508 0.00160 0.00172 0.01174 0.01196 -3.12312 D31 1.01579 0.00400 0.00415 0.03431 0.03781 1.05360 D32 1.25667 -0.00242 0.00120 -0.01296 -0.01054 1.24613 D33 -0.91741 -0.00050 0.00368 -0.00795 -0.00356 -0.92097 D34 -3.04973 0.00190 0.00610 0.01462 0.02229 -3.02744 D35 2.93263 0.00494 0.00046 0.01761 0.01830 2.95093 D36 -1.18717 0.00287 -0.00068 0.01064 0.01056 -1.17661 D37 0.92429 0.00405 -0.00524 0.02894 0.02373 0.94802 D38 0.95706 0.00077 0.00381 -0.00444 -0.00010 0.95697 D39 3.12045 -0.00131 0.00268 -0.01142 -0.00784 3.11261 D40 -1.05127 -0.00012 -0.00188 0.00688 0.00533 -1.04594 D41 -1.21675 0.00217 -0.00064 0.00270 0.00155 -1.21520 D42 0.94664 0.00010 -0.00178 -0.00427 -0.00619 0.94045 D43 3.05810 0.00128 -0.00633 0.01403 0.00698 3.06508 D44 -1.01312 -0.00286 -0.00675 0.00802 0.00172 -1.01140 D45 -3.02920 -0.00542 0.00643 -0.09049 -0.08240 -3.11159 D46 1.02802 -0.00057 -0.01511 -0.00336 -0.01685 1.01117 D47 1.92669 0.00286 -0.01000 0.10242 0.09066 2.01735 D48 -0.08939 0.00030 0.00318 0.00390 0.00655 -0.08284 D49 -2.31536 0.00515 -0.01836 0.09104 0.07210 -2.24326 D50 0.00980 -0.00061 0.00030 -0.00432 -0.00382 0.00598 D51 2.95833 0.00398 -0.00256 0.07374 0.07278 3.03112 D52 -2.93448 -0.00488 0.00270 -0.08504 -0.08452 -3.01900 D53 0.01405 -0.00029 -0.00016 -0.00698 -0.00792 0.00613 D54 -1.10959 -0.00199 0.00213 -0.00281 -0.00051 -1.11010 D55 3.07149 0.00076 0.00267 0.04268 0.04529 3.11678 D56 1.01127 0.00212 0.00483 0.01992 0.02431 1.03558 D57 -3.11303 -0.00116 0.01327 -0.02119 -0.00851 -3.12155 D58 1.06804 0.00159 0.01381 0.02431 0.03729 1.10533 D59 -0.99217 0.00295 0.01597 0.00155 0.01630 -0.97587 D60 0.90424 0.00394 -0.00874 0.08456 0.07615 0.98040 D61 -1.19786 0.00669 -0.00821 0.13006 0.12196 -1.07591 D62 3.02511 0.00805 -0.00604 0.10730 0.10097 3.12607 D63 1.00082 0.00366 0.00507 0.00994 0.01472 1.01554 D64 -1.94709 -0.00173 0.00860 -0.07575 -0.06624 -2.01333 D65 3.04887 0.00577 -0.00536 0.08296 0.07642 3.12529 D66 0.10096 0.00038 -0.00183 -0.00273 -0.00454 0.09642 D67 -0.99938 -0.00162 0.01403 -0.02038 -0.00779 -1.00717 D68 2.33590 -0.00701 0.01756 -0.10607 -0.08875 2.24715 D69 -1.04748 -0.00219 -0.00234 -0.03125 -0.03310 -1.08058 D70 1.08679 0.00180 -0.00253 -0.00603 -0.00859 1.07819 D71 -3.11822 -0.00102 -0.00220 -0.04242 -0.04465 3.12031 D72 0.93059 -0.00077 -0.01378 0.02512 0.01248 0.94307 D73 3.06486 0.00322 -0.01396 0.05033 0.03699 3.10184 D74 -1.14015 0.00040 -0.01364 0.01394 0.00093 -1.13922 D75 -3.08821 -0.00630 0.00540 -0.07683 -0.07088 3.12409 D76 -0.95394 -0.00231 0.00521 -0.05161 -0.04638 -1.00032 D77 1.12424 -0.00513 0.00554 -0.08800 -0.08244 1.04180 D78 0.03223 -0.00070 -0.00153 -0.00916 -0.01074 0.02149 D79 -2.12188 -0.00086 -0.00168 0.00177 0.00044 -2.12143 D80 2.07663 -0.00085 0.00025 -0.00581 -0.00535 2.07129 D81 2.14868 0.00169 0.00178 -0.00096 0.00059 2.14928 D82 -0.00542 0.00153 0.00163 0.00997 0.01178 0.00636 D83 -2.09010 0.00154 0.00357 0.00239 0.00598 -2.08411 D84 -2.02198 0.00014 -0.00019 -0.01688 -0.01742 -2.03940 D85 2.10710 -0.00002 -0.00034 -0.00595 -0.00623 2.10087 D86 0.02242 -0.00001 0.00160 -0.01353 -0.01202 0.01040 Item Value Threshold Converged? Maximum Force 0.015374 0.000450 NO RMS Force 0.004295 0.000300 NO Maximum Displacement 0.288661 0.001800 NO RMS Displacement 0.058561 0.001200 NO Predicted change in Energy=-1.616524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344801 1.591953 -2.378349 2 8 0 -2.100208 0.445941 -2.567063 3 6 0 -1.367486 -0.712743 -2.369889 4 6 0 -0.027888 -0.350060 -1.743140 5 6 0 -0.013418 1.190849 -1.748153 6 1 0 0.766612 -0.804010 -2.309736 7 1 0 0.819073 1.617741 -2.284617 8 8 0 -1.794213 -1.779401 -2.663179 9 8 0 -1.742495 2.666461 -2.664120 10 6 0 1.250925 1.083405 0.451326 11 6 0 0.041893 1.733895 -0.220220 12 6 0 0.019257 -0.874220 -0.230022 13 6 0 1.237102 -0.247894 0.449913 14 1 0 2.079194 1.673196 0.788440 15 1 0 0.081291 2.814519 -0.237408 16 1 0 0.027612 -1.953889 -0.238633 17 1 0 2.051817 -0.854863 0.791187 18 6 0 -1.192729 1.222382 0.514917 19 1 0 -2.085636 1.641330 0.061008 20 1 0 -1.129652 1.570304 1.536621 21 6 0 -1.227562 -0.331656 0.500246 22 1 0 -2.135651 -0.712880 0.032971 23 1 0 -1.191510 -0.712397 1.513345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385495 0.000000 3 C 2.304824 1.385030 0.000000 4 C 2.430878 2.367904 1.522785 0.000000 5 C 1.526635 2.362243 2.417379 1.540985 0.000000 6 H 3.194278 3.138032 2.136895 1.076258 2.214336 7 H 2.166057 3.158337 3.196790 2.209702 1.078457 8 O 3.413082 2.248337 1.185696 2.451405 3.582023 9 O 1.180844 2.251242 3.412657 3.589913 2.450741 10 C 3.873432 4.554900 4.247526 2.916482 2.539255 11 C 2.569161 3.428570 3.548727 2.582058 1.622510 12 C 3.543723 3.420045 2.555026 1.602027 2.563259 13 C 4.248568 4.552053 3.866684 2.533796 2.909515 14 H 4.664643 5.498449 5.248557 3.865522 3.323550 15 H 2.848163 3.974467 4.368982 3.506239 2.219825 16 H 4.362901 3.963380 2.833548 2.199747 3.488512 17 H 5.250703 5.496293 4.658780 3.317049 3.859842 18 C 2.920736 3.305295 3.478126 2.988018 2.552109 19 H 2.549851 2.887200 3.459286 3.384510 2.787487 20 H 3.920938 4.364217 4.530971 3.957084 3.489944 21 C 3.464149 3.282461 2.898704 2.544079 2.974470 22 H 3.428143 2.846804 2.522660 2.780084 3.361615 23 H 4.525352 4.337880 3.887219 3.477067 3.955707 6 7 8 9 10 6 H 0.000000 7 H 2.422449 0.000000 8 O 2.762993 4.302691 0.000000 9 O 4.297135 2.793826 4.446163 0.000000 10 C 3.379402 2.820885 5.212357 4.601372 0.000000 11 C 3.366342 2.208899 4.656456 3.166444 1.528355 12 C 2.211036 3.327301 3.166746 4.643815 2.411128 13 C 2.854171 3.336615 4.607139 5.202756 1.331372 14 H 4.178291 3.321845 6.231964 5.245193 1.071227 15 H 4.225867 2.483478 5.523222 3.039251 2.199807 16 H 2.481494 4.191539 3.037748 5.510345 3.346296 17 H 3.357092 4.134489 5.251606 6.223799 2.124575 18 C 3.990482 3.470021 4.412798 3.534668 2.448429 19 H 4.442458 3.733610 4.382639 2.931716 3.405329 20 H 4.901801 4.289713 5.412993 4.384445 2.661218 21 C 3.477909 3.967912 3.524815 4.389427 2.854415 22 H 3.730912 4.419660 2.919464 4.341522 3.856236 23 H 4.296345 4.888404 4.352597 5.401062 3.212207 11 12 13 14 15 11 C 0.000000 12 C 2.608231 0.000000 13 C 2.409376 1.528968 0.000000 14 H 2.274131 3.430733 2.124690 0.000000 15 H 1.081478 3.689267 3.344650 2.519245 0.000000 16 H 3.687858 1.079736 2.201677 4.291808 4.768710 17 H 3.429928 2.274762 1.071746 2.528208 4.290145 18 C 1.525242 2.533690 2.840778 3.314141 2.173481 19 H 2.148031 3.292911 3.842005 4.227999 2.482135 20 H 2.117964 3.227494 3.176209 3.296521 2.482264 21 C 2.529247 1.543446 2.466601 3.877772 3.486495 22 H 3.285195 2.176884 3.430089 4.901939 4.174982 23 H 3.242048 2.128725 2.691617 4.112668 4.138151 16 17 18 19 20 16 H 0.000000 17 H 2.523053 0.000000 18 C 3.485079 3.862428 0.000000 19 H 4.181053 4.886988 1.085741 0.000000 20 H 4.112265 4.069256 1.081160 1.759655 0.000000 21 C 2.180148 3.333575 1.554498 2.195881 2.168204 22 H 2.508700 4.257926 2.206040 2.354908 2.913062 23 H 2.469208 3.325804 2.177207 2.906678 2.283658 21 22 23 21 C 0.000000 22 H 1.090093 0.000000 23 H 1.082881 1.755822 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430776 -1.161612 -0.186676 2 8 0 2.031482 -0.012693 0.301928 3 6 0 1.440628 1.143183 -0.180925 4 6 0 0.142242 0.776944 -0.887280 5 6 0 0.135548 -0.764025 -0.890183 6 1 0 0.129573 1.223471 -1.866455 7 1 0 0.074868 -1.198344 -1.875452 8 8 0 1.931058 2.210417 -0.018558 9 8 0 1.894947 -2.235591 -0.026968 10 6 0 -2.385546 -0.650882 -0.608945 11 6 0 -1.129727 -1.298730 -0.026639 12 6 0 -1.104754 1.309372 -0.034042 13 6 0 -2.374352 0.680443 -0.608770 14 1 0 -3.148216 -1.243145 -1.072720 15 1 0 -1.140705 -2.379627 -0.060345 16 1 0 -1.101233 2.388916 -0.054090 17 1 0 -3.130668 1.284999 -1.068267 18 6 0 -0.991163 -0.776540 1.399713 19 1 0 -0.097514 -1.193301 1.854173 20 1 0 -1.852648 -1.119023 1.956000 21 6 0 -0.956535 0.777553 1.407286 22 1 0 -0.041998 1.160945 1.859986 23 1 0 -1.794065 1.163806 1.974721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2802613 0.9162771 0.6799624 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 835.2878868697 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.006889 0.013202 -0.005928 Ang= 1.84 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.712085980 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013822621 -0.015283376 0.006397952 2 8 0.001652910 0.000882351 -0.002790464 3 6 0.005583372 0.005067806 0.002465366 4 6 -0.004140692 0.002558671 0.018709331 5 6 0.000791693 0.003189212 0.024468539 6 1 0.002258113 0.000486745 -0.000914392 7 1 -0.001930298 0.000161095 -0.002596848 8 8 -0.002748723 -0.006973314 0.000257531 9 8 -0.006672377 0.014455113 -0.002474191 10 6 -0.001127519 -0.011253756 -0.015980040 11 6 0.011506919 -0.011008095 -0.019172651 12 6 0.002880704 0.008878569 -0.011667555 13 6 -0.001301408 0.010685558 -0.015232401 14 1 -0.001817761 0.000253160 0.004221414 15 1 0.000854856 -0.001836387 0.000387453 16 1 0.001736864 0.000330819 0.001173585 17 1 -0.002128979 -0.000142385 0.003686745 18 6 -0.011439376 0.001429691 0.002172500 19 1 -0.000497213 -0.001627587 0.003838831 20 1 -0.003829627 0.001389088 0.000100722 21 6 -0.003751638 -0.005432536 0.000256989 22 1 0.003477052 0.003012817 0.003174519 23 1 -0.003179491 0.000776740 -0.000482936 ------------------------------------------------------------------- Cartesian Forces: Max 0.024468539 RMS 0.007359282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024964711 RMS 0.003910790 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -8.40D-03 DEPred=-1.62D-02 R= 5.19D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-01 DXNew= 5.0454D+00 1.7844D+00 Trust test= 5.19D-01 RLast= 5.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.01015 0.01182 0.01466 0.01681 Eigenvalues --- 0.02045 0.02095 0.02344 0.03020 0.03327 Eigenvalues --- 0.03512 0.03974 0.04327 0.04679 0.04964 Eigenvalues --- 0.05194 0.05412 0.05494 0.05769 0.06116 Eigenvalues --- 0.06343 0.07628 0.07774 0.07985 0.08074 Eigenvalues --- 0.08583 0.09273 0.10757 0.11076 0.11199 Eigenvalues --- 0.15483 0.15752 0.16167 0.16635 0.19409 Eigenvalues --- 0.20473 0.21199 0.24019 0.25035 0.25620 Eigenvalues --- 0.27469 0.29025 0.30471 0.31888 0.34724 Eigenvalues --- 0.35296 0.35338 0.35742 0.36553 0.36683 Eigenvalues --- 0.36846 0.36877 0.37179 0.37839 0.38459 Eigenvalues --- 0.41075 0.45933 0.49476 0.49816 0.53384 Eigenvalues --- 0.65477 1.12176 1.16277 RFO step: Lambda=-7.09113897D-03 EMin= 5.38696346D-03 Quartic linear search produced a step of -0.22296. Iteration 1 RMS(Cart)= 0.02072009 RMS(Int)= 0.00044418 Iteration 2 RMS(Cart)= 0.00036640 RMS(Int)= 0.00030874 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00030874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61821 -0.00012 -0.00297 0.00232 -0.00083 2.61737 R2 2.88492 -0.00737 -0.00201 -0.01075 -0.01298 2.87194 R3 2.23147 0.01600 0.00089 0.01137 0.01226 2.24373 R4 2.61733 -0.00025 -0.00147 0.00259 0.00119 2.61851 R5 2.87765 -0.00419 -0.00124 -0.00792 -0.00891 2.86874 R6 2.24064 0.00720 0.00077 0.00425 0.00502 2.24566 R7 2.91204 -0.00489 0.00469 0.00497 0.00935 2.92139 R8 2.03383 0.00194 0.00305 0.00045 0.00350 2.03733 R9 3.02739 -0.02003 -0.02768 -0.04875 -0.07656 2.95083 R10 2.03799 -0.00013 0.00058 -0.00170 -0.00112 2.03687 R11 3.06610 -0.02496 -0.03581 -0.05740 -0.09332 2.97278 R12 2.88817 -0.00856 0.00651 -0.00824 -0.00161 2.88656 R13 2.51593 -0.01374 -0.00061 -0.04139 -0.04175 2.47418 R14 2.02433 0.00006 0.00089 -0.00142 -0.00052 2.02380 R15 2.04370 -0.00181 -0.00105 -0.00129 -0.00234 2.04136 R16 2.88229 0.01323 0.01021 0.03394 0.04419 2.92648 R17 2.88933 -0.00928 0.00485 -0.00780 -0.00287 2.88646 R18 2.04041 -0.00033 -0.00204 0.00279 0.00075 2.04115 R19 2.91669 0.00492 0.01780 -0.00392 0.01391 2.93060 R20 2.02531 -0.00036 0.00154 -0.00339 -0.00185 2.02346 R21 2.05175 -0.00182 -0.00538 -0.00329 -0.00867 2.04308 R22 2.04310 0.00032 -0.00120 0.00227 0.00107 2.04417 R23 2.93757 -0.00117 -0.00152 0.00575 0.00436 2.94193 R24 2.05998 -0.00531 -0.00409 -0.00686 -0.01095 2.04903 R25 2.04635 -0.00083 -0.00285 0.00160 -0.00125 2.04510 A1 1.89062 0.00019 -0.00089 0.00131 0.00172 1.89234 A2 2.13658 -0.00085 -0.00499 -0.00430 -0.00756 2.12902 A3 2.25582 0.00065 -0.00042 0.00326 0.00462 2.26044 A4 1.96508 -0.00063 -0.00058 0.00381 0.00334 1.96842 A5 1.90153 -0.00181 -0.00408 0.00245 -0.00114 1.90039 A6 2.12584 0.00174 0.00194 -0.00049 0.00137 2.12721 A7 2.25579 0.00007 0.00146 -0.00200 -0.00062 2.25517 A8 1.81840 0.00165 0.00100 -0.00078 0.00047 1.81887 A9 1.90950 0.00003 0.00214 -0.01300 -0.01117 1.89834 A10 1.91421 -0.00123 -0.01346 0.01559 0.00208 1.91629 A11 1.99667 -0.00124 -0.00570 -0.00580 -0.01153 1.98514 A12 1.90706 0.00094 0.00434 0.00223 0.00643 1.91350 A13 1.91506 -0.00013 0.01036 0.00261 0.01309 1.92815 A14 1.82955 0.00070 -0.00410 0.00413 -0.00001 1.82954 A15 1.94320 -0.00101 0.00445 -0.02841 -0.02406 1.91914 A16 1.90766 -0.00094 -0.00250 0.00963 0.00718 1.91484 A17 1.98743 -0.00036 -0.00162 -0.00322 -0.00515 1.98228 A18 1.90915 0.00105 0.00401 -0.00170 0.00227 1.91142 A19 1.88561 0.00052 -0.00030 0.01957 0.01942 1.90503 A20 2.00084 0.00125 -0.00175 0.00915 0.00719 2.00804 A21 2.11250 -0.00041 0.00912 -0.01542 -0.00714 2.10536 A22 2.16386 -0.00058 -0.01009 0.01618 0.00525 2.16911 A23 1.87370 -0.00558 -0.00392 -0.01677 -0.02054 1.85316 A24 1.89727 0.00046 -0.01844 0.04033 0.02165 1.91892 A25 1.89025 0.00285 0.00496 -0.00177 0.00314 1.89339 A26 1.98607 0.00037 0.01202 -0.02196 -0.00949 1.97658 A27 1.86066 0.00455 0.00069 0.01837 0.01911 1.87977 A28 1.95223 -0.00262 0.00422 -0.01836 -0.01389 1.93833 A29 1.88540 -0.00658 -0.00748 -0.01937 -0.02677 1.85862 A30 1.89638 0.00201 -0.01184 0.04178 0.02961 1.92599 A31 1.88399 0.00233 0.00000 0.00603 0.00627 1.89026 A32 1.98996 -0.00019 0.01070 -0.02580 -0.01454 1.97542 A33 1.86401 0.00506 -0.00314 0.02241 0.01939 1.88340 A34 1.94070 -0.00263 0.01049 -0.02430 -0.01376 1.92694 A35 2.00243 0.00146 0.00264 -0.00178 0.00080 2.00323 A36 2.16286 -0.00057 -0.00879 0.01615 0.00670 2.16956 A37 2.11192 -0.00063 0.00371 -0.00563 -0.00259 2.10934 A38 1.91218 0.00343 0.00166 0.00750 0.00910 1.92128 A39 1.87583 0.00278 0.00201 0.01371 0.01580 1.89163 A40 1.92715 -0.00551 -0.00341 -0.01284 -0.01616 1.91099 A41 1.89535 -0.00260 0.00672 -0.02034 -0.01363 1.88172 A42 1.94269 0.00133 -0.00351 -0.00008 -0.00360 1.93908 A43 1.90915 0.00066 -0.00328 0.01242 0.00922 1.91837 A44 1.91536 -0.00153 0.00273 -0.00353 -0.00085 1.91451 A45 1.92537 0.00133 0.00507 -0.01136 -0.00634 1.91903 A46 1.86728 0.00209 -0.00085 0.02110 0.02020 1.88748 A47 1.95231 -0.00012 -0.00852 0.00049 -0.00808 1.94423 A48 1.91976 -0.00067 -0.00299 0.00375 0.00071 1.92047 A49 1.88158 -0.00099 0.00480 -0.00953 -0.00461 1.87697 D1 -0.18985 0.00042 -0.03314 0.05659 0.02370 -0.16615 D2 2.96986 0.00059 0.01454 0.04193 0.05714 3.02701 D3 0.10910 -0.00007 0.02343 -0.04002 -0.01643 0.09267 D4 2.26565 -0.00063 0.02133 -0.05767 -0.03613 2.22952 D5 -1.93577 -0.00122 0.02209 -0.04483 -0.02252 -1.95828 D6 -3.05224 -0.00027 -0.02936 -0.02415 -0.05337 -3.10561 D7 -0.89570 -0.00083 -0.03146 -0.04180 -0.07307 -0.96877 D8 1.18607 -0.00142 -0.03070 -0.02895 -0.05946 1.12661 D9 0.19048 -0.00078 0.02754 -0.04881 -0.02126 0.16922 D10 -2.95874 -0.00067 0.01219 -0.05374 -0.04172 -3.00046 D11 -0.10802 0.00044 -0.01053 0.02021 0.00955 -0.09847 D12 -2.25024 0.00093 -0.00548 0.03439 0.02864 -2.22161 D13 1.93161 0.00183 -0.01112 0.02963 0.01824 1.94985 D14 3.04195 0.00031 0.00632 0.02561 0.03196 3.07391 D15 0.89972 0.00080 0.01136 0.03979 0.05105 0.95077 D16 -1.20161 0.00170 0.00573 0.03502 0.04065 -1.16096 D17 -0.00089 -0.00017 -0.00742 0.01163 0.00416 0.00327 D18 -2.12879 0.00080 -0.00920 0.04595 0.03679 -2.09200 D19 2.04296 -0.00040 -0.01063 0.02421 0.01361 2.05657 D20 2.08316 0.00028 -0.00724 -0.00800 -0.01532 2.06784 D21 -0.04475 0.00126 -0.00902 0.02632 0.01731 -0.02744 D22 -2.15618 0.00006 -0.01046 0.00458 -0.00587 -2.16205 D23 -2.04547 -0.00005 0.00564 -0.00701 -0.00150 -2.04698 D24 2.10981 0.00093 0.00386 0.02731 0.03112 2.14093 D25 -0.00162 -0.00027 0.00243 0.00556 0.00794 0.00632 D26 -2.93910 -0.00314 0.00265 -0.02153 -0.01907 -2.95818 D27 1.17698 -0.00003 0.00110 -0.00374 -0.00239 1.17459 D28 -0.92949 0.00061 -0.00467 -0.00214 -0.00702 -0.93651 D29 -0.95601 -0.00132 -0.00111 -0.01286 -0.01386 -0.96987 D30 -3.12312 0.00179 -0.00267 0.00493 0.00282 -3.12030 D31 1.05360 0.00242 -0.00843 0.00653 -0.00181 1.05179 D32 1.24613 -0.00233 0.00235 -0.01685 -0.01479 1.23135 D33 -0.92097 0.00079 0.00079 0.00094 0.00189 -0.91908 D34 -3.02744 0.00142 -0.00497 0.00254 -0.00274 -3.03017 D35 2.95093 0.00291 -0.00408 0.01056 0.00658 2.95751 D36 -1.17661 0.00021 -0.00235 -0.00222 -0.00482 -1.18144 D37 0.94802 -0.00097 -0.00529 -0.00143 -0.00670 0.94131 D38 0.95697 0.00201 0.00002 0.00132 0.00141 0.95837 D39 3.11261 -0.00068 0.00175 -0.01146 -0.01000 3.10261 D40 -1.04594 -0.00187 -0.00119 -0.01067 -0.01188 -1.05782 D41 -1.21520 0.00145 -0.00035 -0.00633 -0.00652 -1.22172 D42 0.94045 -0.00125 0.00138 -0.01912 -0.01793 0.92252 D43 3.06508 -0.00244 -0.00156 -0.01832 -0.01981 3.04527 D44 -1.01140 -0.00282 -0.00038 -0.01196 -0.01239 -1.02379 D45 -3.11159 0.00024 0.01837 -0.03739 -0.01962 -3.13122 D46 1.01117 0.00002 0.00376 -0.01306 -0.00955 1.00162 D47 2.01735 -0.00043 -0.02021 0.08226 0.06235 2.07970 D48 -0.08284 0.00263 -0.00146 0.05683 0.05512 -0.02772 D49 -2.24326 0.00240 -0.01607 0.08116 0.06519 -2.17807 D50 0.00598 -0.00040 0.00085 0.00089 0.00168 0.00766 D51 3.03112 0.00203 -0.01623 0.08529 0.06902 3.10014 D52 -3.01900 -0.00288 0.01884 -0.09414 -0.07525 -3.09426 D53 0.00613 -0.00046 0.00177 -0.00975 -0.00791 -0.00178 D54 -1.11010 -0.00013 0.00011 0.01452 0.01476 -1.09534 D55 3.11678 -0.00048 -0.01010 0.02691 0.01693 3.13371 D56 1.03558 0.00019 -0.00542 0.01093 0.00560 1.04118 D57 -3.12155 0.00265 0.00190 0.02553 0.02738 -3.09417 D58 1.10533 0.00230 -0.00831 0.03793 0.02954 1.13488 D59 -0.97587 0.00297 -0.00363 0.02195 0.01822 -0.95765 D60 0.98040 0.00070 -0.01698 0.05211 0.03507 1.01546 D61 -1.07591 0.00035 -0.02719 0.06451 0.03723 -1.03868 D62 3.12607 0.00102 -0.02251 0.04853 0.02591 -3.13121 D63 1.01554 0.00184 -0.00328 0.00928 0.00596 1.02149 D64 -2.01333 -0.00051 0.01477 -0.07400 -0.05951 -2.07284 D65 3.12529 -0.00042 -0.01704 0.03190 0.01542 3.14071 D66 0.09642 -0.00277 0.00101 -0.05138 -0.05005 0.04637 D67 -1.00717 -0.00019 0.00174 0.00045 0.00239 -1.00478 D68 2.24715 -0.00254 0.01979 -0.08283 -0.06308 2.18407 D69 -1.08058 0.00158 0.00738 0.00434 0.01166 -1.06892 D70 1.07819 0.00128 0.00192 -0.00517 -0.00332 1.07487 D71 3.12031 0.00201 0.00996 -0.01050 -0.00069 3.11963 D72 0.94307 -0.00234 -0.00278 -0.00382 -0.00649 0.93658 D73 3.10184 -0.00264 -0.00825 -0.01332 -0.02148 3.08036 D74 -1.13922 -0.00192 -0.00021 -0.01866 -0.01884 -1.15807 D75 3.12409 -0.00079 0.01580 -0.03625 -0.02033 3.10376 D76 -1.00032 -0.00109 0.01034 -0.04575 -0.03532 -1.03564 D77 1.04180 -0.00037 0.01838 -0.05109 -0.03268 1.00912 D78 0.02149 -0.00040 0.00239 -0.00775 -0.00532 0.01617 D79 -2.12143 -0.00093 -0.00010 0.00892 0.00880 -2.11264 D80 2.07129 0.00084 0.00119 0.01807 0.01929 2.09058 D81 2.14928 0.00106 -0.00013 -0.00715 -0.00724 2.14203 D82 0.00636 0.00053 -0.00263 0.00952 0.00687 0.01323 D83 -2.08411 0.00230 -0.00133 0.01867 0.01737 -2.06675 D84 -2.03940 -0.00091 0.00388 -0.02442 -0.02049 -2.05989 D85 2.10087 -0.00144 0.00139 -0.00775 -0.00638 2.09449 D86 0.01040 0.00033 0.00268 0.00140 0.00412 0.01451 Item Value Threshold Converged? Maximum Force 0.024965 0.000450 NO RMS Force 0.003911 0.000300 NO Maximum Displacement 0.106557 0.001800 NO RMS Displacement 0.020734 0.001200 NO Predicted change in Energy=-4.765154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329831 1.593347 -2.359221 2 8 0 -2.075600 0.445899 -2.572686 3 6 0 -1.349506 -0.714109 -2.355393 4 6 0 -0.021532 -0.350069 -1.716254 5 6 0 -0.008417 1.195797 -1.722425 6 1 0 0.774125 -0.793179 -2.293234 7 1 0 0.810994 1.617746 -2.281283 8 8 0 -1.784085 -1.786531 -2.626005 9 8 0 -1.753739 2.674224 -2.607732 10 6 0 1.266748 1.066300 0.399895 11 6 0 0.048518 1.726783 -0.242716 12 6 0 0.016776 -0.869259 -0.244081 13 6 0 1.249603 -0.242857 0.404658 14 1 0 2.074715 1.660353 0.775694 15 1 0 0.097516 2.805909 -0.240065 16 1 0 0.029566 -1.949176 -0.226831 17 1 0 2.042056 -0.855423 0.783243 18 6 0 -1.209803 1.225049 0.507703 19 1 0 -2.101200 1.633239 0.051982 20 1 0 -1.165012 1.584348 1.527031 21 6 0 -1.236175 -0.331477 0.494777 22 1 0 -2.135526 -0.707932 0.020275 23 1 0 -1.218665 -0.711016 1.508111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385055 0.000000 3 C 2.307543 1.385657 0.000000 4 C 2.429387 2.363522 1.518070 0.000000 5 C 1.519766 2.357655 2.418038 1.545935 0.000000 6 H 3.182215 3.119990 2.126011 1.078111 2.212289 7 H 2.142382 3.128988 3.179748 2.210126 1.077867 8 O 3.420687 2.252014 1.188352 2.449012 3.586605 9 O 1.187329 2.251723 3.421678 3.597447 2.452685 10 C 3.825274 4.515797 4.195980 2.853743 2.479326 11 C 2.529278 3.403132 3.517930 2.547457 1.573127 12 C 3.514483 3.395596 2.519610 1.561511 2.539802 13 C 4.202874 4.516186 3.820383 2.474984 2.859514 14 H 4.628512 5.469156 5.212204 3.826991 3.285704 15 H 2.828153 3.966510 4.354194 3.486187 2.191135 16 H 4.352530 3.958679 2.820993 2.185894 3.482686 17 H 5.219308 5.469075 4.623169 3.280436 3.832795 18 C 2.892974 3.293247 3.460804 2.973040 2.533309 19 H 2.531897 2.880854 3.445365 3.374195 2.778420 20 H 3.889756 4.351198 4.515547 3.945683 3.470973 21 C 3.443693 3.273877 2.877971 2.522768 2.959044 22 H 3.406909 2.838726 2.502332 2.759088 3.344515 23 H 4.503188 4.327319 3.865720 3.458314 3.941700 6 7 8 9 10 6 H 0.000000 7 H 2.411237 0.000000 8 O 2.764403 4.294458 0.000000 9 O 4.302544 2.792950 4.460896 0.000000 10 C 3.309574 2.774981 5.157741 4.555719 0.000000 11 C 3.328864 2.179224 4.624054 3.120750 1.527504 12 C 2.185953 3.311520 3.123787 4.612791 2.392388 13 C 2.794200 3.296741 4.557533 5.157898 1.309278 14 H 4.138801 3.308159 6.192165 5.208893 1.070951 15 H 4.198420 2.467256 5.506690 3.008377 2.191550 16 H 2.482079 4.189790 3.011946 5.497699 3.319111 17 H 3.328097 4.125942 5.208578 6.193963 2.107386 18 C 3.981766 3.466450 4.384009 3.478780 2.483974 19 H 4.433400 3.731654 4.355113 2.877231 3.433007 20 H 4.899726 4.290568 5.384589 4.316329 2.729884 21 C 3.468065 3.961929 3.486641 4.350594 2.868345 22 H 3.718287 4.403173 2.879182 4.300135 3.855836 23 H 4.292806 4.888983 4.308984 5.355961 3.250273 11 12 13 14 15 11 C 0.000000 12 C 2.596236 0.000000 13 C 2.396075 1.527450 0.000000 14 H 2.268710 3.416723 2.107294 0.000000 15 H 1.080241 3.676056 3.322340 2.500676 0.000000 16 H 3.676042 1.080131 2.190615 4.268067 4.755588 17 H 3.419733 2.270979 1.070769 2.515999 4.270099 18 C 1.548625 2.540827 2.866015 3.324060 2.183428 19 H 2.171840 3.291804 3.856423 4.238250 2.508944 20 H 2.150569 3.248639 3.229360 3.326578 2.491750 21 C 2.535895 1.550808 2.488989 3.874054 3.487393 22 H 3.281318 2.174468 3.438479 4.889331 4.171490 23 H 3.257915 2.149775 2.743925 4.123855 4.142126 16 17 18 19 20 16 H 0.000000 17 H 2.503330 0.000000 18 C 3.485868 3.870255 0.000000 19 H 4.177511 4.888227 1.081152 0.000000 20 H 4.121753 4.097682 1.081727 1.747744 0.000000 21 C 2.177101 3.332347 1.556803 2.191905 2.177384 22 H 2.507861 4.249243 2.197945 2.341638 2.909770 23 H 2.470050 3.343440 2.179275 2.897363 2.296069 21 22 23 21 C 0.000000 22 H 1.084298 0.000000 23 H 1.082221 1.747655 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412920 -1.158113 -0.208562 2 8 0 2.030029 -0.008560 0.256284 3 6 0 1.418051 1.149391 -0.196129 4 6 0 0.109539 0.781650 -0.872219 5 6 0 0.109023 -0.764250 -0.882665 6 1 0 0.091590 1.222349 -1.855979 7 1 0 0.063677 -1.188670 -1.872417 8 8 0 1.893868 2.223009 -0.014133 9 8 0 1.868055 -2.237811 -0.016590 10 6 0 -2.353760 -0.638012 -0.626104 11 6 0 -1.106833 -1.295106 -0.037316 12 6 0 -1.090751 1.301016 -0.019061 13 6 0 -2.349323 0.671189 -0.612711 14 1 0 -3.138858 -1.234319 -1.044404 15 1 0 -1.136706 -2.374368 -0.072263 16 1 0 -1.113928 2.380895 -0.021527 17 1 0 -3.129222 1.281542 -1.019863 18 6 0 -0.950833 -0.789598 1.418144 19 1 0 -0.050133 -1.195306 1.857496 20 1 0 -1.791759 -1.148825 1.996013 21 6 0 -0.927103 0.766995 1.427676 22 1 0 -0.007851 1.145948 1.860192 23 1 0 -1.748003 1.146681 2.021952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2755129 0.9344925 0.6905371 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 838.8176561265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.79D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001750 -0.003959 -0.001265 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.717106515 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001680971 -0.005671418 0.005123692 2 8 0.001571637 -0.000387698 -0.004663048 3 6 0.000002079 0.002326722 0.001081106 4 6 -0.005164848 0.004031843 0.001518723 5 6 -0.001156546 -0.000510144 0.007422050 6 1 0.002288785 0.000743786 0.000360617 7 1 0.000707084 -0.000421414 -0.001600405 8 8 -0.000667245 -0.001943701 0.000247041 9 8 -0.000312544 0.003437526 -0.001147021 10 6 -0.003306896 0.016373141 -0.004803027 11 6 0.004595211 -0.006838605 -0.003201570 12 6 0.004104218 0.004285747 0.001249183 13 6 -0.004347413 -0.015170161 -0.006023604 14 1 -0.000483610 0.000333645 0.001800759 15 1 0.000737404 -0.000699914 -0.000568486 16 1 0.001300605 0.000380830 -0.001327152 17 1 -0.000610284 -0.000470917 0.001793060 18 6 0.000929671 -0.000679179 0.000630694 19 1 -0.001331253 0.000537552 0.000521572 20 1 -0.000754094 0.000694161 -0.000488668 21 6 0.000669529 -0.001171506 0.001289006 22 1 0.000396081 0.000893829 0.001358130 23 1 -0.000848542 -0.000074123 -0.000572653 ------------------------------------------------------------------- Cartesian Forces: Max 0.016373141 RMS 0.003706884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010450482 RMS 0.001528050 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -5.02D-03 DEPred=-4.77D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D+00 9.5497D-01 Trust test= 1.05D+00 RLast= 3.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00539 0.01014 0.01152 0.01487 0.01691 Eigenvalues --- 0.02075 0.02091 0.02295 0.02999 0.03299 Eigenvalues --- 0.03483 0.03958 0.04359 0.04647 0.04945 Eigenvalues --- 0.05227 0.05408 0.05487 0.05814 0.06142 Eigenvalues --- 0.06422 0.07629 0.07776 0.07944 0.07981 Eigenvalues --- 0.08552 0.09290 0.10725 0.11170 0.11232 Eigenvalues --- 0.15756 0.15926 0.16155 0.16270 0.19440 Eigenvalues --- 0.19694 0.21010 0.23270 0.25011 0.25418 Eigenvalues --- 0.27328 0.28549 0.30805 0.33486 0.35106 Eigenvalues --- 0.35300 0.35365 0.35728 0.36657 0.36682 Eigenvalues --- 0.36872 0.36877 0.37810 0.38035 0.38489 Eigenvalues --- 0.42588 0.45959 0.48394 0.49599 0.53318 Eigenvalues --- 0.63918 1.12018 1.14759 RFO step: Lambda=-2.14412533D-03 EMin= 5.38632320D-03 Quartic linear search produced a step of 0.13762. Iteration 1 RMS(Cart)= 0.01491402 RMS(Int)= 0.00048421 Iteration 2 RMS(Cart)= 0.00043996 RMS(Int)= 0.00019067 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00019067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61737 -0.00065 -0.00011 -0.00303 -0.00318 2.61420 R2 2.87194 -0.00229 -0.00179 -0.00435 -0.00606 2.86588 R3 2.24373 0.00348 0.00169 -0.00097 0.00072 2.24445 R4 2.61851 -0.00156 0.00016 -0.00366 -0.00359 2.61492 R5 2.86874 -0.00001 -0.00123 -0.00094 -0.00220 2.86653 R6 2.24566 0.00194 0.00069 0.00063 0.00132 2.24698 R7 2.92139 -0.00298 0.00129 -0.00970 -0.00838 2.91301 R8 2.03733 0.00119 0.00048 0.00377 0.00425 2.04159 R9 2.95083 -0.00232 -0.01054 -0.02267 -0.03322 2.91761 R10 2.03687 0.00120 -0.00015 0.00370 0.00354 2.04042 R11 2.97278 -0.00557 -0.01284 -0.03995 -0.05281 2.91997 R12 2.88656 -0.00745 -0.00022 -0.00820 -0.00837 2.87820 R13 2.47418 0.01045 -0.00575 0.03995 0.03433 2.50851 R14 2.02380 0.00045 -0.00007 0.00147 0.00139 2.02520 R15 2.04136 -0.00067 -0.00032 -0.00192 -0.00224 2.03912 R16 2.92648 0.00111 0.00608 0.00343 0.00947 2.93594 R17 2.88646 -0.00747 -0.00039 -0.00780 -0.00814 2.87832 R18 2.04115 -0.00039 0.00010 -0.00086 -0.00076 2.04039 R19 2.93060 0.00078 0.00191 0.00602 0.00792 2.93852 R20 2.02346 0.00045 -0.00025 0.00119 0.00093 2.02439 R21 2.04308 0.00108 -0.00119 -0.00003 -0.00123 2.04185 R22 2.04417 -0.00026 0.00015 -0.00053 -0.00039 2.04378 R23 2.94193 0.00015 0.00060 -0.00136 -0.00085 2.94109 R24 2.04903 -0.00123 -0.00151 -0.00197 -0.00348 2.04555 R25 2.04510 -0.00052 -0.00017 -0.00202 -0.00219 2.04291 A1 1.89234 0.00179 0.00024 0.01010 0.00921 1.90155 A2 2.12902 -0.00003 -0.00104 -0.00200 -0.00321 2.12580 A3 2.26044 -0.00168 0.00064 -0.00507 -0.00461 2.25583 A4 1.96842 -0.00150 0.00046 0.00211 0.00133 1.96975 A5 1.90039 0.00011 -0.00016 -0.00027 -0.00142 1.89898 A6 2.12721 0.00035 0.00019 0.00175 0.00221 2.12942 A7 2.25517 -0.00044 -0.00008 -0.00057 -0.00038 2.25479 A8 1.81887 0.00060 0.00006 0.00822 0.00796 1.82683 A9 1.89834 -0.00008 -0.00154 -0.00070 -0.00212 1.89621 A10 1.91629 0.00051 0.00029 0.00580 0.00614 1.92242 A11 1.98514 -0.00040 -0.00159 -0.01706 -0.01858 1.96656 A12 1.91350 0.00018 0.00089 0.00337 0.00425 1.91774 A13 1.92815 -0.00070 0.00180 0.00130 0.00303 1.93118 A14 1.82954 -0.00076 0.00000 -0.00517 -0.00555 1.82400 A15 1.91914 -0.00027 -0.00331 -0.01063 -0.01408 1.90506 A16 1.91484 0.00039 0.00099 0.00965 0.01086 1.92570 A17 1.98228 -0.00020 -0.00071 -0.01001 -0.01081 1.97146 A18 1.91142 0.00128 0.00031 0.00518 0.00554 1.91696 A19 1.90503 -0.00041 0.00267 0.01095 0.01362 1.91866 A20 2.00804 -0.00148 0.00099 -0.00903 -0.00813 1.99990 A21 2.10536 0.00072 -0.00098 0.00483 0.00344 2.10880 A22 2.16911 0.00077 0.00072 0.00505 0.00537 2.17448 A23 1.85316 0.00010 -0.00283 0.01649 0.01368 1.86684 A24 1.91892 -0.00013 0.00298 -0.00384 -0.00089 1.91803 A25 1.89339 0.00049 0.00043 -0.00949 -0.00907 1.88432 A26 1.97658 -0.00103 -0.00131 -0.00430 -0.00559 1.97099 A27 1.87977 0.00066 0.00263 0.00203 0.00469 1.88446 A28 1.93833 -0.00001 -0.00191 -0.00048 -0.00244 1.93590 A29 1.85862 -0.00040 -0.00368 0.00897 0.00526 1.86388 A30 1.92599 -0.00001 0.00408 -0.00464 -0.00057 1.92542 A31 1.89026 0.00028 0.00086 -0.00409 -0.00318 1.88708 A32 1.97542 -0.00088 -0.00200 -0.00556 -0.00752 1.96790 A33 1.88340 0.00063 0.00267 -0.00375 -0.00105 1.88235 A34 1.92694 0.00041 -0.00189 0.00898 0.00703 1.93398 A35 2.00323 -0.00071 0.00011 -0.00625 -0.00627 1.99696 A36 2.16956 0.00055 0.00092 0.00526 0.00573 2.17529 A37 2.10934 0.00018 -0.00036 0.00238 0.00157 2.11091 A38 1.92128 0.00062 0.00125 0.00082 0.00207 1.92336 A39 1.89163 -0.00012 0.00217 0.00156 0.00377 1.89540 A40 1.91099 -0.00030 -0.00222 -0.00143 -0.00372 1.90727 A41 1.88172 -0.00060 -0.00188 -0.00263 -0.00453 1.87719 A42 1.93908 -0.00048 -0.00050 0.00177 0.00126 1.94035 A43 1.91837 0.00088 0.00127 -0.00008 0.00126 1.91964 A44 1.91451 -0.00055 -0.00012 -0.00157 -0.00173 1.91277 A45 1.91903 0.00083 -0.00087 0.00650 0.00563 1.92466 A46 1.88748 0.00035 0.00278 0.00781 0.01058 1.89806 A47 1.94423 -0.00098 -0.00111 -0.00773 -0.00890 1.93532 A48 1.92047 0.00089 0.00010 -0.00139 -0.00124 1.91923 A49 1.87697 -0.00048 -0.00063 -0.00315 -0.00385 1.87312 D1 -0.16615 0.00124 0.00326 0.08292 0.08645 -0.07969 D2 3.02701 -0.00023 0.00786 0.02680 0.03470 3.06170 D3 0.09267 -0.00062 -0.00226 -0.04942 -0.05182 0.04086 D4 2.22952 -0.00146 -0.00497 -0.07027 -0.07528 2.15424 D5 -1.95828 -0.00189 -0.00310 -0.05735 -0.06055 -2.01883 D6 -3.10561 0.00107 -0.00734 0.01247 0.00509 -3.10052 D7 -0.96877 0.00023 -0.01006 -0.00838 -0.01837 -0.98714 D8 1.12661 -0.00020 -0.00818 0.00454 -0.00364 1.12298 D9 0.16922 -0.00145 -0.00293 -0.08217 -0.08482 0.08440 D10 -3.00046 -0.00069 -0.00574 -0.05090 -0.05638 -3.05684 D11 -0.09847 0.00069 0.00131 0.04430 0.04563 -0.05284 D12 -2.22161 0.00086 0.00394 0.06008 0.06406 -2.15755 D13 1.94985 0.00145 0.00251 0.05537 0.05789 2.00774 D14 3.07391 -0.00016 0.00440 0.00999 0.01446 3.08837 D15 0.95077 0.00001 0.00703 0.02577 0.03289 0.98366 D16 -1.16096 0.00060 0.00559 0.02105 0.02672 -1.13424 D17 0.00327 -0.00003 0.00057 0.00324 0.00378 0.00705 D18 -2.09200 0.00091 0.00506 0.02526 0.03030 -2.06170 D19 2.05657 0.00063 0.00187 0.01422 0.01614 2.07271 D20 2.06784 0.00005 -0.00211 -0.00132 -0.00348 2.06435 D21 -0.02744 0.00099 0.00238 0.02070 0.02304 -0.00440 D22 -2.16205 0.00071 -0.00081 0.00965 0.00888 -2.15317 D23 -2.04698 -0.00102 -0.00021 -0.00947 -0.00973 -2.05671 D24 2.14093 -0.00008 0.00428 0.01255 0.01678 2.15772 D25 0.00632 -0.00036 0.00109 0.00150 0.00263 0.00895 D26 -2.95818 -0.00161 -0.00262 -0.01426 -0.01670 -2.97488 D27 1.17459 -0.00028 -0.00033 -0.01041 -0.01052 1.16407 D28 -0.93651 -0.00094 -0.00097 -0.01603 -0.01680 -0.95331 D29 -0.96987 -0.00052 -0.00191 0.00063 -0.00132 -0.97119 D30 -3.12030 0.00081 0.00039 0.00449 0.00487 -3.11543 D31 1.05179 0.00015 -0.00025 -0.00114 -0.00141 1.05038 D32 1.23135 -0.00140 -0.00204 -0.01791 -0.01994 1.21140 D33 -0.91908 -0.00007 0.00026 -0.01406 -0.01376 -0.93283 D34 -3.03017 -0.00073 -0.00038 -0.01968 -0.02004 -3.05021 D35 2.95751 0.00148 0.00091 -0.00004 0.00070 2.95820 D36 -1.18144 0.00021 -0.00066 0.00274 0.00192 -1.17952 D37 0.94131 0.00043 -0.00092 -0.00622 -0.00728 0.93403 D38 0.95837 0.00146 0.00019 -0.00206 -0.00184 0.95653 D39 3.10261 0.00020 -0.00138 0.00072 -0.00062 3.10199 D40 -1.05782 0.00042 -0.00163 -0.00824 -0.00982 -1.06764 D41 -1.22172 0.00113 -0.00090 -0.00036 -0.00128 -1.22300 D42 0.92252 -0.00014 -0.00247 0.00242 -0.00006 0.92246 D43 3.04527 0.00008 -0.00273 -0.00654 -0.00926 3.03601 D44 -1.02379 0.00004 -0.00171 0.01308 0.01131 -1.01249 D45 -3.13122 0.00075 -0.00270 0.00930 0.00654 -3.12467 D46 1.00162 0.00096 -0.00131 0.01130 0.00997 1.01159 D47 2.07970 0.00026 0.00858 0.03702 0.04554 2.12525 D48 -0.02772 0.00097 0.00759 0.03324 0.04078 0.01306 D49 -2.17807 0.00119 0.00897 0.03524 0.04421 -2.13386 D50 0.00766 -0.00036 0.00023 -0.00760 -0.00734 0.00033 D51 3.10014 0.00010 0.00950 0.02501 0.03470 3.13484 D52 -3.09426 -0.00059 -0.01036 -0.03251 -0.04299 -3.13724 D53 -0.00178 -0.00013 -0.00109 0.00010 -0.00095 -0.00273 D54 -1.09534 -0.00011 0.00203 0.01284 0.01487 -1.08047 D55 3.13371 0.00033 0.00233 0.01464 0.01693 -3.13254 D56 1.04118 -0.00049 0.00077 0.01464 0.01534 1.05652 D57 -3.09417 -0.00080 0.00377 -0.00269 0.00108 -3.09309 D58 1.13488 -0.00036 0.00407 -0.00089 0.00315 1.13802 D59 -0.95765 -0.00119 0.00251 -0.00089 0.00155 -0.95610 D60 1.01546 0.00004 0.00483 0.00163 0.00646 1.02192 D61 -1.03868 0.00048 0.00512 0.00342 0.00853 -1.03015 D62 -3.13121 -0.00035 0.00357 0.00343 0.00693 -3.12427 D63 1.02149 -0.00022 0.00082 -0.00662 -0.00574 1.01575 D64 -2.07284 -0.00068 -0.00819 -0.03809 -0.04621 -2.11905 D65 3.14071 -0.00104 0.00212 -0.00966 -0.00746 3.13324 D66 0.04637 -0.00150 -0.00689 -0.04114 -0.04793 -0.00156 D67 -1.00478 -0.00065 0.00033 -0.00458 -0.00420 -1.00898 D68 2.18407 -0.00111 -0.00868 -0.03606 -0.04467 2.13940 D69 -1.06892 0.00123 0.00161 0.01501 0.01671 -1.05221 D70 1.07487 0.00019 -0.00046 0.00858 0.00812 1.08299 D71 3.11963 0.00027 -0.00009 0.01291 0.01283 3.13246 D72 0.93658 0.00123 -0.00089 0.02149 0.02070 0.95728 D73 3.08036 0.00019 -0.00296 0.01506 0.01211 3.09248 D74 -1.15807 0.00027 -0.00259 0.01939 0.01683 -1.14124 D75 3.10376 0.00082 -0.00280 0.01783 0.01515 3.11891 D76 -1.03564 -0.00022 -0.00486 0.01140 0.00656 -1.02908 D77 1.00912 -0.00014 -0.00450 0.01572 0.01127 1.02039 D78 0.01617 -0.00027 -0.00073 -0.01608 -0.01679 -0.00061 D79 -2.11264 -0.00029 0.00121 -0.01806 -0.01680 -2.12944 D80 2.09058 0.00036 0.00265 -0.00831 -0.00563 2.08495 D81 2.14203 0.00000 -0.00100 -0.01485 -0.01586 2.12617 D82 0.01323 -0.00002 0.00095 -0.01684 -0.01588 -0.00266 D83 -2.06675 0.00063 0.00239 -0.00708 -0.00471 -2.07145 D84 -2.05989 -0.00048 -0.00282 -0.01706 -0.01988 -2.07978 D85 2.09449 -0.00050 -0.00088 -0.01904 -0.01990 2.07458 D86 0.01451 0.00015 0.00057 -0.00929 -0.00873 0.00579 Item Value Threshold Converged? Maximum Force 0.010450 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.093230 0.001800 NO RMS Displacement 0.014885 0.001200 NO Predicted change in Energy=-1.250157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336304 1.590493 -2.340028 2 8 0 -2.057611 0.444229 -2.622022 3 6 0 -1.352850 -0.715010 -2.349522 4 6 0 -0.030855 -0.343443 -1.705111 5 6 0 -0.016325 1.197989 -1.704776 6 1 0 0.770830 -0.767388 -2.292265 7 1 0 0.793705 1.611634 -2.286661 8 8 0 -1.785145 -1.791479 -2.610622 9 8 0 -1.758100 2.672501 -2.589033 10 6 0 1.273756 1.070540 0.392832 11 6 0 0.057399 1.721263 -0.252766 12 6 0 0.019927 -0.869239 -0.254358 13 6 0 1.255319 -0.256777 0.392680 14 1 0 2.064308 1.667943 0.801066 15 1 0 0.107756 2.799142 -0.253005 16 1 0 0.036545 -1.948816 -0.247209 17 1 0 2.029324 -0.876482 0.798248 18 6 0 -1.207841 1.225217 0.500150 19 1 0 -2.098205 1.628075 0.039234 20 1 0 -1.171223 1.593785 1.516274 21 6 0 -1.229271 -0.330991 0.499176 22 1 0 -2.134902 -0.704173 0.038441 23 1 0 -1.208712 -0.701046 1.514722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383374 0.000000 3 C 2.305581 1.383755 0.000000 4 C 2.418144 2.359850 1.516904 0.000000 5 C 1.516558 2.361427 2.421066 1.541500 0.000000 6 H 3.162578 3.094646 2.125098 1.080361 2.197149 7 H 2.130783 3.099242 3.166216 2.200096 1.079741 8 O 3.422340 2.252279 1.189049 2.448325 3.589735 9 O 1.187711 2.248552 3.420061 3.586169 2.447422 10 C 3.814615 4.536476 4.196159 2.846528 2.465870 11 C 2.513199 3.423076 3.510072 2.525886 1.545181 12 C 3.498523 3.412799 2.509585 1.543931 2.525561 13 C 4.194831 4.533800 3.812111 2.462210 2.851797 14 H 4.629971 5.495928 5.223183 3.836183 3.290765 15 H 2.811015 3.980787 4.344883 3.464630 2.164885 16 H 4.334894 3.968865 2.805783 2.169618 3.468383 17 H 5.221321 5.490497 4.623162 3.285616 3.840995 18 C 2.866450 3.328664 3.450527 2.951129 2.506422 19 H 2.498558 2.912974 3.428083 3.347171 2.749685 20 H 3.859835 4.385504 4.506428 3.928181 3.444649 21 C 3.429961 3.320992 2.877121 2.509031 2.943879 22 H 3.400053 2.898769 2.512785 2.756286 3.338472 23 H 4.486259 4.375492 3.866956 3.447107 3.923428 6 7 8 9 10 6 H 0.000000 7 H 2.379138 0.000000 8 O 2.771845 4.282125 0.000000 9 O 4.279765 2.780032 4.464114 0.000000 10 C 3.292515 2.775412 5.154490 4.544221 0.000000 11 C 3.295742 2.165847 4.614521 3.107898 1.523077 12 C 2.174234 3.299048 3.108182 4.599566 2.398684 13 C 2.775676 3.298926 4.540876 5.152861 1.327445 14 H 4.143986 3.339410 6.198831 5.206987 1.071689 15 H 4.161536 2.452847 5.496838 2.992404 2.182825 16 H 2.473297 4.172464 2.988149 5.482833 3.325185 17 H 3.338709 4.151402 5.196902 6.197865 2.127472 18 C 3.960201 3.452799 4.371572 3.455498 2.488728 19 H 4.405166 3.711227 4.337406 2.848559 3.435986 20 H 4.883817 4.280605 5.372912 4.285044 2.741137 21 C 3.461645 3.953114 3.480355 4.340237 2.870669 22 H 3.725515 4.398386 2.884805 4.295058 3.859294 23 H 4.291402 4.879413 4.305785 5.340735 3.249585 11 12 13 14 15 11 C 0.000000 12 C 2.590773 0.000000 13 C 2.400886 1.523142 0.000000 14 H 2.267397 3.425012 2.127391 0.000000 15 H 1.079055 3.669432 3.327529 2.493747 0.000000 16 H 3.670142 1.079728 2.181253 4.276874 4.748495 17 H 3.426572 2.268415 1.071262 2.544667 4.278758 18 C 1.553633 2.542331 2.876633 3.315647 2.185241 19 H 2.177287 3.287744 3.863122 4.231843 2.514571 20 H 2.157607 3.258905 3.251946 3.314466 2.493797 21 C 2.536273 1.554999 2.487978 3.864523 3.485849 22 H 3.282335 2.180887 3.437914 4.882817 4.169853 23 H 3.254939 2.160437 2.743684 4.102934 4.136334 16 17 18 19 20 16 H 0.000000 17 H 2.492800 0.000000 18 C 3.490204 3.871077 0.000000 19 H 4.175327 4.887270 1.080502 0.000000 20 H 4.137462 4.106249 1.081523 1.744167 0.000000 21 C 2.185575 3.317446 1.556355 2.191924 2.177755 22 H 2.519110 4.236482 2.189786 2.332537 2.897115 23 H 2.492387 3.320992 2.177119 2.897079 2.295137 21 22 23 21 C 0.000000 22 H 1.082456 0.000000 23 H 1.081062 1.742769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401161 -1.156411 -0.194956 2 8 0 2.059407 -0.008858 0.209466 3 6 0 1.415609 1.149119 -0.189775 4 6 0 0.105067 0.775124 -0.855813 5 6 0 0.098116 -0.766328 -0.865669 6 1 0 0.089767 1.198059 -1.849831 7 1 0 0.074707 -1.180999 -1.862334 8 8 0 1.883070 2.226404 -0.003297 9 8 0 1.855546 -2.237622 -0.007412 10 6 0 -2.353390 -0.641942 -0.630799 11 6 0 -1.104201 -1.290405 -0.048746 12 6 0 -1.083829 1.300154 -0.022389 13 6 0 -2.343940 0.685403 -0.617503 14 1 0 -3.154841 -1.240807 -1.014926 15 1 0 -1.132914 -2.368364 -0.087996 16 1 0 -1.101002 2.379699 -0.032416 17 1 0 -3.134928 1.303672 -0.991247 18 6 0 -0.942986 -0.792684 1.414148 19 1 0 -0.037990 -1.193893 1.847159 20 1 0 -1.775344 -1.161789 1.997785 21 6 0 -0.931386 0.763557 1.429108 22 1 0 -0.018374 1.138411 1.873637 23 1 0 -1.754595 1.133099 2.024474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790136 0.9376357 0.6909525 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 839.8626876011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000634 0.000222 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.717951509 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.002300478 -0.002601391 -0.004024684 2 8 -0.000448197 -0.000811242 -0.000349305 3 6 0.001644943 0.001592389 -0.004028414 4 6 -0.002174898 0.002691439 -0.004171538 5 6 -0.001790858 -0.003683537 -0.001948277 6 1 0.000653579 -0.000221900 0.000966965 7 1 0.000276108 -0.000359559 -0.000682079 8 8 -0.000822759 -0.000705617 0.001737965 9 8 -0.001356227 0.003592771 0.001295954 10 6 -0.002944350 -0.008509331 -0.001891125 11 6 0.001734550 -0.001473303 0.005004539 12 6 0.002918416 0.001393276 0.006465298 13 6 -0.003344157 0.009465736 -0.002226395 14 1 -0.000290144 -0.000758265 0.000421712 15 1 0.000327646 0.000597796 0.000219396 16 1 0.000072912 -0.000071446 -0.000617935 17 1 -0.000175508 0.000601877 0.000689297 18 6 0.003917216 -0.000370784 0.002612303 19 1 -0.001330115 0.000894248 -0.000185872 20 1 -0.000330481 0.000585880 -0.000324412 21 6 0.001066430 -0.000305337 0.001222842 22 1 -0.000153750 -0.000733992 -0.000058565 23 1 0.000249166 -0.000809707 -0.000127670 ------------------------------------------------------------------- Cartesian Forces: Max 0.009465736 RMS 0.002491553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010184598 RMS 0.001401122 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -8.45D-04 DEPred=-1.25D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D+00 8.2264D-01 Trust test= 6.76D-01 RLast= 2.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00760 0.01104 0.01485 0.01969 Eigenvalues --- 0.02074 0.02133 0.02309 0.03009 0.03289 Eigenvalues --- 0.03484 0.03997 0.04366 0.04638 0.04920 Eigenvalues --- 0.05227 0.05416 0.05466 0.05779 0.06098 Eigenvalues --- 0.06444 0.07582 0.07780 0.07937 0.07980 Eigenvalues --- 0.08565 0.09253 0.10585 0.11105 0.11153 Eigenvalues --- 0.15808 0.15994 0.16107 0.17173 0.19478 Eigenvalues --- 0.20611 0.22509 0.24991 0.25209 0.25949 Eigenvalues --- 0.27048 0.30766 0.31202 0.33425 0.35297 Eigenvalues --- 0.35319 0.35611 0.35829 0.36681 0.36693 Eigenvalues --- 0.36876 0.36884 0.37773 0.38015 0.38475 Eigenvalues --- 0.45396 0.46081 0.47544 0.50877 0.55186 Eigenvalues --- 0.61635 1.11740 1.13615 RFO step: Lambda=-1.26946114D-03 EMin= 5.31543367D-03 Quartic linear search produced a step of -0.21321. Iteration 1 RMS(Cart)= 0.01569965 RMS(Int)= 0.00055841 Iteration 2 RMS(Cart)= 0.00053370 RMS(Int)= 0.00018557 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00018557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 0.00043 0.00068 0.00186 0.00249 2.61668 R2 2.86588 0.00065 0.00129 -0.00703 -0.00586 2.86001 R3 2.24445 0.00348 -0.00015 0.00812 0.00797 2.25241 R4 2.61492 -0.00015 0.00077 -0.00178 -0.00093 2.61399 R5 2.86653 0.00050 0.00047 -0.00220 -0.00161 2.86492 R6 2.24698 0.00056 -0.00028 0.00302 0.00274 2.24972 R7 2.91301 -0.00267 0.00179 -0.01554 -0.01376 2.89926 R8 2.04159 0.00005 -0.00091 0.00147 0.00056 2.04215 R9 2.91761 0.00525 0.00708 0.00679 0.01390 2.93151 R10 2.04042 0.00044 -0.00076 0.00211 0.00135 2.04177 R11 2.91997 0.00570 0.01126 -0.00429 0.00697 2.92693 R12 2.87820 -0.00360 0.00178 -0.02185 -0.02009 2.85811 R13 2.50851 -0.01018 -0.00732 -0.00872 -0.01606 2.49245 R14 2.02520 -0.00048 -0.00030 -0.00059 -0.00089 2.02431 R15 2.03912 0.00061 0.00048 -0.00042 0.00005 2.03917 R16 2.93594 -0.00079 -0.00202 0.00749 0.00545 2.94140 R17 2.87832 -0.00355 0.00174 -0.02084 -0.01910 2.85922 R18 2.04039 0.00007 0.00016 0.00049 0.00065 2.04104 R19 2.93852 -0.00120 -0.00169 -0.00431 -0.00598 2.93254 R20 2.02439 -0.00021 -0.00020 -0.00077 -0.00097 2.02342 R21 2.04185 0.00151 0.00026 0.00783 0.00809 2.04994 R22 2.04378 -0.00012 0.00008 0.00015 0.00023 2.04401 R23 2.94109 0.00037 0.00018 0.00774 0.00792 2.94900 R24 2.04555 0.00041 0.00074 -0.00204 -0.00130 2.04424 R25 2.04291 0.00016 0.00047 0.00034 0.00080 2.04372 A1 1.90155 -0.00014 -0.00196 0.00398 0.00188 1.90344 A2 2.12580 0.00099 0.00069 0.00310 0.00321 2.12901 A3 2.25583 -0.00085 0.00098 -0.00708 -0.00665 2.24917 A4 1.96975 -0.00085 -0.00028 -0.00506 -0.00460 1.96515 A5 1.89898 0.00049 0.00030 0.00038 0.00034 1.89931 A6 2.12942 0.00005 -0.00047 0.00236 0.00055 2.12997 A7 2.25479 -0.00053 0.00008 -0.00271 -0.00395 2.25084 A8 1.82683 -0.00006 -0.00170 0.00359 0.00216 1.82899 A9 1.89621 -0.00047 0.00045 -0.00005 0.00036 1.89657 A10 1.92242 0.00212 -0.00131 0.01579 0.01438 1.93680 A11 1.96656 0.00056 0.00396 -0.00424 -0.00041 1.96615 A12 1.91774 -0.00108 -0.00091 -0.00417 -0.00513 1.91261 A13 1.93118 -0.00094 -0.00065 -0.00942 -0.01004 1.92114 A14 1.82400 0.00056 0.00118 0.00020 0.00151 1.82551 A15 1.90506 -0.00112 0.00300 -0.01469 -0.01167 1.89340 A16 1.92570 0.00189 -0.00231 0.00854 0.00611 1.93181 A17 1.97146 0.00018 0.00231 -0.00301 -0.00075 1.97072 A18 1.91696 -0.00123 -0.00118 -0.00119 -0.00233 1.91462 A19 1.91866 -0.00018 -0.00290 0.00977 0.00689 1.92554 A20 1.99990 0.00139 0.00173 -0.00152 0.00021 2.00011 A21 2.10880 -0.00009 -0.00073 -0.00090 -0.00183 2.10697 A22 2.17448 -0.00130 -0.00114 0.00257 0.00123 2.17570 A23 1.86684 -0.00070 -0.00292 0.00527 0.00238 1.86921 A24 1.91803 -0.00081 0.00019 0.00363 0.00382 1.92186 A25 1.88432 0.00312 0.00193 0.00152 0.00342 1.88774 A26 1.97099 0.00064 0.00119 -0.00960 -0.00845 1.96254 A27 1.88446 -0.00178 -0.00100 0.00380 0.00281 1.88727 A28 1.93590 -0.00036 0.00052 -0.00388 -0.00335 1.93255 A29 1.86388 -0.00068 -0.00112 0.00263 0.00155 1.86543 A30 1.92542 -0.00119 0.00012 -0.00163 -0.00153 1.92389 A31 1.88708 0.00315 0.00068 0.00599 0.00665 1.89373 A32 1.96790 0.00105 0.00160 -0.00825 -0.00669 1.96122 A33 1.88235 -0.00165 0.00022 0.00236 0.00256 1.88491 A34 1.93398 -0.00056 -0.00150 -0.00036 -0.00185 1.93212 A35 1.99696 0.00161 0.00134 0.00037 0.00172 1.99868 A36 2.17529 -0.00140 -0.00122 0.00105 -0.00037 2.17492 A37 2.11091 -0.00021 -0.00034 -0.00115 -0.00169 2.10922 A38 1.92336 0.00029 -0.00044 0.00362 0.00319 1.92654 A39 1.89540 0.00012 -0.00080 0.00416 0.00338 1.89878 A40 1.90727 -0.00086 0.00079 -0.00740 -0.00662 1.90065 A41 1.87719 -0.00046 0.00097 -0.01139 -0.01043 1.86676 A42 1.94035 0.00048 -0.00027 0.00267 0.00242 1.94277 A43 1.91964 0.00044 -0.00027 0.00851 0.00824 1.92788 A44 1.91277 -0.00095 0.00037 -0.00640 -0.00602 1.90676 A45 1.92466 0.00012 -0.00120 -0.00081 -0.00200 1.92265 A46 1.89806 -0.00025 -0.00226 0.00610 0.00385 1.90192 A47 1.93532 0.00082 0.00190 0.00073 0.00262 1.93794 A48 1.91923 0.00056 0.00026 0.00627 0.00653 1.92576 A49 1.87312 -0.00029 0.00082 -0.00563 -0.00480 1.86832 D1 -0.07969 -0.00003 -0.01843 0.03797 0.01937 -0.06032 D2 3.06170 0.00088 -0.00740 0.08191 0.07471 3.13642 D3 0.04086 0.00010 0.01105 -0.02600 -0.01491 0.02594 D4 2.15424 0.00006 0.01605 -0.03694 -0.02087 2.13337 D5 -2.01883 0.00031 0.01291 -0.02890 -0.01604 -2.03487 D6 -3.10052 -0.00089 -0.00109 -0.07423 -0.07521 3.10745 D7 -0.98714 -0.00093 0.00392 -0.08517 -0.08116 -1.06830 D8 1.12298 -0.00068 0.00078 -0.07713 -0.07633 1.04664 D9 0.08440 -0.00001 0.01809 -0.03346 -0.01533 0.06907 D10 -3.05684 -0.00095 0.01202 -0.10458 -0.09268 3.13366 D11 -0.05284 0.00002 -0.00973 0.01431 0.00458 -0.04825 D12 -2.15755 -0.00037 -0.01366 0.01732 0.00370 -2.15385 D13 2.00774 -0.00023 -0.01234 0.01918 0.00692 2.01467 D14 3.08837 0.00106 -0.00308 0.09212 0.08893 -3.10588 D15 0.98366 0.00067 -0.00701 0.09514 0.08805 1.07171 D16 -1.13424 0.00081 -0.00570 0.09700 0.09127 -1.04296 D17 0.00705 -0.00008 -0.00081 0.00683 0.00603 0.01309 D18 -2.06170 0.00082 -0.00646 0.02600 0.01954 -2.04217 D19 2.07271 0.00183 -0.00344 0.01635 0.01287 2.08558 D20 2.06435 -0.00039 0.00074 0.00678 0.00757 2.07193 D21 -0.00440 0.00051 -0.00491 0.02595 0.02108 0.01667 D22 -2.15317 0.00153 -0.00189 0.01630 0.01441 -2.13876 D23 -2.05671 -0.00201 0.00208 -0.01160 -0.00947 -2.06618 D24 2.15772 -0.00110 -0.00358 0.00757 0.00403 2.16175 D25 0.00895 -0.00009 -0.00056 -0.00208 -0.00264 0.00631 D26 -2.97488 0.00026 0.00356 -0.00878 -0.00540 -2.98028 D27 1.16407 0.00013 0.00224 0.00061 0.00270 1.16677 D28 -0.95331 -0.00045 0.00358 -0.00174 0.00170 -0.95161 D29 -0.97119 0.00078 0.00028 0.00215 0.00244 -0.96875 D30 -3.11543 0.00065 -0.00104 0.01153 0.01054 -3.10489 D31 1.05038 0.00007 0.00030 0.00919 0.00954 1.05991 D32 1.21140 0.00007 0.00425 -0.01291 -0.00864 1.20276 D33 -0.93283 -0.00006 0.00293 -0.00352 -0.00054 -0.93338 D34 -3.05021 -0.00064 0.00427 -0.00587 -0.00154 -3.05176 D35 2.95820 0.00046 -0.00015 0.00614 0.00610 2.96430 D36 -1.17952 0.00032 -0.00041 -0.00009 -0.00043 -1.17995 D37 0.93403 0.00133 0.00155 -0.00172 -0.00010 0.93393 D38 0.95653 -0.00058 0.00039 0.00174 0.00215 0.95867 D39 3.10199 -0.00071 0.00013 -0.00450 -0.00439 3.09760 D40 -1.06764 0.00029 0.00209 -0.00612 -0.00406 -1.07170 D41 -1.22300 0.00017 0.00027 -0.00038 -0.00006 -1.22306 D42 0.92246 0.00003 0.00001 -0.00661 -0.00659 0.91587 D43 3.03601 0.00104 0.00197 -0.00824 -0.00626 3.02976 D44 -1.01249 -0.00100 -0.00241 0.00021 -0.00217 -1.01465 D45 -3.12467 0.00009 -0.00140 -0.00201 -0.00337 -3.12804 D46 1.01159 0.00140 -0.00213 0.00656 0.00444 1.01603 D47 2.12525 -0.00090 -0.00971 0.04044 0.03072 2.15597 D48 0.01306 0.00018 -0.00870 0.03822 0.02951 0.04258 D49 -2.13386 0.00149 -0.00943 0.04678 0.03732 -2.09654 D50 0.00033 -0.00001 0.00156 -0.00370 -0.00215 -0.00182 D51 3.13484 0.00012 -0.00740 0.04104 0.03363 -3.11471 D52 -3.13724 -0.00011 0.00917 -0.04566 -0.03651 3.10943 D53 -0.00273 0.00001 0.00020 -0.00091 -0.00073 -0.00346 D54 -1.08047 -0.00035 -0.00317 0.01159 0.00845 -1.07202 D55 -3.13254 -0.00003 -0.00361 0.02084 0.01726 -3.11529 D56 1.05652 -0.00013 -0.00327 0.01240 0.00917 1.06569 D57 -3.09309 -0.00023 -0.00023 0.00270 0.00246 -3.09063 D58 1.13802 0.00009 -0.00067 0.01195 0.01126 1.14928 D59 -0.95610 -0.00001 -0.00033 0.00351 0.00317 -0.95293 D60 1.02192 0.00041 -0.00138 0.01468 0.01330 1.03522 D61 -1.03015 0.00074 -0.00182 0.02392 0.02210 -1.00805 D62 -3.12427 0.00064 -0.00148 0.01549 0.01401 -3.11026 D63 1.01575 0.00102 0.00122 0.00205 0.00327 1.01902 D64 -2.11905 0.00091 0.00985 -0.04088 -0.03103 -2.15009 D65 3.13324 -0.00028 0.00159 -0.00321 -0.00164 3.13161 D66 -0.00156 -0.00040 0.01022 -0.04615 -0.03594 -0.03750 D67 -1.00898 -0.00147 0.00090 -0.00739 -0.00652 -1.01551 D68 2.13940 -0.00158 0.00952 -0.05033 -0.04083 2.09857 D69 -1.05221 -0.00025 -0.00356 0.00244 -0.00118 -1.05339 D70 1.08299 0.00023 -0.00173 -0.00141 -0.00317 1.07982 D71 3.13246 -0.00021 -0.00274 -0.00508 -0.00786 3.12460 D72 0.95728 -0.00030 -0.00441 0.00978 0.00539 0.96266 D73 3.09248 0.00018 -0.00258 0.00593 0.00339 3.09587 D74 -1.14124 -0.00025 -0.00359 0.00226 -0.00129 -1.14253 D75 3.11891 -0.00047 -0.00323 0.00084 -0.00242 3.11649 D76 -1.02908 0.00002 -0.00140 -0.00302 -0.00441 -1.03349 D77 1.02039 -0.00042 -0.00240 -0.00668 -0.00910 1.01129 D78 -0.00061 0.00016 0.00358 -0.00958 -0.00599 -0.00661 D79 -2.12944 0.00010 0.00358 -0.00474 -0.00116 -2.13060 D80 2.08495 -0.00040 0.00120 -0.00219 -0.00099 2.08396 D81 2.12617 0.00026 0.00338 -0.00827 -0.00488 2.12128 D82 -0.00266 0.00020 0.00339 -0.00344 -0.00005 -0.00271 D83 -2.07145 -0.00030 0.00100 -0.00088 0.00012 -2.07134 D84 -2.07978 0.00028 0.00424 -0.01528 -0.01102 -2.09080 D85 2.07458 0.00022 0.00424 -0.01044 -0.00619 2.06839 D86 0.00579 -0.00028 0.00186 -0.00789 -0.00602 -0.00023 Item Value Threshold Converged? Maximum Force 0.010185 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.092485 0.001800 NO RMS Displacement 0.015742 0.001200 NO Predicted change in Energy=-7.590686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326848 1.590908 -2.354879 2 8 0 -2.044902 0.447261 -2.661203 3 6 0 -1.346271 -0.711670 -2.374479 4 6 0 -0.032505 -0.340423 -1.715233 5 6 0 -0.014598 1.193692 -1.713971 6 1 0 0.776282 -0.765619 -2.292200 7 1 0 0.792542 1.605453 -2.302498 8 8 0 -1.809319 -1.791743 -2.565046 9 8 0 -1.768674 2.682316 -2.540092 10 6 0 1.270397 1.066931 0.382857 11 6 0 0.062233 1.713742 -0.257045 12 6 0 0.023111 -0.862297 -0.255423 13 6 0 1.251614 -0.251880 0.382891 14 1 0 2.046138 1.665142 0.816310 15 1 0 0.119715 2.791271 -0.250194 16 1 0 0.048187 -1.942031 -0.245483 17 1 0 2.011591 -0.870982 0.813763 18 6 0 -1.206866 1.224956 0.500075 19 1 0 -2.101477 1.627766 0.037291 20 1 0 -1.176772 1.605110 1.512267 21 6 0 -1.223622 -0.335495 0.503739 22 1 0 -2.127060 -0.715197 0.045651 23 1 0 -1.201370 -0.709248 1.518347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384689 0.000000 3 C 2.302743 1.383263 0.000000 4 C 2.411330 2.359036 1.516051 0.000000 5 C 1.513454 2.361471 2.416615 1.534220 0.000000 6 H 3.159162 3.092947 2.124832 1.080657 2.190602 7 H 2.120087 3.085639 3.154166 2.193631 1.080457 8 O 3.423343 2.253417 1.190499 2.446545 3.585830 9 O 1.191926 2.255314 3.424178 3.582127 2.444435 10 C 3.809912 4.543292 4.196817 2.842566 2.462512 11 C 2.519036 3.438600 3.514262 2.520889 1.548867 12 C 3.499759 3.432112 2.527507 1.551286 2.521085 13 C 4.188045 4.541181 3.816216 2.461488 2.844257 14 H 4.630225 5.505719 5.228653 3.840801 3.297153 15 H 2.821899 3.999114 4.351126 3.460783 2.170931 16 H 4.338425 3.990670 2.826823 2.175276 3.463114 17 H 5.219805 5.501663 4.633088 3.294790 3.841583 18 C 2.880812 3.361665 3.468863 2.955862 2.514851 19 H 2.514734 2.945957 3.443826 3.350486 2.758696 20 H 3.870082 4.417252 4.528023 3.938426 3.453769 21 C 3.448678 3.362152 2.905286 2.518456 2.952691 22 H 3.423595 2.947052 2.542965 2.761943 3.347032 23 H 4.506478 4.417884 3.895523 3.458080 3.934143 6 7 8 9 10 6 H 0.000000 7 H 2.371150 0.000000 8 O 2.795123 4.287139 0.000000 9 O 4.292611 2.788533 4.474314 0.000000 10 C 3.279988 2.780194 5.132914 4.515424 0.000000 11 C 3.286176 2.174616 4.595433 3.082639 1.512448 12 C 2.173723 3.297321 3.091282 4.581974 2.384334 13 C 2.765137 3.297233 4.520047 5.125962 1.318945 14 H 4.145355 3.361848 6.184511 5.181976 1.071220 15 H 4.153593 2.463902 5.484864 2.970104 2.167526 16 H 2.470449 4.167736 2.975448 5.472733 3.307939 17 H 3.344263 4.162919 5.183002 6.177757 2.119094 18 C 3.961321 3.463643 4.342625 3.417915 2.485064 19 H 4.408664 3.721620 4.307036 2.804592 3.435620 20 H 4.889657 4.293091 5.344456 4.234659 2.748425 21 C 3.464376 3.963226 3.446903 4.320784 2.863834 22 H 3.727933 4.407187 2.841769 4.284577 3.851286 23 H 4.293548 4.892073 4.267962 5.319349 3.248658 11 12 13 14 15 11 C 0.000000 12 C 2.576336 0.000000 13 C 2.384914 1.513035 0.000000 14 H 2.256176 3.410161 2.119928 0.000000 15 H 1.079083 3.654849 3.307985 2.473197 0.000000 16 H 3.655819 1.080071 2.167879 4.258041 4.733845 17 H 3.409901 2.257718 1.070749 2.536361 4.257147 18 C 1.556520 2.537764 2.870348 3.297849 2.185421 19 H 2.185330 3.286331 3.859499 4.220306 2.523903 20 H 2.162730 3.263824 3.258981 3.297743 2.488800 21 C 2.536058 1.551835 2.479594 3.845983 3.485633 22 H 3.283957 2.176125 3.426928 4.865749 4.175026 23 H 3.258771 2.160796 2.741454 4.083735 4.138434 16 17 18 19 20 16 H 0.000000 17 H 2.474692 0.000000 18 C 3.487237 3.853547 0.000000 19 H 4.176658 4.874832 1.084783 0.000000 20 H 4.143962 4.096901 1.081645 1.741019 0.000000 21 C 2.181695 3.293853 1.560545 2.200590 2.187526 22 H 2.514276 4.212209 2.194869 2.343118 2.904795 23 H 2.488422 3.293283 2.185876 2.909528 2.314496 21 22 23 21 C 0.000000 22 H 1.081767 0.000000 23 H 1.081488 1.739475 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407326 -1.155750 -0.210676 2 8 0 2.082867 -0.009673 0.173401 3 6 0 1.430469 1.146874 -0.214147 4 6 0 0.112575 0.771210 -0.862563 5 6 0 0.103564 -0.762958 -0.871330 6 1 0 0.083659 1.193278 -1.856968 7 1 0 0.086388 -1.177841 -1.868809 8 8 0 1.859918 2.228516 0.036678 9 8 0 1.823666 -2.245650 0.033181 10 6 0 -2.344069 -0.639925 -0.630662 11 6 0 -1.103477 -1.282680 -0.051617 12 6 0 -1.085863 1.293482 -0.027419 13 6 0 -2.335169 0.678945 -0.619747 14 1 0 -3.156786 -1.240724 -0.985690 15 1 0 -1.141664 -2.360405 -0.089977 16 1 0 -1.110898 2.373124 -0.044755 17 1 0 -3.138538 1.295507 -0.967532 18 6 0 -0.942036 -0.789054 1.415702 19 1 0 -0.032358 -1.188858 1.850901 20 1 0 -1.766534 -1.168897 2.003817 21 6 0 -0.937695 0.771448 1.426444 22 1 0 -0.027864 1.154185 1.869092 23 1 0 -1.760765 1.145536 2.019935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784299 0.9403240 0.6926494 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 840.1992009397 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000799 0.000619 0.000283 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.718147015 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.005694390 0.005266852 0.003088963 2 8 0.002449270 0.000995523 -0.004473509 3 6 -0.004540152 -0.002470604 0.008307974 4 6 0.001645936 -0.000601928 -0.004198920 5 6 -0.000137690 -0.000532114 -0.003749538 6 1 0.000802573 -0.000138391 0.000999616 7 1 0.001307791 -0.000307090 0.000979122 8 8 0.001950989 0.001730621 -0.002882252 9 8 0.002140200 -0.004336253 -0.001369879 10 6 -0.000156661 -0.000641038 0.001888096 11 6 -0.002685826 0.003718500 0.001401719 12 6 -0.000625202 -0.004060188 0.000472895 13 6 -0.000221758 0.001143432 0.001401830 14 1 0.000648485 -0.000555296 -0.000488912 15 1 -0.000567208 0.000705938 -0.000952008 16 1 -0.000597386 -0.000004396 -0.001316099 17 1 0.000706509 0.000195877 -0.000206726 18 6 0.001307725 -0.001019905 0.000613465 19 1 0.001621311 -0.000591772 0.000109812 20 1 0.000810058 -0.000355967 -0.000037797 21 6 -0.000550179 0.002307326 0.001104098 22 1 -0.000578887 -0.000401982 -0.000577750 23 1 0.000964495 -0.000047144 -0.000114200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008307974 RMS 0.002221834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004551039 RMS 0.000862958 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 DE= -1.96D-04 DEPred=-7.59D-04 R= 2.58D-01 Trust test= 2.58D-01 RLast= 2.73D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.00610 0.01189 0.01512 0.02017 Eigenvalues --- 0.02077 0.02185 0.03006 0.03144 0.03476 Eigenvalues --- 0.03978 0.04001 0.04352 0.04652 0.04885 Eigenvalues --- 0.05217 0.05432 0.05554 0.05754 0.06109 Eigenvalues --- 0.06421 0.07593 0.07779 0.07901 0.07950 Eigenvalues --- 0.08501 0.09185 0.10967 0.11019 0.11471 Eigenvalues --- 0.15792 0.15994 0.16242 0.17734 0.19487 Eigenvalues --- 0.20633 0.22393 0.24891 0.25163 0.25950 Eigenvalues --- 0.27326 0.30644 0.32611 0.33221 0.35293 Eigenvalues --- 0.35328 0.35678 0.36104 0.36679 0.36794 Eigenvalues --- 0.36877 0.36913 0.37785 0.37850 0.38482 Eigenvalues --- 0.45227 0.46109 0.47370 0.50503 0.54485 Eigenvalues --- 0.59679 1.12101 1.15042 RFO step: Lambda=-5.67689139D-04 EMin= 5.53399603D-03 Quartic linear search produced a step of -0.41967. Iteration 1 RMS(Cart)= 0.01011776 RMS(Int)= 0.00030764 Iteration 2 RMS(Cart)= 0.00023583 RMS(Int)= 0.00012331 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61668 -0.00074 -0.00104 -0.00074 -0.00184 2.61484 R2 2.86001 0.00208 0.00246 -0.00084 0.00154 2.86155 R3 2.25241 -0.00455 -0.00334 -0.00001 -0.00336 2.24906 R4 2.61399 0.00062 0.00039 -0.00008 0.00035 2.61434 R5 2.86492 0.00034 0.00068 -0.00121 -0.00045 2.86447 R6 2.24972 -0.00187 -0.00115 0.00005 -0.00110 2.24862 R7 2.89926 0.00183 0.00577 -0.00512 0.00063 2.89989 R8 2.04215 0.00012 -0.00023 0.00144 0.00120 2.04335 R9 2.93151 0.00124 -0.00583 0.00005 -0.00579 2.92571 R10 2.04177 0.00033 -0.00057 0.00226 0.00169 2.04346 R11 2.92693 0.00265 -0.00292 0.00028 -0.00265 2.92428 R12 2.85811 0.00156 0.00843 -0.00653 0.00190 2.86001 R13 2.49245 -0.00002 0.00674 -0.01184 -0.00507 2.48737 R14 2.02431 -0.00004 0.00037 -0.00042 -0.00004 2.02427 R15 2.03917 0.00067 -0.00002 0.00079 0.00076 2.03994 R16 2.94140 -0.00154 -0.00229 -0.00023 -0.00251 2.93888 R17 2.85922 0.00136 0.00802 -0.00518 0.00285 2.86207 R18 2.04104 -0.00002 -0.00027 -0.00010 -0.00037 2.04067 R19 2.93254 0.00036 0.00251 -0.00167 0.00083 2.93338 R20 2.02342 0.00031 0.00041 0.00007 0.00048 2.02390 R21 2.04994 -0.00160 -0.00339 0.00140 -0.00199 2.04795 R22 2.04401 -0.00014 -0.00010 -0.00015 -0.00025 2.04377 R23 2.94900 -0.00007 -0.00332 0.00037 -0.00295 2.94605 R24 2.04424 0.00087 0.00055 0.00169 0.00224 2.04648 R25 2.04372 -0.00007 -0.00034 -0.00023 -0.00057 2.04315 A1 1.90344 -0.00046 -0.00079 0.00038 -0.00094 1.90250 A2 2.12901 -0.00036 -0.00135 0.00176 0.00063 2.12964 A3 2.24917 0.00092 0.00279 -0.00128 0.00173 2.25090 A4 1.96515 0.00078 0.00193 0.00108 0.00244 1.96760 A5 1.89931 0.00033 -0.00014 0.00136 0.00030 1.89962 A6 2.12997 -0.00046 -0.00023 0.00162 0.00083 2.13080 A7 2.25084 0.00035 0.00166 0.00082 0.00192 2.25276 A8 1.82899 -0.00052 -0.00091 0.00084 -0.00017 1.82882 A9 1.89657 0.00041 -0.00015 0.00729 0.00715 1.90372 A10 1.93680 0.00023 -0.00603 0.00595 0.00001 1.93681 A11 1.96615 0.00033 0.00017 -0.00233 -0.00213 1.96403 A12 1.91261 0.00032 0.00215 -0.00020 0.00196 1.91457 A13 1.92114 -0.00073 0.00421 -0.01060 -0.00640 1.91474 A14 1.82551 0.00001 -0.00063 0.00157 0.00072 1.82624 A15 1.89340 0.00001 0.00490 -0.00620 -0.00126 1.89213 A16 1.93181 0.00080 -0.00256 0.00980 0.00736 1.93917 A17 1.97072 0.00010 0.00031 -0.00638 -0.00601 1.96470 A18 1.91462 -0.00041 0.00098 -0.00012 0.00085 1.91547 A19 1.92554 -0.00046 -0.00289 0.00163 -0.00129 1.92425 A20 2.00011 0.00033 -0.00009 0.00063 0.00052 2.00063 A21 2.10697 0.00050 0.00077 0.00237 0.00326 2.11022 A22 2.17570 -0.00082 -0.00051 -0.00345 -0.00385 2.17186 A23 1.86921 -0.00018 -0.00100 0.00478 0.00375 1.87296 A24 1.92186 -0.00039 -0.00161 -0.00092 -0.00252 1.91933 A25 1.88774 0.00090 -0.00143 0.00340 0.00199 1.88973 A26 1.96254 0.00067 0.00355 0.00054 0.00412 1.96666 A27 1.88727 -0.00168 -0.00118 -0.00924 -0.01042 1.87685 A28 1.93255 0.00065 0.00140 0.00155 0.00296 1.93551 A29 1.86543 -0.00015 -0.00065 0.00468 0.00399 1.86941 A30 1.92389 -0.00068 0.00064 -0.00687 -0.00622 1.91767 A31 1.89373 0.00088 -0.00279 0.00090 -0.00187 1.89186 A32 1.96122 0.00079 0.00281 0.00332 0.00616 1.96738 A33 1.88491 -0.00152 -0.00107 -0.00612 -0.00719 1.87772 A34 1.93212 0.00065 0.00078 0.00407 0.00484 1.93697 A35 1.99868 0.00033 -0.00072 0.00352 0.00280 2.00148 A36 2.17492 -0.00064 0.00016 -0.00439 -0.00411 2.17080 A37 2.10922 0.00032 0.00071 0.00043 0.00125 2.11048 A38 1.92654 -0.00062 -0.00134 -0.00531 -0.00665 1.91989 A39 1.89878 -0.00056 -0.00142 0.00227 0.00083 1.89961 A40 1.90065 0.00120 0.00278 0.00062 0.00340 1.90405 A41 1.86676 0.00057 0.00438 -0.00192 0.00247 1.86922 A42 1.94277 -0.00069 -0.00102 -0.00213 -0.00316 1.93961 A43 1.92788 0.00007 -0.00346 0.00654 0.00308 1.93095 A44 1.90676 0.00001 0.00253 -0.00265 -0.00013 1.90662 A45 1.92265 0.00004 0.00084 -0.00238 -0.00154 1.92112 A46 1.90192 -0.00060 -0.00162 -0.00081 -0.00243 1.89949 A47 1.93794 -0.00014 -0.00110 0.00026 -0.00084 1.93710 A48 1.92576 0.00042 -0.00274 0.00525 0.00252 1.92827 A49 1.86832 0.00026 0.00201 0.00040 0.00241 1.87073 D1 -0.06032 0.00184 -0.00813 0.07096 0.06285 0.00254 D2 3.13642 0.00000 -0.03136 0.05590 0.02448 -3.12229 D3 0.02594 -0.00080 0.00626 -0.03652 -0.03023 -0.00428 D4 2.13337 -0.00067 0.00876 -0.04623 -0.03748 2.09589 D5 -2.03487 -0.00073 0.00673 -0.04213 -0.03533 -2.07020 D6 3.10745 0.00114 0.03156 -0.01998 0.01156 3.11902 D7 -1.06830 0.00127 0.03406 -0.02969 0.00431 -1.06399 D8 1.04664 0.00121 0.03203 -0.02559 0.00646 1.05310 D9 0.06907 -0.00206 0.00643 -0.07500 -0.06867 0.00040 D10 3.13366 0.00088 0.03890 -0.02722 0.01161 -3.13791 D11 -0.04825 0.00148 -0.00192 0.04714 0.04519 -0.00307 D12 -2.15385 0.00118 -0.00155 0.04571 0.04414 -2.10971 D13 2.01467 0.00167 -0.00291 0.05038 0.04741 2.06208 D14 -3.10588 -0.00168 -0.03732 -0.00502 -0.04235 3.13495 D15 1.07171 -0.00198 -0.03695 -0.00645 -0.04340 1.02830 D16 -1.04296 -0.00149 -0.03831 -0.00177 -0.04013 -1.08309 D17 0.01309 -0.00039 -0.00253 -0.00623 -0.00878 0.00431 D18 -2.04217 -0.00047 -0.00820 0.00355 -0.00461 -2.04678 D19 2.08558 0.00036 -0.00540 0.00605 0.00068 2.08626 D20 2.07193 -0.00005 -0.00318 0.00183 -0.00140 2.07053 D21 0.01667 -0.00013 -0.00885 0.01162 0.00277 0.01944 D22 -2.13876 0.00069 -0.00605 0.01411 0.00805 -2.13071 D23 -2.06618 -0.00053 0.00398 -0.01357 -0.00967 -2.07586 D24 2.16175 -0.00061 -0.00169 -0.00379 -0.00550 2.15624 D25 0.00631 0.00022 0.00111 -0.00130 -0.00022 0.00609 D26 -2.98028 0.00038 0.00227 0.00310 0.00545 -2.97483 D27 1.16677 -0.00008 -0.00113 0.00019 -0.00086 1.16591 D28 -0.95161 -0.00103 -0.00071 -0.00116 -0.00181 -0.95342 D29 -0.96875 0.00007 -0.00102 0.00742 0.00641 -0.96235 D30 -3.10489 -0.00040 -0.00442 0.00451 0.00009 -3.10480 D31 1.05991 -0.00134 -0.00400 0.00316 -0.00086 1.05906 D32 1.20276 0.00021 0.00363 -0.00290 0.00072 1.20348 D33 -0.93338 -0.00026 0.00023 -0.00581 -0.00559 -0.93897 D34 -3.05176 -0.00120 0.00065 -0.00715 -0.00655 -3.05830 D35 2.96430 -0.00024 -0.00256 0.00382 0.00114 2.96544 D36 -1.17995 0.00024 0.00018 0.00694 0.00702 -1.17293 D37 0.93393 0.00136 0.00004 0.01042 0.01036 0.94429 D38 0.95867 -0.00048 -0.00090 -0.00359 -0.00447 0.95420 D39 3.09760 0.00000 0.00184 -0.00047 0.00141 3.09902 D40 -1.07170 0.00112 0.00170 0.00301 0.00475 -1.06694 D41 -1.22306 0.00000 0.00002 0.00348 0.00348 -1.21958 D42 0.91587 0.00048 0.00277 0.00660 0.00936 0.92523 D43 3.02976 0.00160 0.00263 0.01008 0.01270 3.04246 D44 -1.01465 0.00009 0.00091 0.00367 0.00457 -1.01008 D45 -3.12804 0.00028 0.00141 0.00129 0.00267 -3.12537 D46 1.01603 0.00020 -0.00186 0.00544 0.00355 1.01958 D47 2.15597 -0.00032 -0.01289 0.02000 0.00713 2.16309 D48 0.04258 -0.00013 -0.01239 0.01762 0.00522 0.04780 D49 -2.09654 -0.00021 -0.01566 0.02177 0.00611 -2.09043 D50 -0.00182 0.00007 0.00090 0.00065 0.00154 -0.00028 D51 -3.11471 -0.00038 -0.01411 0.01794 0.00382 -3.11090 D52 3.10943 0.00052 0.01532 -0.01630 -0.00097 3.10846 D53 -0.00346 0.00008 0.00031 0.00099 0.00130 -0.00216 D54 -1.07202 -0.00062 -0.00355 -0.00016 -0.00374 -1.07576 D55 -3.11529 -0.00062 -0.00724 0.00385 -0.00342 -3.11870 D56 1.06569 -0.00109 -0.00385 -0.00581 -0.00970 1.05599 D57 -3.09063 0.00000 -0.00103 -0.00273 -0.00374 -3.09438 D58 1.14928 -0.00001 -0.00473 0.00129 -0.00342 1.14587 D59 -0.95293 -0.00047 -0.00133 -0.00837 -0.00970 -0.96263 D60 1.03522 -0.00013 -0.00558 0.00181 -0.00378 1.03145 D61 -1.00805 -0.00014 -0.00928 0.00583 -0.00345 -1.01150 D62 -3.11026 -0.00060 -0.00588 -0.00383 -0.00973 -3.11999 D63 1.01902 0.00001 -0.00137 -0.00543 -0.00681 1.01221 D64 -2.15009 0.00041 0.01302 -0.02210 -0.00909 -2.15918 D65 3.13161 -0.00046 0.00069 -0.00884 -0.00813 3.12348 D66 -0.03750 -0.00005 0.01508 -0.02551 -0.01041 -0.04791 D67 -1.01551 -0.00018 0.00274 -0.00581 -0.00306 -1.01857 D68 2.09857 0.00023 0.01713 -0.02248 -0.00535 2.09323 D69 -1.05339 0.00054 0.00049 -0.00494 -0.00441 -1.05780 D70 1.07982 0.00040 0.00133 -0.00788 -0.00653 1.07329 D71 3.12460 0.00038 0.00330 -0.00924 -0.00592 3.11868 D72 0.96266 0.00002 -0.00226 -0.00219 -0.00446 0.95821 D73 3.09587 -0.00012 -0.00142 -0.00513 -0.00658 3.08929 D74 -1.14253 -0.00014 0.00054 -0.00649 -0.00597 -1.14850 D75 3.11649 0.00041 0.00101 0.00045 0.00149 3.11798 D76 -1.03349 0.00027 0.00185 -0.00249 -0.00063 -1.03412 D77 1.01129 0.00025 0.00382 -0.00385 -0.00002 1.01127 D78 -0.00661 0.00034 0.00252 0.00637 0.00888 0.00227 D79 -2.13060 0.00037 0.00049 0.01094 0.01144 -2.11917 D80 2.08396 -0.00013 0.00042 0.00693 0.00736 2.09132 D81 2.12128 -0.00007 0.00205 -0.00124 0.00080 2.12209 D82 -0.00271 -0.00005 0.00002 0.00334 0.00336 0.00065 D83 -2.07134 -0.00055 -0.00005 -0.00067 -0.00072 -2.07206 D84 -2.09080 0.00024 0.00463 -0.00075 0.00386 -2.08694 D85 2.06839 0.00027 0.00260 0.00382 0.00641 2.07480 D86 -0.00023 -0.00023 0.00253 -0.00019 0.00234 0.00210 Item Value Threshold Converged? Maximum Force 0.004551 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.076223 0.001800 NO RMS Displacement 0.010103 0.001200 NO Predicted change in Energy=-5.100534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333488 1.591067 -2.358261 2 8 0 -2.031966 0.446970 -2.701539 3 6 0 -1.357534 -0.712762 -2.363766 4 6 0 -0.040933 -0.340931 -1.711082 5 6 0 -0.023351 1.193524 -1.711335 6 1 0 0.770726 -0.764676 -2.286272 7 1 0 0.786292 1.599198 -2.302293 8 8 0 -1.805463 -1.792297 -2.587085 9 8 0 -1.770290 2.680321 -2.556219 10 6 0 1.268859 1.067739 0.384724 11 6 0 0.061068 1.715709 -0.257087 12 6 0 0.022712 -0.863273 -0.255027 13 6 0 1.249580 -0.248380 0.385711 14 1 0 2.045295 1.662537 0.821559 15 1 0 0.116786 2.793756 -0.255121 16 1 0 0.047832 -1.942853 -0.253060 17 1 0 2.009644 -0.863992 0.822028 18 6 0 -1.198327 1.223950 0.511491 19 1 0 -2.093474 1.627918 0.053244 20 1 0 -1.160170 1.603453 1.523516 21 6 0 -1.220469 -0.334875 0.509731 22 1 0 -2.126600 -0.709405 0.049908 23 1 0 -1.195202 -0.714734 1.521678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383715 0.000000 3 C 2.303961 1.383448 0.000000 4 C 2.412914 2.359238 1.515814 0.000000 5 C 1.514269 2.360589 2.416534 1.534556 0.000000 6 H 3.159497 3.081496 2.130303 1.081292 2.189899 7 H 2.120534 3.070766 3.153558 2.190418 1.081353 8 O 3.423780 2.253601 1.189919 2.446918 3.585803 9 O 1.190150 2.253319 3.423509 3.582303 2.444624 10 C 3.817074 4.561340 4.197895 2.844699 2.465582 11 C 2.524927 3.459167 3.513972 2.520769 1.547463 12 C 3.505232 3.453094 2.524779 1.548221 2.520589 13 C 4.193470 4.558857 3.817371 2.463845 2.845531 14 H 4.640317 5.523937 5.231404 3.844543 3.303759 15 H 2.823642 4.013664 4.349215 3.459907 2.168165 16 H 4.339183 4.003981 2.818378 2.167917 3.459551 17 H 5.226671 5.519851 4.637892 3.300774 3.845045 18 C 2.896295 3.409137 3.470346 2.954361 2.514448 19 H 2.528694 2.997875 3.444173 3.346960 2.754604 20 H 3.885665 4.466382 4.529323 3.936489 3.453210 21 C 3.456502 3.403243 2.901477 2.514628 2.949954 22 H 3.423518 2.986070 2.533238 2.754427 3.338678 23 H 4.515503 4.459293 3.888834 3.452942 3.932818 6 7 8 9 10 6 H 0.000000 7 H 2.363979 0.000000 8 O 2.789846 4.277912 0.000000 9 O 4.289246 2.787367 4.472862 0.000000 10 C 3.277209 2.781256 5.144211 4.526146 0.000000 11 C 3.282303 2.173107 4.606401 3.093600 1.513454 12 C 2.166841 3.292129 3.105447 4.589923 2.385576 13 C 2.763215 3.294473 4.533705 5.133406 1.316261 14 H 4.144213 3.368614 6.195407 5.196533 1.071197 15 H 4.149174 2.462950 5.492265 2.978083 2.171591 16 H 2.458582 4.158221 2.984132 5.475751 3.310791 17 H 3.347582 4.162364 5.199889 6.185678 2.114612 18 C 3.957181 3.463655 4.366639 3.443690 2.475374 19 H 4.404711 3.720542 4.330377 2.832190 3.424757 20 H 4.883736 4.292500 5.370713 4.263348 2.735693 21 C 3.459367 3.959193 3.472257 4.335177 2.860019 22 H 3.722269 4.398572 2.868713 4.290582 3.847010 23 H 4.285773 4.889106 4.291329 5.337262 3.246763 11 12 13 14 15 11 C 0.000000 12 C 2.579268 0.000000 13 C 2.383987 1.514544 0.000000 14 H 2.259084 3.410220 2.115356 0.000000 15 H 1.079488 3.658238 3.308849 2.481540 0.000000 16 H 3.658588 1.079874 2.173353 4.259519 4.737111 17 H 3.408268 2.260077 1.071003 2.526781 4.257027 18 C 1.555190 2.536728 2.859341 3.287793 2.186665 19 H 2.178546 3.283185 3.847992 4.209621 2.517839 20 H 2.162076 3.262999 3.245117 3.281957 2.492186 21 C 2.536778 1.552275 2.474673 3.840847 3.487346 22 H 3.280444 2.176282 3.424019 4.860686 4.171086 23 H 3.263322 2.159181 2.735848 4.079510 4.145820 16 17 18 19 20 16 H 0.000000 17 H 2.483638 0.000000 18 C 3.487993 3.840184 0.000000 19 H 4.174855 4.861709 1.083728 0.000000 20 H 4.146296 4.077755 1.081514 1.741653 0.000000 21 C 2.185413 3.288027 1.558984 2.196150 2.188266 22 H 2.518202 4.210533 2.193767 2.337560 2.907717 23 H 2.490603 3.283721 2.186089 2.907096 2.318452 21 22 23 21 C 0.000000 22 H 1.082952 0.000000 23 H 1.081188 1.741735 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410071 -1.158227 -0.196425 2 8 0 2.102883 -0.013051 0.154645 3 6 0 1.428566 1.145640 -0.186915 4 6 0 0.117909 0.771774 -0.850311 5 6 0 0.107794 -0.762716 -0.860245 6 1 0 0.093111 1.192724 -1.845991 7 1 0 0.096946 -1.171202 -1.861418 8 8 0 1.875363 2.225861 0.035352 9 8 0 1.830173 -2.246772 0.038184 10 6 0 -2.344864 -0.636640 -0.641913 11 6 0 -1.107887 -1.282807 -0.056337 12 6 0 -1.086926 1.296257 -0.031606 13 6 0 -2.334293 0.679521 -0.629567 14 1 0 -3.159355 -1.232555 -1.001013 15 1 0 -1.142657 -2.360976 -0.096781 16 1 0 -1.103674 2.375777 -0.053586 17 1 0 -3.138732 1.294049 -0.979255 18 6 0 -0.970281 -0.786911 1.411235 19 1 0 -0.067477 -1.189516 1.855444 20 1 0 -1.803962 -1.164908 1.987227 21 6 0 -0.955827 0.771957 1.423550 22 1 0 -0.045290 1.147869 1.873434 23 1 0 -1.781834 1.153347 2.007693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812618 0.9345638 0.6888453 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 839.5975147737 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000024 0.002231 0.000699 Ang= -0.27 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -605.718535408 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308322 0.002307878 -0.001151109 2 8 -0.000607326 0.000106892 0.000765273 3 6 0.001996749 -0.001488122 -0.004482051 4 6 0.000503231 0.000126049 -0.000221993 5 6 0.000137727 -0.001044770 -0.002131512 6 1 -0.000802591 -0.000237889 -0.000139437 7 1 0.000469163 -0.000028287 0.000994387 8 8 -0.000444455 0.001086635 0.001513828 9 8 0.000219629 -0.001263090 0.000095258 10 6 0.000307178 0.002981396 0.000793055 11 6 -0.001609865 0.003114728 0.002179733 12 6 -0.000092700 -0.002442377 0.001671380 13 6 0.000243002 -0.003415396 0.000975006 14 1 0.000456641 -0.000157431 -0.000548713 15 1 -0.000462339 0.000372608 -0.000307424 16 1 -0.000391238 -0.000099411 -0.000153740 17 1 0.000460078 -0.000049245 -0.000363106 18 6 0.000231140 0.000164649 -0.000506655 19 1 0.000336685 -0.000174939 0.000300411 20 1 0.000655579 -0.000445802 -0.000030752 21 6 -0.000511901 0.000748331 0.000504048 22 1 -0.000221809 -0.000250353 0.000112751 23 1 0.000435747 0.000087947 0.000131364 ------------------------------------------------------------------- Cartesian Forces: Max 0.004482051 RMS 0.001210300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003285634 RMS 0.000603306 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -3.88D-04 DEPred=-5.10D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D+00 5.0050D-01 Trust test= 7.61D-01 RLast= 1.67D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00552 0.00614 0.01259 0.01607 0.02082 Eigenvalues --- 0.02113 0.02345 0.03010 0.03298 0.03478 Eigenvalues --- 0.03974 0.04188 0.04612 0.04697 0.04988 Eigenvalues --- 0.05218 0.05455 0.05580 0.05851 0.06100 Eigenvalues --- 0.06508 0.07772 0.07828 0.07898 0.08009 Eigenvalues --- 0.08758 0.09035 0.10927 0.11141 0.11370 Eigenvalues --- 0.15787 0.15991 0.16279 0.17707 0.19504 Eigenvalues --- 0.20722 0.22302 0.24916 0.25129 0.25727 Eigenvalues --- 0.27371 0.30546 0.32195 0.33162 0.35298 Eigenvalues --- 0.35329 0.35665 0.36003 0.36677 0.36757 Eigenvalues --- 0.36876 0.36907 0.37690 0.37878 0.38770 Eigenvalues --- 0.45169 0.46231 0.48858 0.51047 0.53682 Eigenvalues --- 0.59455 1.12143 1.15154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.07868374D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81597 0.18403 Iteration 1 RMS(Cart)= 0.00401264 RMS(Int)= 0.00003720 Iteration 2 RMS(Cart)= 0.00003056 RMS(Int)= 0.00001898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 -0.00009 0.00034 -0.00038 -0.00004 2.61480 R2 2.86155 0.00155 -0.00028 0.00231 0.00202 2.86358 R3 2.24906 -0.00125 0.00062 -0.00233 -0.00171 2.24735 R4 2.61434 0.00025 -0.00006 0.00126 0.00120 2.61554 R5 2.86447 0.00033 0.00008 -0.00041 -0.00033 2.86415 R6 2.24862 -0.00110 0.00020 -0.00116 -0.00096 2.24766 R7 2.89989 0.00174 -0.00012 0.00056 0.00045 2.90034 R8 2.04335 -0.00044 -0.00022 -0.00062 -0.00084 2.04251 R9 2.92571 0.00289 0.00107 0.00597 0.00704 2.93276 R10 2.04346 -0.00020 -0.00031 -0.00013 -0.00045 2.04302 R11 2.92428 0.00261 0.00049 0.00751 0.00800 2.93228 R12 2.86001 0.00107 -0.00035 0.00242 0.00206 2.86208 R13 2.48737 0.00329 0.00093 0.00463 0.00555 2.49292 R14 2.02427 0.00002 0.00001 0.00005 0.00006 2.02433 R15 2.03994 0.00035 -0.00014 0.00074 0.00060 2.04054 R16 2.93888 -0.00046 0.00046 -0.00341 -0.00294 2.93594 R17 2.86207 0.00060 -0.00053 0.00208 0.00155 2.86363 R18 2.04067 0.00009 0.00007 -0.00013 -0.00006 2.04061 R19 2.93338 0.00084 -0.00015 0.00062 0.00047 2.93384 R20 2.02390 0.00021 -0.00009 0.00053 0.00045 2.02435 R21 2.04795 -0.00047 0.00037 -0.00162 -0.00125 2.04670 R22 2.04377 -0.00016 0.00005 -0.00030 -0.00025 2.04351 R23 2.94605 0.00082 0.00054 -0.00131 -0.00076 2.94529 R24 2.04648 0.00022 -0.00041 0.00136 0.00095 2.04743 R25 2.04315 0.00010 0.00010 0.00010 0.00020 2.04335 A1 1.90250 -0.00017 0.00017 -0.00271 -0.00243 1.90007 A2 2.12964 -0.00024 -0.00012 0.00019 0.00006 2.12970 A3 2.25090 0.00041 -0.00032 0.00281 0.00249 2.25339 A4 1.96760 0.00031 -0.00045 0.00206 0.00173 1.96932 A5 1.89962 0.00045 -0.00006 -0.00033 -0.00024 1.89937 A6 2.13080 -0.00046 -0.00015 -0.00071 -0.00084 2.12996 A7 2.25276 0.00001 -0.00035 0.00109 0.00075 2.25351 A8 1.82882 -0.00041 0.00003 -0.00070 -0.00064 1.82818 A9 1.90372 -0.00070 -0.00132 -0.00134 -0.00267 1.90105 A10 1.93681 0.00093 0.00000 0.00185 0.00183 1.93864 A11 1.96403 0.00064 0.00039 0.00288 0.00328 1.96730 A12 1.91457 -0.00018 -0.00036 0.00142 0.00104 1.91562 A13 1.91474 -0.00025 0.00118 -0.00386 -0.00268 1.91206 A14 1.82624 -0.00018 -0.00013 0.00166 0.00155 1.82779 A15 1.89213 0.00006 0.00023 0.00455 0.00478 1.89691 A16 1.93917 0.00033 -0.00135 -0.00013 -0.00150 1.93766 A17 1.96470 0.00032 0.00111 -0.00106 0.00003 1.96473 A18 1.91547 0.00017 -0.00016 0.00169 0.00154 1.91701 A19 1.92425 -0.00065 0.00024 -0.00622 -0.00597 1.91828 A20 2.00063 0.00006 -0.00010 0.00202 0.00192 2.00256 A21 2.11022 0.00019 -0.00060 0.00178 0.00117 2.11139 A22 2.17186 -0.00025 0.00071 -0.00363 -0.00293 2.16893 A23 1.87296 -0.00054 -0.00069 -0.00278 -0.00346 1.86950 A24 1.91933 -0.00010 0.00046 -0.00240 -0.00193 1.91740 A25 1.88973 0.00059 -0.00037 0.00000 -0.00038 1.88935 A26 1.96666 0.00028 -0.00076 0.00644 0.00568 1.97234 A27 1.87685 -0.00051 0.00192 -0.00399 -0.00208 1.87477 A28 1.93551 0.00027 -0.00054 0.00235 0.00181 1.93732 A29 1.86941 -0.00026 -0.00073 -0.00194 -0.00266 1.86675 A30 1.91767 -0.00011 0.00114 -0.00291 -0.00176 1.91591 A31 1.89186 0.00050 0.00034 -0.00039 -0.00006 1.89180 A32 1.96738 0.00009 -0.00113 0.00605 0.00491 1.97229 A33 1.87772 -0.00050 0.00132 -0.00299 -0.00168 1.87604 A34 1.93697 0.00027 -0.00089 0.00187 0.00099 1.93795 A35 2.00148 -0.00023 -0.00052 0.00074 0.00023 2.00171 A36 2.17080 0.00000 0.00076 -0.00238 -0.00164 2.16917 A37 2.11048 0.00022 -0.00023 0.00182 0.00157 2.11205 A38 1.91989 -0.00005 0.00122 -0.00124 -0.00002 1.91987 A39 1.89961 -0.00043 -0.00015 -0.00316 -0.00331 1.89630 A40 1.90405 0.00071 -0.00063 0.00405 0.00343 1.90748 A41 1.86922 0.00030 -0.00045 0.00299 0.00254 1.87176 A42 1.93961 -0.00041 0.00058 -0.00045 0.00012 1.93974 A43 1.93095 -0.00013 -0.00057 -0.00235 -0.00291 1.92804 A44 1.90662 0.00024 0.00002 0.00168 0.00171 1.90833 A45 1.92112 0.00009 0.00028 0.00058 0.00086 1.92197 A46 1.89949 -0.00035 0.00045 -0.00453 -0.00409 1.89540 A47 1.93710 -0.00023 0.00015 0.00153 0.00168 1.93878 A48 1.92827 0.00015 -0.00046 -0.00122 -0.00169 1.92658 A49 1.87073 0.00009 -0.00044 0.00182 0.00137 1.87211 D1 0.00254 -0.00023 -0.01157 0.01235 0.00079 0.00332 D2 -3.12229 -0.00026 -0.00451 -0.00433 -0.00882 -3.13111 D3 -0.00428 -0.00011 0.00556 -0.00909 -0.00354 -0.00782 D4 2.09589 0.00019 0.00690 -0.00718 -0.00027 2.09562 D5 -2.07020 -0.00038 0.00650 -0.01199 -0.00550 -2.07570 D6 3.11902 -0.00010 -0.00213 0.00906 0.00693 3.12594 D7 -1.06399 0.00021 -0.00079 0.01097 0.01020 -1.05380 D8 1.05310 -0.00036 -0.00119 0.00616 0.00497 1.05807 D9 0.00040 0.00049 0.01264 -0.01024 0.00240 0.00280 D10 -3.13791 -0.00068 -0.00214 -0.02467 -0.02676 3.11851 D11 -0.00307 -0.00053 -0.00832 0.00384 -0.00446 -0.00753 D12 -2.10971 -0.00069 -0.00812 0.00154 -0.00659 -2.11630 D13 2.06208 -0.00052 -0.00873 0.00605 -0.00267 2.05942 D14 3.13495 0.00075 0.00779 0.01958 0.02740 -3.12084 D15 1.02830 0.00058 0.00799 0.01728 0.02527 1.05357 D16 -1.08309 0.00076 0.00738 0.02179 0.02919 -1.05390 D17 0.00431 0.00038 0.00162 0.00308 0.00470 0.00901 D18 -2.04678 0.00025 0.00085 -0.00283 -0.00199 -2.04876 D19 2.08626 0.00075 -0.00012 0.00470 0.00457 2.09083 D20 2.07053 -0.00038 0.00026 0.00254 0.00281 2.07334 D21 0.01944 -0.00051 -0.00051 -0.00337 -0.00387 0.01557 D22 -2.13071 -0.00001 -0.00148 0.00417 0.00268 -2.12802 D23 -2.07586 -0.00039 0.00178 0.00059 0.00238 -2.07347 D24 2.15624 -0.00052 0.00101 -0.00532 -0.00430 2.15194 D25 0.00609 -0.00002 0.00004 0.00221 0.00225 0.00835 D26 -2.97483 -0.00042 -0.00100 -0.00168 -0.00271 -2.97753 D27 1.16591 -0.00030 0.00016 -0.00611 -0.00597 1.15994 D28 -0.95342 -0.00088 0.00033 -0.00638 -0.00607 -0.95949 D29 -0.96235 -0.00050 -0.00118 -0.00063 -0.00181 -0.96415 D30 -3.10480 -0.00038 -0.00002 -0.00506 -0.00507 -3.10987 D31 1.05906 -0.00096 0.00016 -0.00533 -0.00517 1.05389 D32 1.20348 0.00002 -0.00013 0.00134 0.00121 1.20469 D33 -0.93897 0.00014 0.00103 -0.00308 -0.00205 -0.94102 D34 -3.05830 -0.00045 0.00120 -0.00336 -0.00215 -3.06045 D35 2.96544 0.00032 -0.00021 0.00004 -0.00016 2.96529 D36 -1.17293 0.00025 -0.00129 0.00471 0.00343 -1.16950 D37 0.94429 0.00090 -0.00191 0.00613 0.00424 0.94853 D38 0.95420 0.00024 0.00082 -0.00291 -0.00209 0.95211 D39 3.09902 0.00018 -0.00026 0.00176 0.00150 3.10051 D40 -1.06694 0.00082 -0.00087 0.00318 0.00230 -1.06464 D41 -1.21958 0.00017 -0.00064 0.00155 0.00092 -1.21866 D42 0.92523 0.00011 -0.00172 0.00623 0.00451 0.92974 D43 3.04246 0.00075 -0.00234 0.00765 0.00531 3.04777 D44 -1.01008 -0.00036 -0.00084 0.00011 -0.00073 -1.01081 D45 -3.12537 -0.00004 -0.00049 0.00101 0.00053 -3.12484 D46 1.01958 -0.00020 -0.00065 -0.00330 -0.00395 1.01563 D47 2.16309 -0.00046 -0.00131 -0.00542 -0.00674 2.15636 D48 0.04780 -0.00014 -0.00096 -0.00452 -0.00548 0.04233 D49 -2.09043 -0.00030 -0.00112 -0.00883 -0.00995 -2.10038 D50 -0.00028 0.00011 -0.00028 0.00253 0.00224 0.00197 D51 -3.11090 -0.00003 -0.00070 -0.00409 -0.00478 -3.11567 D52 3.10846 0.00022 0.00018 0.00839 0.00856 3.11702 D53 -0.00216 0.00008 -0.00024 0.00178 0.00154 -0.00062 D54 -1.07576 -0.00054 0.00069 -0.00736 -0.00667 -1.08242 D55 -3.11870 -0.00062 0.00063 -0.00842 -0.00779 -3.12649 D56 1.05599 -0.00063 0.00178 -0.00609 -0.00430 1.05169 D57 -3.09438 0.00006 0.00069 -0.00205 -0.00136 -3.09574 D58 1.14587 -0.00002 0.00063 -0.00311 -0.00248 1.14338 D59 -0.96263 -0.00003 0.00178 -0.00078 0.00100 -0.96162 D60 1.03145 -0.00011 0.00070 -0.00888 -0.00818 1.02326 D61 -1.01150 -0.00019 0.00064 -0.00994 -0.00930 -1.02080 D62 -3.11999 -0.00020 0.00179 -0.00761 -0.00582 -3.12581 D63 1.01221 0.00036 0.00125 -0.00221 -0.00096 1.01126 D64 -2.15918 0.00049 0.00167 0.00407 0.00575 -2.15343 D65 3.12348 0.00010 0.00150 -0.00344 -0.00195 3.12152 D66 -0.04791 0.00023 0.00192 0.00284 0.00475 -0.04316 D67 -1.01857 0.00015 0.00056 0.00073 0.00129 -1.01728 D68 2.09323 0.00028 0.00098 0.00701 0.00799 2.10122 D69 -1.05780 0.00054 0.00081 0.00074 0.00155 -1.05625 D70 1.07329 0.00048 0.00120 0.00411 0.00531 1.07859 D71 3.11868 0.00043 0.00109 0.00397 0.00506 3.12374 D72 0.95821 0.00023 0.00082 -0.00328 -0.00246 0.95575 D73 3.08929 0.00017 0.00121 0.00008 0.00130 3.09059 D74 -1.14850 0.00012 0.00110 -0.00005 0.00105 -1.14745 D75 3.11798 0.00019 -0.00027 0.00344 0.00316 3.12114 D76 -1.03412 0.00012 0.00012 0.00680 0.00692 -1.02721 D77 1.01127 0.00007 0.00000 0.00667 0.00667 1.01794 D78 0.00227 0.00004 -0.00163 0.00357 0.00193 0.00421 D79 -2.11917 -0.00009 -0.00210 0.00074 -0.00137 -2.12053 D80 2.09132 -0.00015 -0.00135 -0.00171 -0.00306 2.08825 D81 2.12209 0.00017 -0.00015 0.00442 0.00427 2.12636 D82 0.00065 0.00004 -0.00062 0.00159 0.00097 0.00162 D83 -2.07206 -0.00002 0.00013 -0.00086 -0.00072 -2.07278 D84 -2.08694 0.00020 -0.00071 0.00634 0.00564 -2.08130 D85 2.07480 0.00007 -0.00118 0.00352 0.00234 2.07714 D86 0.00210 0.00001 -0.00043 0.00107 0.00064 0.00274 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.018865 0.001800 NO RMS Displacement 0.004009 0.001200 NO Predicted change in Energy=-1.324036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334970 1.592511 -2.360024 2 8 0 -2.028335 0.446782 -2.708094 3 6 0 -1.351755 -0.713186 -2.372828 4 6 0 -0.039226 -0.340466 -1.712893 5 6 0 -0.024216 1.194253 -1.712280 6 1 0 0.773645 -0.765629 -2.284479 7 1 0 0.788870 1.601513 -2.296956 8 8 0 -1.809237 -1.791925 -2.577103 9 8 0 -1.771178 2.679958 -2.563711 10 6 0 1.266995 1.068901 0.385783 11 6 0 0.058407 1.719438 -0.254503 12 6 0 0.020992 -0.866262 -0.253971 13 6 0 1.247843 -0.250158 0.387580 14 1 0 2.048281 1.661416 0.817121 15 1 0 0.110645 2.797979 -0.255572 16 1 0 0.042657 -1.945886 -0.255358 17 1 0 2.011757 -0.864150 0.820017 18 6 0 -1.197964 1.223624 0.513269 19 1 0 -2.093678 1.628858 0.058832 20 1 0 -1.154565 1.599006 1.526475 21 6 0 -1.221693 -0.334771 0.509952 22 1 0 -2.129203 -0.709781 0.052064 23 1 0 -1.192544 -0.714060 1.522124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383692 0.000000 3 C 2.305794 1.384084 0.000000 4 C 2.415395 2.359394 1.515641 0.000000 5 C 1.515341 2.359418 2.415990 1.534793 0.000000 6 H 3.164299 3.082285 2.127882 1.080848 2.192062 7 H 2.124794 3.072309 3.153707 2.190469 1.081118 8 O 3.424392 2.253213 1.189409 2.446739 3.584896 9 O 1.189246 2.252565 3.424292 3.584203 2.446248 10 C 3.818880 4.562708 4.200431 2.845517 2.466740 11 C 2.528009 3.463272 3.520442 2.525794 1.551695 12 C 3.509937 3.456377 2.529312 1.551947 2.524764 13 C 4.197104 4.560950 3.819968 2.465094 2.848486 14 H 4.641700 5.524606 5.232088 3.842679 3.303233 15 H 2.823415 4.014751 4.353122 3.463536 2.170742 16 H 4.341398 4.003721 2.819151 2.169905 3.462307 17 H 5.229572 5.521635 4.640071 3.300971 3.846393 18 C 2.900114 3.416164 3.479143 2.957169 2.516269 19 H 2.535316 3.009561 3.456673 3.352316 2.758331 20 H 3.890689 4.474669 4.537584 3.936881 3.454134 21 C 3.458904 3.408419 2.910418 2.517797 2.951302 22 H 3.427758 2.994376 2.546475 2.760339 3.342039 23 H 4.517923 4.465517 3.898204 3.454714 3.932940 6 7 8 9 10 6 H 0.000000 7 H 2.367224 0.000000 8 O 2.794672 4.282997 0.000000 9 O 4.292571 2.790707 4.472064 0.000000 10 C 3.277070 2.776575 5.140644 4.530510 0.000000 11 C 3.287541 2.172348 4.605674 3.098778 1.514546 12 C 2.167850 3.294441 3.098956 4.595917 2.388863 13 C 2.762331 3.293338 4.529032 5.139084 1.319199 14 H 4.139464 3.359640 6.190861 5.201511 1.071230 15 H 4.153954 2.461457 5.490234 2.980385 2.176739 16 H 2.458593 4.160408 2.973838 5.478770 3.316475 17 H 3.343729 4.158181 5.196266 6.190389 2.116581 18 C 3.958758 3.462322 4.360915 3.452142 2.473099 19 H 4.409786 3.722844 4.327911 2.843686 3.422656 20 H 4.881891 4.289005 5.363427 4.275311 2.728763 21 C 3.460615 3.958572 3.463873 4.340268 2.859944 22 H 3.726805 4.401718 2.861107 4.296602 3.848277 23 H 4.284715 4.886026 4.283195 5.343053 3.243386 11 12 13 14 15 11 C 0.000000 12 C 2.585971 0.000000 13 C 2.388794 1.515367 0.000000 14 H 2.260828 3.412667 2.116440 0.000000 15 H 1.079806 3.665338 3.316323 2.489352 0.000000 16 H 3.665358 1.079842 2.177461 4.264430 4.744352 17 H 3.412491 2.261990 1.071238 2.525832 4.264071 18 C 1.553632 2.538136 2.858287 3.289695 2.186816 19 H 2.176661 3.285620 3.847667 4.210924 2.514902 20 H 2.158167 3.260287 3.238526 3.281052 2.492786 21 C 2.538271 1.552524 2.474014 3.843415 3.489308 22 H 3.283401 2.177494 3.424655 4.864078 4.173240 23 H 3.262391 2.156467 2.730913 4.079566 4.146434 16 17 18 19 20 16 H 0.000000 17 H 2.490771 0.000000 18 C 3.489373 3.841250 0.000000 19 H 4.176295 4.863032 1.083065 0.000000 20 H 4.144216 4.073305 1.081379 1.742641 0.000000 21 C 2.186315 3.291136 1.558579 2.195383 2.185707 22 H 2.517825 4.214395 2.194987 2.338918 2.907627 23 H 2.490494 3.283752 2.184591 2.905603 2.313381 21 22 23 21 C 0.000000 22 H 1.083452 0.000000 23 H 1.081296 1.743107 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415185 -1.156011 -0.192397 2 8 0 2.105160 -0.006798 0.150892 3 6 0 1.428888 1.149739 -0.196627 4 6 0 0.116805 0.770400 -0.853671 5 6 0 0.111736 -0.764377 -0.858656 6 1 0 0.088634 1.191152 -1.848863 7 1 0 0.096316 -1.176042 -1.858211 8 8 0 1.862853 2.230779 0.043626 9 8 0 1.842165 -2.241236 0.040583 10 6 0 -2.342569 -0.645093 -0.641945 11 6 0 -1.105392 -1.289532 -0.052078 12 6 0 -1.090866 1.296328 -0.033018 13 6 0 -2.336344 0.674048 -0.631258 14 1 0 -3.153419 -1.241531 -1.008438 15 1 0 -1.132648 -2.368331 -0.089916 16 1 0 -1.105778 2.375823 -0.055928 17 1 0 -3.141150 1.284191 -0.988418 18 6 0 -0.972367 -0.786952 1.411988 19 1 0 -0.071803 -1.187661 1.860817 20 1 0 -1.809908 -1.162240 1.983884 21 6 0 -0.959991 0.771544 1.422249 22 1 0 -0.051845 1.151128 1.875079 23 1 0 -1.790349 1.150990 2.001669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2800860 0.9336020 0.6881323 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 839.1696883071 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.80D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000509 0.000394 -0.001579 Ang= 0.20 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) = -605.718673118 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000882998 -0.000124565 -0.002420654 2 8 -0.000524495 -0.000269719 0.000004141 3 6 -0.000286949 -0.000020555 0.000425130 4 6 0.000669826 -0.000133562 -0.000140542 5 6 0.000348409 0.000006839 0.000101739 6 1 -0.000080283 0.000179058 -0.000185146 7 1 0.000062281 0.000067754 0.000351681 8 8 0.000153088 0.000092180 -0.000403556 9 8 -0.000462635 0.000282946 0.000608899 10 6 0.000420568 0.000009594 0.000482700 11 6 -0.000949815 0.000529898 0.000357947 12 6 -0.000628541 -0.000641731 0.000160665 13 6 0.000054290 -0.000084062 0.000169674 14 1 0.000263179 -0.000059777 -0.000318256 15 1 -0.000087530 -0.000013267 0.000013805 16 1 -0.000091698 0.000009356 0.000125924 17 1 0.000203738 0.000024603 -0.000329494 18 6 0.000164518 0.000279448 0.000003657 19 1 -0.000154151 0.000011824 0.000239245 20 1 0.000178715 -0.000211808 0.000049935 21 6 -0.000325855 0.000020247 0.000382911 22 1 0.000155086 -0.000038572 0.000217318 23 1 0.000035255 0.000083871 0.000102275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420654 RMS 0.000425778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883945 RMS 0.000264501 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -1.38D-04 DEPred=-1.32D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 5.0454D+00 2.1464D-01 Trust test= 1.04D+00 RLast= 7.15D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00553 0.00667 0.01365 0.01897 0.02064 Eigenvalues --- 0.02101 0.02242 0.03024 0.03218 0.03533 Eigenvalues --- 0.04066 0.04333 0.04631 0.04915 0.05020 Eigenvalues --- 0.05243 0.05455 0.05574 0.05861 0.06141 Eigenvalues --- 0.06485 0.07539 0.07784 0.07925 0.08001 Eigenvalues --- 0.08973 0.09102 0.11063 0.11162 0.11271 Eigenvalues --- 0.15790 0.15998 0.16260 0.17013 0.19540 Eigenvalues --- 0.20780 0.22764 0.25000 0.25039 0.25354 Eigenvalues --- 0.27357 0.27924 0.31051 0.33439 0.35301 Eigenvalues --- 0.35314 0.35711 0.36101 0.36671 0.36803 Eigenvalues --- 0.36878 0.36905 0.37542 0.37882 0.38495 Eigenvalues --- 0.45036 0.46344 0.46944 0.51646 0.51892 Eigenvalues --- 0.60830 1.12116 1.15952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.56896418D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05896 -0.04185 -0.01712 Iteration 1 RMS(Cart)= 0.00364179 RMS(Int)= 0.00001858 Iteration 2 RMS(Cart)= 0.00001669 RMS(Int)= 0.00000928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61480 0.00016 -0.00003 0.00083 0.00080 2.61560 R2 2.86358 0.00071 0.00015 0.00187 0.00203 2.86560 R3 2.24735 0.00032 -0.00016 -0.00018 -0.00034 2.24701 R4 2.61554 -0.00011 0.00008 0.00051 0.00058 2.61612 R5 2.86415 0.00035 -0.00003 0.00039 0.00036 2.86451 R6 2.24766 -0.00007 -0.00008 -0.00033 -0.00040 2.24725 R7 2.90034 0.00047 0.00004 -0.00015 -0.00012 2.90022 R8 2.04251 -0.00003 -0.00003 -0.00062 -0.00065 2.04186 R9 2.93276 0.00084 0.00032 0.00530 0.00562 2.93837 R10 2.04302 -0.00012 0.00000 -0.00047 -0.00047 2.04255 R11 2.93228 0.00088 0.00043 0.00587 0.00630 2.93857 R12 2.86208 0.00051 0.00015 0.00119 0.00135 2.86342 R13 2.49292 -0.00007 0.00024 0.00253 0.00277 2.49570 R14 2.02433 0.00003 0.00000 0.00011 0.00011 2.02444 R15 2.04054 -0.00002 0.00005 0.00008 0.00013 2.04067 R16 2.93594 0.00020 -0.00022 -0.00139 -0.00161 2.93433 R17 2.86363 0.00018 0.00014 0.00053 0.00067 2.86430 R18 2.04061 -0.00001 -0.00001 0.00003 0.00002 2.04062 R19 2.93384 0.00048 0.00004 0.00021 0.00025 2.93410 R20 2.02435 0.00000 0.00003 0.00003 0.00007 2.02441 R21 2.04670 0.00003 -0.00011 0.00086 0.00075 2.04744 R22 2.04351 -0.00002 -0.00002 -0.00001 -0.00003 2.04348 R23 2.94529 0.00037 -0.00010 0.00036 0.00027 2.94556 R24 2.04743 -0.00021 0.00009 0.00025 0.00034 2.04777 R25 2.04335 0.00007 0.00000 0.00051 0.00051 2.04387 A1 1.90007 0.00023 -0.00016 -0.00043 -0.00063 1.89944 A2 2.12970 -0.00013 0.00001 0.00012 0.00007 2.12977 A3 2.25339 -0.00010 0.00018 0.00018 0.00029 2.25368 A4 1.96932 -0.00021 0.00014 -0.00022 -0.00007 1.96926 A5 1.89937 0.00034 -0.00001 0.00054 0.00050 1.89987 A6 2.12996 -0.00026 -0.00004 -0.00068 -0.00074 2.12921 A7 2.25351 -0.00008 0.00008 0.00039 0.00044 2.25395 A8 1.82818 -0.00010 -0.00004 -0.00010 -0.00014 1.82804 A9 1.90105 -0.00021 -0.00003 0.00011 0.00007 1.90113 A10 1.93864 0.00033 0.00011 0.00035 0.00046 1.93910 A11 1.96730 0.00010 0.00016 0.00049 0.00065 1.96795 A12 1.91562 -0.00004 0.00010 0.00019 0.00029 1.91590 A13 1.91206 -0.00007 -0.00027 -0.00098 -0.00125 1.91082 A14 1.82779 -0.00026 0.00010 0.00025 0.00036 1.82815 A15 1.89691 -0.00025 0.00026 0.00098 0.00124 1.89815 A16 1.93766 0.00066 0.00004 0.00163 0.00166 1.93932 A17 1.96473 0.00030 -0.00010 0.00165 0.00154 1.96627 A18 1.91701 -0.00014 0.00011 0.00041 0.00051 1.91752 A19 1.91828 -0.00029 -0.00037 -0.00458 -0.00495 1.91333 A20 2.00256 -0.00004 0.00012 0.00055 0.00067 2.00323 A21 2.11139 0.00012 0.00012 0.00061 0.00073 2.11212 A22 2.16893 -0.00008 -0.00024 -0.00104 -0.00128 2.16764 A23 1.86950 -0.00050 -0.00014 -0.00333 -0.00347 1.86603 A24 1.91740 -0.00011 -0.00016 0.00060 0.00044 1.91785 A25 1.88935 0.00074 0.00001 0.00105 0.00106 1.89041 A26 1.97234 0.00009 0.00041 0.00113 0.00153 1.97387 A27 1.87477 -0.00014 -0.00030 0.00029 -0.00001 1.87476 A28 1.93732 -0.00006 0.00016 0.00015 0.00031 1.93763 A29 1.86675 -0.00053 -0.00009 -0.00260 -0.00269 1.86407 A30 1.91591 -0.00005 -0.00021 0.00066 0.00045 1.91635 A31 1.89180 0.00074 -0.00004 0.00108 0.00104 1.89284 A32 1.97229 0.00004 0.00039 0.00104 0.00144 1.97372 A33 1.87604 -0.00014 -0.00022 0.00019 -0.00004 1.87601 A34 1.93795 -0.00005 0.00014 -0.00043 -0.00029 1.93766 A35 2.00171 0.00017 0.00006 0.00024 0.00030 2.00201 A36 2.16917 -0.00013 -0.00017 -0.00064 -0.00081 2.16836 A37 2.11205 -0.00004 0.00011 0.00050 0.00061 2.11267 A38 1.91987 0.00014 -0.00012 0.00153 0.00141 1.92128 A39 1.89630 -0.00006 -0.00018 -0.00236 -0.00254 1.89377 A40 1.90748 0.00008 0.00026 0.00138 0.00163 1.90911 A41 1.87176 0.00002 0.00019 0.00098 0.00118 1.87294 A42 1.93974 -0.00013 -0.00005 0.00086 0.00081 1.94055 A43 1.92804 -0.00005 -0.00012 -0.00249 -0.00261 1.92543 A44 1.90833 -0.00010 0.00010 0.00055 0.00065 1.90898 A45 1.92197 0.00009 0.00002 -0.00072 -0.00069 1.92128 A46 1.89540 0.00000 -0.00028 -0.00102 -0.00130 1.89410 A47 1.93878 -0.00001 0.00008 0.00170 0.00178 1.94056 A48 1.92658 0.00005 -0.00006 -0.00080 -0.00085 1.92573 A49 1.87211 -0.00004 0.00012 0.00021 0.00033 1.87244 D1 0.00332 -0.00017 0.00112 0.00029 0.00141 0.00474 D2 -3.13111 0.00037 -0.00010 0.01858 0.01848 -3.11263 D3 -0.00782 0.00024 -0.00073 0.00133 0.00060 -0.00722 D4 2.09562 0.00033 -0.00066 0.00389 0.00323 2.09885 D5 -2.07570 0.00023 -0.00093 -0.00013 -0.00106 -2.07676 D6 3.12594 -0.00034 0.00061 -0.01866 -0.01805 3.10789 D7 -1.05380 -0.00026 0.00067 -0.01610 -0.01542 -1.06922 D8 1.05807 -0.00036 0.00040 -0.02012 -0.01972 1.03835 D9 0.00280 0.00002 -0.00103 -0.00184 -0.00287 -0.00007 D10 3.11851 0.00032 -0.00138 0.00720 0.00581 3.12432 D11 -0.00753 0.00013 0.00051 0.00254 0.00305 -0.00447 D12 -2.11630 0.00018 0.00037 0.00197 0.00233 -2.11397 D13 2.05942 0.00019 0.00065 0.00289 0.00355 2.06296 D14 -3.12084 -0.00019 0.00089 -0.00731 -0.00642 -3.12726 D15 1.05357 -0.00015 0.00075 -0.00788 -0.00714 1.04643 D16 -1.05390 -0.00013 0.00103 -0.00696 -0.00593 -1.05982 D17 0.00901 -0.00022 0.00013 -0.00227 -0.00214 0.00687 D18 -2.04876 0.00008 -0.00020 -0.00446 -0.00465 -2.05342 D19 2.09083 0.00034 0.00028 -0.00001 0.00027 2.09110 D20 2.07334 -0.00048 0.00014 -0.00195 -0.00180 2.07154 D21 0.01557 -0.00018 -0.00018 -0.00413 -0.00431 0.01125 D22 -2.12802 0.00008 0.00030 0.00031 0.00061 -2.12742 D23 -2.07347 -0.00054 -0.00003 -0.00273 -0.00275 -2.07622 D24 2.15194 -0.00024 -0.00035 -0.00491 -0.00526 2.14668 D25 0.00835 0.00002 0.00013 -0.00047 -0.00034 0.00801 D26 -2.97753 -0.00039 -0.00007 -0.00130 -0.00137 -2.97890 D27 1.15994 -0.00008 -0.00037 -0.00134 -0.00170 1.15823 D28 -0.95949 -0.00045 -0.00039 -0.00189 -0.00228 -0.96176 D29 -0.96415 -0.00034 0.00000 -0.00110 -0.00110 -0.96526 D30 -3.10987 -0.00003 -0.00030 -0.00114 -0.00144 -3.11130 D31 1.05389 -0.00041 -0.00032 -0.00169 -0.00201 1.05188 D32 1.20469 -0.00029 0.00008 -0.00102 -0.00093 1.20375 D33 -0.94102 0.00002 -0.00022 -0.00105 -0.00127 -0.94230 D34 -3.06045 -0.00036 -0.00024 -0.00160 -0.00184 -3.06229 D35 2.96529 0.00029 0.00001 0.00292 0.00293 2.96822 D36 -1.16950 0.00001 0.00032 0.00256 0.00289 -1.16661 D37 0.94853 0.00034 0.00043 0.00376 0.00420 0.95273 D38 0.95211 0.00030 -0.00020 0.00143 0.00123 0.95334 D39 3.10051 0.00003 0.00011 0.00107 0.00118 3.10169 D40 -1.06464 0.00035 0.00022 0.00227 0.00249 -1.06215 D41 -1.21866 0.00021 0.00011 0.00219 0.00230 -1.21636 D42 0.92974 -0.00006 0.00043 0.00183 0.00226 0.93200 D43 3.04777 0.00026 0.00053 0.00304 0.00357 3.05134 D44 -1.01081 -0.00046 0.00004 -0.00161 -0.00157 -1.01239 D45 -3.12484 -0.00004 0.00008 -0.00078 -0.00070 -3.12555 D46 1.01563 0.00008 -0.00017 -0.00191 -0.00208 1.01355 D47 2.15636 -0.00053 -0.00028 -0.00674 -0.00702 2.14934 D48 0.04233 -0.00011 -0.00023 -0.00591 -0.00615 0.03618 D49 -2.10038 0.00001 -0.00048 -0.00704 -0.00753 -2.10791 D50 0.00197 -0.00001 0.00016 0.00026 0.00042 0.00239 D51 -3.11567 -0.00007 -0.00022 -0.00476 -0.00497 -3.12064 D52 3.11702 0.00006 0.00049 0.00561 0.00610 3.12312 D53 -0.00062 0.00001 0.00011 0.00060 0.00071 0.00009 D54 -1.08242 -0.00027 -0.00046 -0.00449 -0.00495 -1.08737 D55 -3.12649 -0.00034 -0.00052 -0.00517 -0.00568 -3.13217 D56 1.05169 -0.00029 -0.00042 -0.00153 -0.00195 1.04974 D57 -3.09574 0.00001 -0.00014 -0.00128 -0.00142 -3.09716 D58 1.14338 -0.00006 -0.00020 -0.00196 -0.00216 1.14122 D59 -0.96162 -0.00001 -0.00011 0.00168 0.00157 -0.96005 D60 1.02326 0.00003 -0.00055 -0.00298 -0.00353 1.01974 D61 -1.02080 -0.00004 -0.00061 -0.00366 -0.00427 -1.02507 D62 -3.12581 0.00002 -0.00051 -0.00002 -0.00053 -3.12634 D63 1.01126 0.00045 -0.00017 0.00146 0.00129 1.01255 D64 -2.15343 0.00051 0.00018 0.00628 0.00647 -2.14696 D65 3.12152 0.00006 -0.00025 0.00116 0.00090 3.12242 D66 -0.04316 0.00012 0.00010 0.00598 0.00608 -0.03708 D67 -1.01728 -0.00007 0.00002 0.00142 0.00144 -1.01584 D68 2.10122 -0.00001 0.00038 0.00624 0.00662 2.10784 D69 -1.05625 0.00035 0.00002 0.00158 0.00160 -1.05465 D70 1.07859 0.00034 0.00020 0.00359 0.00379 1.08239 D71 3.12374 0.00035 0.00020 0.00284 0.00304 3.12678 D72 0.95575 0.00003 -0.00022 -0.00081 -0.00103 0.95471 D73 3.09059 0.00002 -0.00004 0.00120 0.00116 3.09175 D74 -1.14745 0.00003 -0.00004 0.00045 0.00041 -1.14704 D75 3.12114 -0.00004 0.00021 0.00034 0.00055 3.12169 D76 -1.02721 -0.00005 0.00040 0.00235 0.00275 -1.02446 D77 1.01794 -0.00004 0.00039 0.00160 0.00199 1.01993 D78 0.00421 -0.00001 0.00027 -0.00031 -0.00004 0.00417 D79 -2.12053 -0.00006 0.00012 -0.00088 -0.00077 -2.12130 D80 2.08825 -0.00004 -0.00005 -0.00171 -0.00176 2.08649 D81 2.12636 0.00014 0.00027 0.00309 0.00336 2.12972 D82 0.00162 0.00009 0.00011 0.00252 0.00264 0.00425 D83 -2.07278 0.00010 -0.00006 0.00169 0.00164 -2.07114 D84 -2.08130 0.00005 0.00040 0.00326 0.00366 -2.07765 D85 2.07714 0.00000 0.00025 0.00269 0.00293 2.08007 D86 0.00274 0.00002 0.00008 0.00186 0.00194 0.00468 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.016744 0.001800 NO RMS Displacement 0.003641 0.001200 NO Predicted change in Energy=-4.169270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332780 1.592423 -2.367401 2 8 0 -2.025238 0.446084 -2.716955 3 6 0 -1.350907 -0.713845 -2.375799 4 6 0 -0.039432 -0.341217 -1.713284 5 6 0 -0.024054 1.193437 -1.713526 6 1 0 0.774213 -0.767415 -2.282344 7 1 0 0.792338 1.601588 -2.292487 8 8 0 -1.806002 -1.792236 -2.585910 9 8 0 -1.775254 2.679399 -2.558650 10 6 0 1.266159 1.069715 0.385366 11 6 0 0.056265 1.721323 -0.253049 12 6 0 0.018653 -0.867623 -0.251333 13 6 0 1.246735 -0.250806 0.388009 14 1 0 2.051538 1.661185 0.810810 15 1 0 0.107564 2.799976 -0.254676 16 1 0 0.038604 -1.947288 -0.251853 17 1 0 2.013967 -0.864030 0.815720 18 6 0 -1.198549 1.224611 0.514967 19 1 0 -2.095889 1.630947 0.063793 20 1 0 -1.150622 1.598031 1.528677 21 6 0 -1.223088 -0.333915 0.512853 22 1 0 -2.130967 -0.710673 0.056706 23 1 0 -1.191727 -0.711706 1.525808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384116 0.000000 3 C 2.306354 1.384394 0.000000 4 C 2.416523 2.360217 1.515831 0.000000 5 C 1.516413 2.360115 2.415961 1.534731 0.000000 6 H 3.164726 3.081947 2.127848 1.080505 2.192197 7 H 2.126458 3.074752 3.156211 2.191304 1.080870 8 O 3.424558 2.252846 1.189195 2.446978 3.584778 9 O 1.189066 2.252831 3.424560 3.584947 2.447248 10 C 3.821706 4.565808 4.201684 2.845984 2.466841 11 C 2.533091 3.468389 3.523669 2.528935 1.555026 12 C 3.515102 3.461590 2.532331 1.554920 2.527409 13 C 4.200438 4.564237 3.821097 2.465326 2.849068 14 H 4.643207 5.526454 5.231814 3.840940 3.301385 15 H 2.827788 4.019013 4.355828 3.466444 2.174059 16 H 4.345779 4.008043 2.821927 2.172863 3.464761 17 H 5.231361 5.523710 4.640121 3.299339 3.844969 18 C 2.908840 3.425615 3.483870 2.959809 2.519244 19 H 2.548436 3.023483 3.464774 3.358043 2.764557 20 H 3.900339 4.485234 4.542006 3.937733 3.456115 21 C 3.466796 3.418114 2.916333 2.521266 2.954192 22 H 3.437681 3.007068 2.554523 2.764757 3.346407 23 H 4.526145 4.476188 3.904854 3.457855 3.935266 6 7 8 9 10 6 H 0.000000 7 H 2.369095 0.000000 8 O 2.792833 4.284333 0.000000 9 O 4.296121 2.797329 4.471824 0.000000 10 C 3.276238 2.770973 5.143677 4.528632 0.000000 11 C 3.290487 2.171508 4.610355 3.096478 1.515258 12 C 2.169313 3.295740 3.103953 4.595996 2.390592 13 C 2.760606 3.289817 4.532041 5.138222 1.320666 14 H 4.134883 3.349566 6.192288 5.199458 1.071289 15 H 4.157179 2.461244 5.494069 2.977892 2.178485 16 H 2.460918 4.162551 2.978999 5.478835 3.318923 17 H 3.338311 4.151217 5.198539 6.188737 2.117496 18 C 3.960417 3.462303 4.368730 3.449075 2.472968 19 H 4.415199 3.727569 4.338564 2.842405 3.423705 20 H 4.881005 4.286771 5.371523 4.273847 2.725272 21 C 3.462695 3.959552 3.474020 4.338097 2.860556 22 H 3.730207 4.405788 2.873813 4.296418 3.849449 23 H 4.286029 4.885410 4.295475 5.340684 3.242726 11 12 13 14 15 11 C 0.000000 12 C 2.589219 0.000000 13 C 2.391122 1.515720 0.000000 14 H 2.261974 3.414035 2.117115 0.000000 15 H 1.079874 3.668677 3.319340 2.492216 0.000000 16 H 3.668654 1.079850 2.178774 4.266408 4.747766 17 H 3.414515 2.262718 1.071273 2.525499 4.266738 18 C 1.552781 2.538944 2.858738 3.292595 2.186334 19 H 2.177229 3.288380 3.849578 4.214274 2.514609 20 H 2.155534 3.258081 3.235219 3.282248 2.491597 21 C 2.539164 1.552657 2.474373 3.846087 3.490130 22 H 3.285503 2.177243 3.424925 4.867004 4.175240 23 H 3.262123 2.155820 2.730039 4.081740 4.146106 16 17 18 19 20 16 H 0.000000 17 H 2.493034 0.000000 18 C 3.489915 3.843583 0.000000 19 H 4.178452 4.866336 1.083461 0.000000 20 H 4.141719 4.072429 1.081364 1.743703 0.000000 21 C 2.186233 3.294127 1.558721 2.196388 2.183934 22 H 2.516240 4.216645 2.196527 2.341893 2.908245 23 H 2.490071 3.286929 2.184301 2.905689 2.310105 21 22 23 21 C 0.000000 22 H 1.083632 0.000000 23 H 1.081567 1.743684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417106 -1.158168 -0.197909 2 8 0 2.109149 -0.010421 0.147824 3 6 0 1.432285 1.148131 -0.192996 4 6 0 0.119367 0.772831 -0.851129 5 6 0 0.111974 -0.761854 -0.860534 6 1 0 0.091437 1.197000 -1.844503 7 1 0 0.091217 -1.172041 -1.860331 8 8 0 1.871013 2.227454 0.045257 9 8 0 1.835384 -2.244228 0.045803 10 6 0 -2.342602 -0.640216 -0.647080 11 6 0 -1.108495 -1.289366 -0.054127 12 6 0 -1.090124 1.299657 -0.028108 13 6 0 -2.334509 0.680346 -0.632564 14 1 0 -3.151519 -1.233274 -1.023371 15 1 0 -1.136637 -2.368131 -0.094131 16 1 0 -1.102696 2.379275 -0.046619 17 1 0 -3.135673 1.292020 -0.995354 18 6 0 -0.978568 -0.789570 1.410267 19 1 0 -0.081276 -1.194076 1.863180 20 1 0 -1.821024 -1.162714 1.976288 21 6 0 -0.963851 0.769006 1.425581 22 1 0 -0.057091 1.147614 1.882418 23 1 0 -1.796604 1.147108 2.002945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790085 0.9319627 0.6872894 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 838.6872565134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000801 0.000577 0.000962 Ang= -0.16 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) = -605.718707140 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.000119506 -0.000905420 0.000589891 2 8 -0.000072791 -0.000043280 -0.000057657 3 6 0.000371764 0.000417903 -0.000797099 4 6 0.000015798 -0.000413547 0.001404765 5 6 0.000496006 0.000850720 0.000666269 6 1 0.000011257 0.000092148 -0.000354062 7 1 0.000157780 -0.000128919 -0.000008391 8 8 -0.000151299 -0.000307373 0.000107091 9 8 -0.000037954 0.000578390 -0.000451688 10 6 0.000337479 -0.001571801 0.000207908 11 6 -0.000927187 -0.000720382 -0.000987320 12 6 -0.000439630 0.000437786 -0.000677682 13 6 -0.000010625 0.001594693 -0.000078208 14 1 0.000102634 -0.000017579 -0.000182018 15 1 0.000024433 -0.000153515 -0.000065192 16 1 0.000055016 0.000070102 0.000025833 17 1 0.000106897 0.000034758 -0.000210535 18 6 -0.000199328 0.000240197 0.000263818 19 1 0.000169140 -0.000097543 0.000273246 20 1 -0.000112488 -0.000045302 0.000067844 21 6 -0.000098513 -0.000207187 0.000111477 22 1 0.000159408 0.000182714 0.000234144 23 1 -0.000077301 0.000112437 -0.000082435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594693 RMS 0.000474863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679896 RMS 0.000230603 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -3.40D-05 DEPred=-4.17D-05 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 5.0454D+00 1.4679D-01 Trust test= 8.16D-01 RLast= 4.89D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00541 0.00653 0.01373 0.01956 0.02066 Eigenvalues --- 0.02134 0.02190 0.03023 0.03154 0.03591 Eigenvalues --- 0.04269 0.04389 0.04729 0.04999 0.05052 Eigenvalues --- 0.05236 0.05522 0.05605 0.05902 0.06180 Eigenvalues --- 0.06452 0.07339 0.07781 0.07984 0.08000 Eigenvalues --- 0.08858 0.09153 0.10941 0.11161 0.11341 Eigenvalues --- 0.15369 0.15834 0.16013 0.16418 0.19590 Eigenvalues --- 0.20800 0.22870 0.24847 0.25121 0.26229 Eigenvalues --- 0.27254 0.28219 0.31250 0.33616 0.35305 Eigenvalues --- 0.35341 0.35783 0.36103 0.36664 0.36841 Eigenvalues --- 0.36874 0.37039 0.37478 0.37931 0.38482 Eigenvalues --- 0.43874 0.45895 0.46520 0.51616 0.55528 Eigenvalues --- 0.64036 1.12307 1.17245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.41136413D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83134 0.28552 -0.09020 -0.02666 Iteration 1 RMS(Cart)= 0.00230667 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61560 -0.00006 -0.00019 0.00011 -0.00008 2.61552 R2 2.86560 -0.00007 -0.00006 0.00122 0.00115 2.86676 R3 2.24701 0.00062 -0.00023 0.00012 -0.00012 2.24689 R4 2.61612 -0.00017 0.00005 -0.00014 -0.00009 2.61604 R5 2.86451 0.00011 -0.00011 0.00057 0.00046 2.86497 R6 2.24725 0.00032 -0.00007 0.00000 -0.00008 2.24718 R7 2.90022 -0.00003 0.00009 0.00113 0.00122 2.90144 R8 2.04186 0.00016 0.00004 0.00021 0.00025 2.04211 R9 2.93837 -0.00062 -0.00028 -0.00200 -0.00228 2.93609 R10 2.04255 0.00007 0.00007 0.00008 0.00015 2.04270 R11 2.93857 -0.00080 -0.00020 -0.00189 -0.00209 2.93648 R12 2.86342 0.00026 0.00006 0.00175 0.00181 2.86523 R13 2.49570 -0.00168 0.00005 -0.00254 -0.00249 2.49321 R14 2.02444 -0.00001 -0.00001 0.00002 0.00001 2.02445 R15 2.04067 -0.00015 0.00007 -0.00022 -0.00015 2.04051 R16 2.93433 0.00026 -0.00014 -0.00046 -0.00060 2.93373 R17 2.86430 0.00000 0.00015 0.00140 0.00155 2.86585 R18 2.04062 -0.00007 -0.00002 -0.00013 -0.00015 2.04047 R19 2.93410 0.00022 0.00003 0.00036 0.00040 2.93449 R20 2.02441 -0.00003 0.00005 -0.00005 0.00000 2.02441 R21 2.04744 -0.00029 -0.00033 -0.00020 -0.00053 2.04692 R22 2.04348 0.00004 -0.00003 0.00004 0.00001 2.04349 R23 2.94556 -0.00011 -0.00021 -0.00030 -0.00051 2.94505 R24 2.04777 -0.00030 0.00011 -0.00011 0.00001 2.04777 R25 2.04387 -0.00012 -0.00008 -0.00009 -0.00017 2.04369 A1 1.89944 0.00021 -0.00020 0.00058 0.00036 1.89980 A2 2.12977 -0.00009 0.00001 -0.00028 -0.00025 2.12952 A3 2.25368 -0.00012 0.00029 -0.00030 0.00000 2.25367 A4 1.96926 -0.00015 0.00028 -0.00034 -0.00007 1.96918 A5 1.89987 0.00008 -0.00010 0.00051 0.00038 1.90025 A6 2.12921 0.00002 0.00005 -0.00037 -0.00034 2.12888 A7 2.25395 -0.00010 0.00006 -0.00017 -0.00012 2.25383 A8 1.82804 -0.00001 -0.00006 -0.00006 -0.00012 1.82792 A9 1.90113 -0.00026 -0.00013 -0.00176 -0.00189 1.89924 A10 1.93910 0.00035 0.00014 0.00153 0.00167 1.94076 A11 1.96795 0.00001 0.00022 -0.00142 -0.00120 1.96675 A12 1.91590 -0.00013 0.00013 -0.00002 0.00010 1.91600 A13 1.91082 0.00004 -0.00027 0.00167 0.00140 1.91221 A14 1.82815 -0.00013 0.00014 -0.00070 -0.00057 1.82758 A15 1.89815 -0.00005 0.00032 0.00049 0.00081 1.89896 A16 1.93932 0.00023 -0.00026 0.00172 0.00146 1.94078 A17 1.96627 0.00002 -0.00042 -0.00094 -0.00136 1.96492 A18 1.91752 -0.00005 0.00012 -0.00024 -0.00012 1.91740 A19 1.91333 -0.00002 0.00010 -0.00028 -0.00018 1.91315 A20 2.00323 0.00003 0.00013 -0.00026 -0.00014 2.00309 A21 2.11212 0.00000 0.00010 0.00031 0.00040 2.11252 A22 2.16764 -0.00003 -0.00023 0.00003 -0.00021 2.16744 A23 1.86603 -0.00044 0.00028 -0.00126 -0.00098 1.86506 A24 1.91785 -0.00015 -0.00037 -0.00020 -0.00057 1.91728 A25 1.89041 0.00069 -0.00017 0.00315 0.00297 1.89338 A26 1.97387 0.00005 0.00051 -0.00044 0.00008 1.97395 A27 1.87476 0.00003 -0.00052 -0.00108 -0.00160 1.87316 A28 1.93763 -0.00015 0.00024 -0.00005 0.00019 1.93782 A29 1.86407 -0.00041 0.00025 -0.00143 -0.00118 1.86289 A30 1.91635 -0.00010 -0.00045 0.00036 -0.00009 1.91626 A31 1.89284 0.00058 -0.00023 0.00182 0.00159 1.89443 A32 1.97372 0.00005 0.00050 -0.00011 0.00038 1.97410 A33 1.87601 0.00000 -0.00038 -0.00054 -0.00093 1.87508 A34 1.93766 -0.00010 0.00029 -0.00006 0.00024 1.93790 A35 2.00201 0.00018 0.00005 0.00038 0.00043 2.00244 A36 2.16836 -0.00012 -0.00016 -0.00035 -0.00052 2.16784 A37 2.11267 -0.00006 0.00011 0.00003 0.00014 2.11280 A38 1.92128 0.00015 -0.00042 -0.00007 -0.00049 1.92080 A39 1.89377 0.00015 0.00006 0.00010 0.00017 1.89393 A40 1.90911 -0.00028 0.00022 -0.00030 -0.00009 1.90902 A41 1.87294 -0.00010 0.00016 0.00065 0.00082 1.87375 A42 1.94055 0.00003 -0.00021 -0.00001 -0.00021 1.94034 A43 1.92543 0.00006 0.00018 -0.00036 -0.00018 1.92525 A44 1.90898 -0.00010 0.00009 0.00008 0.00017 1.90915 A45 1.92128 0.00014 0.00018 -0.00034 -0.00016 1.92112 A46 1.89410 0.00007 -0.00032 0.00006 -0.00027 1.89383 A47 1.94056 -0.00005 -0.00013 -0.00010 -0.00023 1.94034 A48 1.92573 -0.00001 0.00001 -0.00009 -0.00007 1.92566 A49 1.87244 -0.00004 0.00017 0.00039 0.00056 1.87299 D1 0.00474 0.00003 0.00153 0.00023 0.00176 0.00650 D2 -3.11263 -0.00021 -0.00350 0.00046 -0.00303 -3.11566 D3 -0.00722 -0.00008 -0.00132 -0.00051 -0.00183 -0.00905 D4 2.09885 -0.00015 -0.00158 -0.00175 -0.00332 2.09553 D5 -2.07676 -0.00006 -0.00141 -0.00069 -0.00210 -2.07886 D6 3.10789 0.00019 0.00416 -0.00076 0.00341 3.11130 D7 -1.06922 0.00011 0.00391 -0.00199 0.00191 -1.06731 D8 1.03835 0.00021 0.00408 -0.00094 0.00314 1.04149 D9 -0.00007 0.00004 -0.00107 0.00016 -0.00091 -0.00098 D10 3.12432 -0.00006 -0.00380 -0.00120 -0.00500 3.11932 D11 -0.00447 -0.00008 0.00017 -0.00047 -0.00030 -0.00478 D12 -2.11397 0.00005 0.00001 0.00213 0.00214 -2.11183 D13 2.06296 -0.00006 0.00035 0.00024 0.00060 2.06356 D14 -3.12726 0.00002 0.00316 0.00102 0.00417 -3.12309 D15 1.04643 0.00015 0.00300 0.00362 0.00661 1.05305 D16 -1.05982 0.00004 0.00334 0.00173 0.00507 -1.05475 D17 0.00687 0.00009 0.00068 0.00057 0.00125 0.00811 D18 -2.05342 0.00022 0.00043 0.00090 0.00133 -2.05209 D19 2.09110 0.00027 0.00051 0.00208 0.00258 2.09368 D20 2.07154 -0.00022 0.00060 -0.00233 -0.00173 2.06980 D21 0.01125 -0.00009 0.00035 -0.00200 -0.00165 0.00961 D22 -2.12742 -0.00004 0.00043 -0.00082 -0.00039 -2.12781 D23 -2.07622 -0.00025 0.00048 -0.00118 -0.00070 -2.07692 D24 2.14668 -0.00012 0.00024 -0.00085 -0.00061 2.14607 D25 0.00801 -0.00007 0.00031 0.00033 0.00064 0.00865 D26 -2.97890 -0.00027 0.00006 -0.00178 -0.00172 -2.98062 D27 1.15823 -0.00001 -0.00043 -0.00096 -0.00139 1.15684 D28 -0.96176 -0.00019 -0.00037 -0.00225 -0.00262 -0.96439 D29 -0.96526 -0.00015 0.00015 -0.00098 -0.00083 -0.96609 D30 -3.11130 0.00010 -0.00035 -0.00016 -0.00051 -3.11181 D31 1.05188 -0.00008 -0.00029 -0.00145 -0.00174 1.05015 D32 1.20375 -0.00020 0.00032 -0.00165 -0.00134 1.20242 D33 -0.94230 0.00005 -0.00017 -0.00083 -0.00101 -0.94330 D34 -3.06229 -0.00013 -0.00012 -0.00212 -0.00224 -3.06453 D35 2.96822 0.00020 -0.00048 0.00080 0.00031 2.96853 D36 -1.16661 -0.00010 0.00010 -0.00065 -0.00055 -1.16716 D37 0.95273 0.00005 0.00006 0.00114 0.00121 0.95394 D38 0.95334 0.00025 -0.00057 0.00079 0.00022 0.95356 D39 3.10169 -0.00005 0.00001 -0.00065 -0.00063 3.10106 D40 -1.06215 0.00011 -0.00002 0.00114 0.00112 -1.06103 D41 -1.21636 0.00028 -0.00019 0.00232 0.00213 -1.21422 D42 0.93200 -0.00002 0.00040 0.00088 0.00128 0.93327 D43 3.05134 0.00013 0.00036 0.00267 0.00303 3.05437 D44 -1.01239 -0.00038 0.00030 -0.00138 -0.00108 -1.01347 D45 -3.12555 0.00007 0.00025 -0.00001 0.00024 -3.12531 D46 1.01355 0.00022 -0.00002 0.00110 0.00108 1.01463 D47 2.14934 -0.00044 0.00059 -0.00491 -0.00432 2.14502 D48 0.03618 0.00001 0.00054 -0.00354 -0.00300 0.03318 D49 -2.10791 0.00015 0.00027 -0.00242 -0.00216 -2.11007 D50 0.00239 0.00000 0.00023 0.00036 0.00059 0.00298 D51 -3.12064 -0.00006 0.00038 -0.00342 -0.00303 -3.12367 D52 3.12312 0.00007 -0.00005 0.00401 0.00396 3.12708 D53 0.00009 0.00001 0.00010 0.00024 0.00033 0.00042 D54 -1.08737 -0.00011 -0.00004 -0.00261 -0.00266 -1.09003 D55 -3.13217 -0.00017 -0.00004 -0.00342 -0.00347 -3.13564 D56 1.04974 -0.00016 -0.00043 -0.00286 -0.00330 1.04644 D57 -3.09716 0.00004 -0.00002 -0.00217 -0.00219 -3.09935 D58 1.14122 -0.00002 -0.00002 -0.00298 -0.00299 1.13823 D59 -0.96005 -0.00001 -0.00041 -0.00242 -0.00282 -0.96288 D60 1.01974 0.00005 -0.00046 -0.00086 -0.00132 1.01841 D61 -1.02507 0.00000 -0.00046 -0.00167 -0.00213 -1.02720 D62 -3.12634 0.00000 -0.00085 -0.00111 -0.00196 -3.12830 D63 1.01255 0.00034 -0.00051 0.00084 0.00033 1.01288 D64 -2.14696 0.00040 -0.00066 0.00448 0.00382 -2.14314 D65 3.12242 -0.00003 -0.00060 0.00025 -0.00035 3.12207 D66 -0.03708 0.00002 -0.00075 0.00389 0.00314 -0.03394 D67 -1.01584 -0.00012 -0.00017 -0.00029 -0.00046 -1.01630 D68 2.10784 -0.00007 -0.00033 0.00335 0.00303 2.11087 D69 -1.05465 0.00014 -0.00021 -0.00034 -0.00055 -1.05520 D70 1.08239 0.00010 -0.00019 -0.00063 -0.00082 1.08156 D71 3.12678 0.00017 -0.00008 -0.00032 -0.00040 3.12638 D72 0.95471 -0.00005 -0.00023 -0.00137 -0.00160 0.95311 D73 3.09175 -0.00009 -0.00022 -0.00166 -0.00188 3.08987 D74 -1.14704 -0.00002 -0.00011 -0.00135 -0.00146 -1.14850 D75 3.12169 -0.00005 0.00032 -0.00192 -0.00161 3.12008 D76 -1.02446 -0.00009 0.00033 -0.00221 -0.00188 -1.02634 D77 1.01993 -0.00002 0.00044 -0.00190 -0.00146 1.01847 D78 0.00417 0.00003 0.00047 0.00237 0.00284 0.00701 D79 -2.12130 -0.00004 0.00027 0.00280 0.00308 -2.11822 D80 2.08649 0.00005 0.00014 0.00244 0.00258 2.08907 D81 2.12972 0.00005 -0.00005 0.00208 0.00203 2.13175 D82 0.00425 -0.00002 -0.00024 0.00251 0.00227 0.00653 D83 -2.07114 0.00007 -0.00038 0.00215 0.00177 -2.06937 D84 -2.07765 -0.00002 0.00014 0.00265 0.00280 -2.07485 D85 2.08007 -0.00009 -0.00005 0.00309 0.00304 2.08311 D86 0.00468 0.00000 -0.00019 0.00272 0.00253 0.00721 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.012176 0.001800 NO RMS Displacement 0.002305 0.001200 NO Predicted change in Energy=-1.584311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333181 1.591725 -2.369099 2 8 0 -2.023159 0.444976 -2.722019 3 6 0 -1.348979 -0.714421 -2.378952 4 6 0 -0.039526 -0.341332 -1.712152 5 6 0 -0.024811 1.193972 -1.712347 6 1 0 0.774939 -0.766014 -2.281424 7 1 0 0.792975 1.601160 -2.290168 8 8 0 -1.804679 -1.792898 -2.587073 9 8 0 -1.774859 2.678265 -2.564247 10 6 0 1.265391 1.069236 0.385287 11 6 0 0.054365 1.721301 -0.252786 12 6 0 0.016945 -0.867476 -0.251329 13 6 0 1.245671 -0.249961 0.388048 14 1 0 2.052745 1.660342 0.807582 15 1 0 0.105818 2.799865 -0.254858 16 1 0 0.036846 -1.947062 -0.252034 17 1 0 2.014621 -0.862906 0.813069 18 6 0 -1.198131 1.224819 0.518514 19 1 0 -2.096078 1.632277 0.070236 20 1 0 -1.146572 1.596551 1.532673 21 6 0 -1.224059 -0.333413 0.514231 22 1 0 -2.132451 -0.708493 0.057718 23 1 0 -1.192304 -0.712549 1.526574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384073 0.000000 3 C 2.306221 1.384346 0.000000 4 C 2.416988 2.360701 1.516075 0.000000 5 C 1.517024 2.360895 2.416556 1.535375 0.000000 6 H 3.163983 3.080580 2.126782 1.080638 2.192030 7 H 2.127642 3.074715 3.155593 2.190990 1.080951 8 O 3.424251 2.252559 1.189155 2.447099 3.585313 9 O 1.189005 2.252582 3.424329 3.585445 2.447759 10 C 3.822592 4.567232 4.202068 2.844602 2.465816 11 C 2.533940 3.470191 3.524584 2.528443 1.553919 12 C 3.515034 3.462494 2.532973 1.553712 2.527031 13 C 4.200493 4.565162 3.821546 2.463924 2.847934 14 H 4.643329 5.527042 5.231178 3.838406 3.299058 15 H 2.828486 4.020563 4.356422 3.465826 2.172609 16 H 4.345337 4.008278 2.822002 2.171670 3.464450 17 H 5.230601 5.523682 4.639488 3.296711 3.842884 18 C 2.913960 3.433639 3.489801 2.961598 2.520787 19 H 2.556171 3.035076 3.473279 3.361762 2.767645 20 H 3.906235 4.494100 4.547787 3.938253 3.456960 21 C 3.468667 3.423122 2.920835 2.521897 2.954445 22 H 3.437918 3.011540 2.559536 2.765427 3.345841 23 H 4.528332 4.481152 3.908667 3.457752 3.935539 6 7 8 9 10 6 H 0.000000 7 H 2.367259 0.000000 8 O 2.793266 4.284342 0.000000 9 O 4.294708 2.798044 4.471321 0.000000 10 C 3.274146 2.768425 5.143157 4.531208 0.000000 11 C 3.289580 2.170462 4.610264 3.099144 1.516216 12 C 2.169363 3.294427 3.103292 4.597003 2.390554 13 C 2.759344 3.287008 4.531736 5.139471 1.319347 14 H 4.130612 3.344634 6.190983 5.201534 1.071292 15 H 4.155741 2.459993 5.493878 2.980773 2.179329 16 H 2.461317 4.161202 2.977816 5.479257 3.318668 17 H 3.334979 4.146579 5.197393 6.189210 2.116014 18 C 3.961827 3.463355 4.372549 3.456666 2.472022 19 H 4.418692 3.730831 4.344886 2.852678 3.422827 20 H 4.880702 4.286721 5.375293 4.283644 2.722521 21 C 3.463931 3.959249 3.476392 4.341729 2.860316 22 H 3.731998 4.405132 2.877202 4.297989 3.848760 23 H 4.286462 4.884885 4.297005 5.345260 3.243078 11 12 13 14 15 11 C 0.000000 12 C 2.589048 0.000000 13 C 2.390765 1.516540 0.000000 14 H 2.263100 3.414036 2.115807 0.000000 15 H 1.079792 3.668419 3.318740 2.493555 0.000000 16 H 3.668405 1.079770 2.179705 4.266146 4.747429 17 H 3.414202 2.263552 1.071274 2.523542 4.266133 18 C 1.552463 2.539048 2.857300 3.292634 2.186128 19 H 2.176390 3.288927 3.848521 4.213930 2.513422 20 H 2.155383 3.256972 3.231501 3.281076 2.492331 21 C 2.538608 1.552867 2.474359 3.846890 3.489627 22 H 3.283669 2.177313 3.425066 4.867191 4.173264 23 H 3.262503 2.155742 2.730192 4.083859 4.146766 16 17 18 19 20 16 H 0.000000 17 H 2.494280 0.000000 18 C 3.489948 3.842802 0.000000 19 H 4.179102 4.865756 1.083183 0.000000 20 H 4.140392 4.069385 1.081371 1.744008 0.000000 21 C 2.186528 3.295256 1.558453 2.195789 2.183573 22 H 2.517111 4.218128 2.196129 2.341087 2.908725 23 H 2.489634 3.288778 2.183944 2.904469 2.309560 21 22 23 21 C 0.000000 22 H 1.083636 0.000000 23 H 1.081476 1.743970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418256 -1.157909 -0.195707 2 8 0 2.111140 -0.009836 0.147072 3 6 0 1.433576 1.148261 -0.193712 4 6 0 0.119446 0.772654 -0.849810 5 6 0 0.112184 -0.762678 -0.858527 6 1 0 0.092912 1.195221 -1.844049 7 1 0 0.091270 -1.171991 -1.858767 8 8 0 1.870839 2.227625 0.046839 9 8 0 1.838621 -2.243580 0.045835 10 6 0 -2.341705 -0.639622 -0.649888 11 6 0 -1.108286 -1.289368 -0.053721 12 6 0 -1.089456 1.299486 -0.028211 13 6 0 -2.333346 0.679617 -0.635165 14 1 0 -3.148733 -1.232229 -1.030926 15 1 0 -1.136264 -2.368044 -0.094063 16 1 0 -1.101648 2.379025 -0.046908 17 1 0 -3.132670 1.291100 -1.002315 18 6 0 -0.984722 -0.789694 1.410929 19 1 0 -0.090213 -1.195420 1.867574 20 1 0 -1.830694 -1.160974 1.972931 21 6 0 -0.967215 0.768588 1.425956 22 1 0 -0.060551 1.145418 1.884460 23 1 0 -1.800606 1.148216 2.001225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790231 0.9309996 0.6868964 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 838.5628909046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000500 -0.000065 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) = -605.718723788 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.000669626 -0.000876106 0.000047058 2 8 0.000073442 -0.000026514 0.000028333 3 6 -0.000029728 0.000461375 0.000078380 4 6 -0.000119595 0.000030871 0.000506118 5 6 0.000015389 0.000237658 0.000475987 6 1 0.000094752 0.000063778 -0.000131113 7 1 -0.000041497 -0.000008157 -0.000052788 8 8 -0.000013453 -0.000442475 -0.000154474 9 8 -0.000174822 0.000693201 -0.000143461 10 6 0.000236401 0.000231979 -0.000145821 11 6 -0.000260919 -0.000638954 -0.000293143 12 6 -0.000156271 0.000525372 -0.000092004 13 6 -0.000033381 -0.000258892 -0.000308240 14 1 0.000003071 0.000050609 -0.000070647 15 1 0.000061927 -0.000073778 0.000050140 16 1 0.000084730 0.000018498 0.000129908 17 1 0.000021741 -0.000049615 -0.000120348 18 6 -0.000191514 0.000227204 -0.000062347 19 1 -0.000085832 -0.000015066 0.000228133 20 1 -0.000124139 0.000033869 0.000005138 21 6 -0.000059017 -0.000378028 -0.000181885 22 1 0.000145207 0.000141943 0.000254192 23 1 -0.000116117 0.000051225 -0.000047116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876106 RMS 0.000254936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721951 RMS 0.000135305 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -1.66D-05 DEPred=-1.58D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D+00 6.8930D-02 Trust test= 1.05D+00 RLast= 2.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00540 0.00680 0.01361 0.01891 0.02076 Eigenvalues --- 0.02119 0.02218 0.03034 0.03132 0.03591 Eigenvalues --- 0.04246 0.04362 0.04662 0.04986 0.05190 Eigenvalues --- 0.05263 0.05523 0.05603 0.05857 0.06202 Eigenvalues --- 0.06587 0.07188 0.07795 0.07982 0.08019 Eigenvalues --- 0.09078 0.09553 0.10883 0.11254 0.12038 Eigenvalues --- 0.13873 0.15837 0.16013 0.16403 0.19595 Eigenvalues --- 0.20825 0.22815 0.24452 0.25077 0.25794 Eigenvalues --- 0.27036 0.28245 0.31365 0.34149 0.35303 Eigenvalues --- 0.35343 0.35736 0.36634 0.36672 0.36845 Eigenvalues --- 0.36858 0.37082 0.37430 0.38080 0.38668 Eigenvalues --- 0.41188 0.45994 0.47830 0.51280 0.54687 Eigenvalues --- 0.65015 1.12422 1.16259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.12694855D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32304 -0.23822 -0.17148 0.06367 0.02299 Iteration 1 RMS(Cart)= 0.00200905 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61552 -0.00005 0.00009 -0.00008 0.00001 2.61553 R2 2.86676 -0.00038 0.00033 -0.00079 -0.00046 2.86630 R3 2.24689 0.00072 0.00016 0.00027 0.00043 2.24732 R4 2.61604 -0.00015 -0.00009 0.00005 -0.00005 2.61599 R5 2.86497 -0.00002 0.00022 -0.00027 -0.00005 2.86491 R6 2.24718 0.00043 0.00005 0.00022 0.00027 2.24744 R7 2.90144 -0.00015 0.00033 -0.00023 0.00010 2.90153 R8 2.04211 0.00012 0.00007 0.00017 0.00024 2.04235 R9 2.93609 -0.00033 -0.00074 -0.00053 -0.00126 2.93483 R10 2.04270 -0.00001 0.00001 -0.00008 -0.00007 2.04263 R11 2.93648 -0.00045 -0.00077 -0.00042 -0.00119 2.93529 R12 2.86523 -0.00008 0.00048 0.00012 0.00060 2.86583 R13 2.49321 -0.00003 -0.00093 0.00092 -0.00001 2.49319 R14 2.02445 0.00000 0.00001 -0.00003 -0.00002 2.02443 R15 2.04051 -0.00007 -0.00011 -0.00002 -0.00013 2.04038 R16 2.93373 0.00029 -0.00002 0.00010 0.00009 2.93382 R17 2.86585 -0.00027 0.00036 -0.00012 0.00024 2.86608 R18 2.04047 -0.00002 -0.00003 -0.00003 -0.00006 2.04041 R19 2.93449 0.00009 0.00009 -0.00033 -0.00024 2.93425 R20 2.02441 0.00000 -0.00004 0.00004 -0.00001 2.02441 R21 2.04692 -0.00003 0.00005 -0.00026 -0.00021 2.04671 R22 2.04349 0.00001 0.00003 0.00002 0.00005 2.04355 R23 2.94505 0.00012 -0.00001 0.00006 0.00005 2.94510 R24 2.04777 -0.00028 -0.00010 -0.00027 -0.00037 2.04740 R25 2.04369 -0.00007 -0.00002 -0.00014 -0.00016 2.04354 A1 1.89980 0.00013 0.00030 -0.00022 0.00009 1.89989 A2 2.12952 0.00002 -0.00010 0.00028 0.00017 2.12969 A3 2.25367 -0.00015 -0.00023 -0.00002 -0.00026 2.25342 A4 1.96918 -0.00008 -0.00024 0.00025 0.00003 1.96921 A5 1.90025 -0.00004 0.00018 -0.00033 -0.00012 1.90012 A6 2.12888 0.00014 -0.00012 0.00054 0.00044 2.12931 A7 2.25383 -0.00011 -0.00011 -0.00020 -0.00029 2.25353 A8 1.82792 0.00002 0.00001 0.00003 0.00004 1.82796 A9 1.89924 -0.00008 -0.00054 -0.00019 -0.00073 1.89851 A10 1.94076 0.00010 0.00042 0.00107 0.00149 1.94225 A11 1.96675 -0.00003 -0.00057 -0.00020 -0.00077 1.96597 A12 1.91600 0.00000 -0.00008 0.00000 -0.00008 1.91592 A13 1.91221 -0.00001 0.00072 -0.00064 0.00008 1.91230 A14 1.82758 -0.00003 -0.00030 0.00027 -0.00002 1.82755 A15 1.89896 -0.00012 -0.00002 -0.00053 -0.00055 1.89841 A16 1.94078 0.00011 0.00057 0.00076 0.00133 1.94211 A17 1.96492 0.00003 -0.00017 -0.00014 -0.00031 1.96460 A18 1.91740 0.00000 -0.00015 0.00015 0.00000 1.91741 A19 1.91315 0.00000 0.00007 -0.00047 -0.00039 1.91276 A20 2.00309 -0.00009 -0.00017 -0.00029 -0.00046 2.00263 A21 2.11252 -0.00001 0.00002 -0.00023 -0.00021 2.11231 A22 2.16744 0.00010 0.00017 0.00054 0.00071 2.16815 A23 1.86506 -0.00027 -0.00040 -0.00169 -0.00209 1.86297 A24 1.91728 -0.00002 0.00008 0.00017 0.00024 1.91752 A25 1.89338 0.00024 0.00104 0.00043 0.00147 1.89485 A26 1.97395 -0.00008 -0.00043 -0.00036 -0.00079 1.97316 A27 1.87316 0.00024 -0.00010 0.00142 0.00133 1.87448 A28 1.93782 -0.00010 -0.00014 0.00002 -0.00012 1.93770 A29 1.86289 -0.00027 -0.00047 -0.00142 -0.00189 1.86100 A30 1.91626 0.00004 0.00030 0.00035 0.00065 1.91691 A31 1.89443 0.00018 0.00065 -0.00019 0.00046 1.89489 A32 1.97410 -0.00010 -0.00032 -0.00053 -0.00086 1.97325 A33 1.87508 0.00024 0.00001 0.00179 0.00180 1.87688 A34 1.93790 -0.00008 -0.00015 -0.00002 -0.00016 1.93773 A35 2.00244 0.00001 0.00008 -0.00011 -0.00004 2.00241 A36 2.16784 0.00006 0.00000 0.00040 0.00040 2.16824 A37 2.11280 -0.00006 -0.00007 -0.00027 -0.00033 2.11247 A38 1.92080 0.00018 0.00012 0.00059 0.00071 1.92151 A39 1.89393 0.00008 0.00011 0.00003 0.00014 1.89407 A40 1.90902 -0.00020 -0.00026 -0.00022 -0.00049 1.90853 A41 1.87375 -0.00012 0.00009 -0.00060 -0.00052 1.87324 A42 1.94034 0.00002 0.00006 -0.00005 0.00001 1.94034 A43 1.92525 0.00005 -0.00010 0.00026 0.00016 1.92541 A44 1.90915 -0.00003 -0.00004 0.00018 0.00014 1.90929 A45 1.92112 0.00011 -0.00015 0.00047 0.00032 1.92143 A46 1.89383 0.00005 0.00021 0.00010 0.00032 1.89415 A47 1.94034 -0.00005 -0.00005 -0.00026 -0.00030 1.94003 A48 1.92566 -0.00002 -0.00001 -0.00008 -0.00008 1.92557 A49 1.87299 -0.00006 0.00003 -0.00041 -0.00038 1.87262 D1 0.00650 -0.00002 -0.00083 0.00031 -0.00052 0.00598 D2 -3.11566 -0.00004 0.00079 -0.00131 -0.00052 -3.11618 D3 -0.00905 0.00004 0.00046 0.00017 0.00063 -0.00842 D4 2.09553 0.00000 0.00009 -0.00011 -0.00003 2.09550 D5 -2.07886 0.00000 0.00052 -0.00056 -0.00004 -2.07890 D6 3.11130 0.00005 -0.00130 0.00194 0.00064 3.11194 D7 -1.06731 0.00001 -0.00167 0.00166 -0.00001 -1.06732 D8 1.04149 0.00001 -0.00124 0.00121 -0.00002 1.04147 D9 -0.00098 0.00000 0.00083 -0.00066 0.00017 -0.00081 D10 3.11932 0.00010 0.00093 0.00027 0.00121 3.12053 D11 -0.00478 0.00002 -0.00049 0.00072 0.00023 -0.00454 D12 -2.11183 0.00009 0.00045 0.00104 0.00149 -2.11034 D13 2.06356 0.00009 -0.00037 0.00129 0.00093 2.06448 D14 -3.12309 -0.00009 -0.00060 -0.00031 -0.00091 -3.12399 D15 1.05305 -0.00003 0.00034 0.00001 0.00035 1.05339 D16 -1.05475 -0.00003 -0.00047 0.00025 -0.00022 -1.05497 D17 0.00811 -0.00004 0.00002 -0.00052 -0.00051 0.00761 D18 -2.05209 0.00011 0.00031 0.00002 0.00033 -2.05176 D19 2.09368 0.00008 0.00045 0.00060 0.00105 2.09473 D20 2.06980 -0.00013 -0.00092 -0.00084 -0.00176 2.06805 D21 0.00961 0.00001 -0.00063 -0.00030 -0.00092 0.00868 D22 -2.12781 -0.00002 -0.00049 0.00029 -0.00021 -2.12802 D23 -2.07692 -0.00017 -0.00044 -0.00180 -0.00224 -2.07916 D24 2.14607 -0.00002 -0.00014 -0.00126 -0.00141 2.14466 D25 0.00865 -0.00005 -0.00001 -0.00068 -0.00069 0.00796 D26 -2.98062 -0.00028 -0.00056 -0.00142 -0.00198 -2.98261 D27 1.15684 -0.00001 -0.00006 -0.00009 -0.00015 1.15669 D28 -0.96439 -0.00005 -0.00047 -0.00016 -0.00064 -0.96502 D29 -0.96609 -0.00020 -0.00035 -0.00076 -0.00111 -0.96720 D30 -3.11181 0.00007 0.00015 0.00057 0.00072 -3.11109 D31 1.05015 0.00003 -0.00026 0.00050 0.00023 1.05038 D32 1.20242 -0.00024 -0.00063 -0.00145 -0.00208 1.20034 D33 -0.94330 0.00003 -0.00013 -0.00012 -0.00025 -0.94355 D34 -3.06453 -0.00001 -0.00054 -0.00019 -0.00073 -3.06527 D35 2.96853 0.00029 0.00034 0.00255 0.00289 2.97141 D36 -1.16716 0.00001 -0.00039 0.00115 0.00076 -1.16640 D37 0.95394 0.00003 0.00014 0.00155 0.00169 0.95563 D38 0.95356 0.00026 0.00046 0.00168 0.00214 0.95569 D39 3.10106 -0.00002 -0.00027 0.00028 0.00001 3.10107 D40 -1.06103 0.00001 0.00026 0.00068 0.00094 -1.06009 D41 -1.21422 0.00022 0.00073 0.00207 0.00279 -1.21143 D42 0.93327 -0.00006 0.00000 0.00067 0.00067 0.93394 D43 3.05437 -0.00004 0.00053 0.00107 0.00160 3.05596 D44 -1.01347 -0.00023 -0.00052 -0.00103 -0.00156 -1.01502 D45 -3.12531 0.00002 -0.00009 0.00012 0.00003 -3.12527 D46 1.01463 0.00003 0.00043 -0.00068 -0.00025 1.01439 D47 2.14502 -0.00022 -0.00157 -0.00229 -0.00385 2.14116 D48 0.03318 0.00003 -0.00114 -0.00113 -0.00226 0.03091 D49 -2.11007 0.00004 -0.00061 -0.00193 -0.00254 -2.11261 D50 0.00298 -0.00002 0.00000 -0.00027 -0.00028 0.00270 D51 -3.12367 0.00000 -0.00107 -0.00169 -0.00276 -3.12644 D52 3.12708 -0.00003 0.00108 0.00101 0.00209 3.12917 D53 0.00042 -0.00001 0.00000 -0.00040 -0.00039 0.00003 D54 -1.09003 -0.00005 -0.00061 -0.00095 -0.00156 -1.09159 D55 -3.13564 -0.00005 -0.00085 -0.00058 -0.00142 -3.13706 D56 1.04644 -0.00004 -0.00063 -0.00078 -0.00141 1.04503 D57 -3.09935 0.00003 -0.00062 0.00008 -0.00055 -3.09989 D58 1.13823 0.00002 -0.00086 0.00045 -0.00041 1.13782 D59 -0.96288 0.00004 -0.00064 0.00025 -0.00039 -0.96327 D60 1.01841 0.00003 0.00007 -0.00045 -0.00038 1.01803 D61 -1.02720 0.00002 -0.00016 -0.00008 -0.00024 -1.02744 D62 -3.12830 0.00004 0.00005 -0.00028 -0.00023 -3.12853 D63 1.01288 0.00021 0.00046 0.00131 0.00177 1.01465 D64 -2.14314 0.00019 0.00149 0.00268 0.00417 -2.13896 D65 3.12207 0.00002 0.00032 0.00046 0.00078 3.12286 D66 -0.03394 0.00000 0.00136 0.00183 0.00319 -0.03075 D67 -1.01630 0.00002 -0.00007 0.00136 0.00130 -1.01500 D68 2.11087 0.00000 0.00097 0.00273 0.00370 2.11457 D69 -1.05520 0.00008 -0.00007 -0.00048 -0.00056 -1.05575 D70 1.08156 0.00007 -0.00025 -0.00038 -0.00064 1.08093 D71 3.12638 0.00009 -0.00017 -0.00055 -0.00073 3.12565 D72 0.95311 -0.00002 -0.00029 -0.00131 -0.00160 0.95151 D73 3.08987 -0.00003 -0.00047 -0.00121 -0.00168 3.08819 D74 -1.14850 -0.00001 -0.00039 -0.00138 -0.00177 -1.15027 D75 3.12008 -0.00004 -0.00078 -0.00078 -0.00156 3.11852 D76 -1.02634 -0.00005 -0.00096 -0.00068 -0.00164 -1.02798 D77 1.01847 -0.00003 -0.00088 -0.00085 -0.00173 1.01674 D78 0.00701 -0.00001 0.00054 0.00064 0.00118 0.00819 D79 -2.11822 -0.00010 0.00079 0.00011 0.00089 -2.11733 D80 2.08907 0.00002 0.00078 0.00083 0.00161 2.09068 D81 2.13175 0.00009 0.00055 0.00120 0.00176 2.13351 D82 0.00653 0.00001 0.00080 0.00067 0.00146 0.00799 D83 -2.06937 0.00012 0.00079 0.00139 0.00218 -2.06719 D84 -2.07485 -0.00001 0.00064 0.00059 0.00122 -2.07362 D85 2.08311 -0.00010 0.00088 0.00005 0.00093 2.08404 D86 0.00721 0.00002 0.00087 0.00077 0.00165 0.00886 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.010378 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-5.738926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331656 1.591620 -2.370814 2 8 0 -2.021404 0.445000 -2.724622 3 6 0 -1.348365 -0.714526 -2.379857 4 6 0 -0.040212 -0.341555 -1.710511 5 6 0 -0.025207 1.193797 -1.710848 6 1 0 0.774962 -0.765730 -2.279388 7 1 0 0.793692 1.600442 -2.287406 8 8 0 -1.803202 -1.793255 -2.589364 9 8 0 -1.772226 2.678555 -2.567640 10 6 0 1.265577 1.069516 0.383905 11 6 0 0.052657 1.721051 -0.251862 12 6 0 0.015761 -0.867228 -0.250209 13 6 0 1.246013 -0.249677 0.386491 14 1 0 2.054345 1.661254 0.802636 15 1 0 0.104309 2.799537 -0.253736 16 1 0 0.036215 -1.946771 -0.250044 17 1 0 2.016839 -0.862973 0.807577 18 6 0 -1.199277 1.224791 0.520581 19 1 0 -2.097852 1.632485 0.074043 20 1 0 -1.146638 1.596075 1.534879 21 6 0 -1.225196 -0.333464 0.515373 22 1 0 -2.133584 -0.707902 0.058794 23 1 0 -1.194025 -0.713076 1.527467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384077 0.000000 3 C 2.306224 1.384322 0.000000 4 C 2.416814 2.360553 1.516046 0.000000 5 C 1.516782 2.360771 2.416613 1.535425 0.000000 6 H 3.162799 3.079572 2.126319 1.080766 2.191633 7 H 2.127002 3.074243 3.155319 2.190789 1.080914 8 O 3.424543 2.252930 1.189296 2.447029 3.585462 9 O 1.189231 2.252887 3.424605 3.585471 2.447586 10 C 3.821869 4.566968 4.201652 2.843023 2.463647 11 C 2.534369 3.470529 3.524664 2.527968 1.553287 12 C 3.515455 3.463337 2.533684 1.553044 2.526453 13 C 4.199700 4.564824 3.820937 2.461754 2.845777 14 H 4.641189 5.525627 5.229821 3.835925 3.295551 15 H 2.828971 4.020917 4.356523 3.465478 2.172176 16 H 4.346142 4.009726 2.823401 2.171526 3.464230 17 H 5.228729 5.522194 4.637496 3.293039 3.839625 18 C 2.917577 3.437341 3.492237 2.962202 2.521643 19 H 2.562431 3.041133 3.477329 3.363829 2.770224 20 H 3.910075 4.498170 4.550245 3.938418 3.457481 21 C 3.470930 3.426007 2.922796 2.521668 2.954414 22 H 3.440041 3.014825 2.561958 2.765295 3.345646 23 H 4.530691 4.483967 3.910371 3.457429 3.935605 6 7 8 9 10 6 H 0.000000 7 H 2.366261 0.000000 8 O 2.792637 4.283949 0.000000 9 O 4.293525 2.797283 4.471969 0.000000 10 C 3.271385 2.764138 5.143266 4.530879 0.000000 11 C 3.288870 2.169589 4.610691 3.099974 1.516533 12 C 2.168929 3.293136 3.104480 4.597821 2.390631 13 C 2.755923 3.282874 4.531673 5.139183 1.319341 14 H 4.126252 3.337859 6.190313 5.199645 1.071282 15 H 4.155018 2.459449 5.494315 2.981639 2.179014 16 H 2.461472 4.160209 2.979839 5.480452 3.318315 17 H 3.328824 4.140462 5.195897 6.188015 2.116225 18 C 3.962275 3.463789 4.375509 3.461042 2.473519 19 H 4.420762 3.733429 4.349281 2.859857 3.424266 20 H 4.880502 4.286579 5.378476 4.288797 2.724112 21 C 3.463838 3.958721 3.479148 4.344706 2.861746 22 H 3.732302 4.404776 2.880951 4.300793 3.849572 23 H 4.286237 4.884327 4.299556 5.348586 3.245769 11 12 13 14 15 11 C 0.000000 12 C 2.588542 0.000000 13 C 2.390683 1.516666 0.000000 14 H 2.263250 3.414313 2.116185 0.000000 15 H 1.079724 3.667836 3.318296 2.492840 0.000000 16 H 3.667860 1.079738 2.179201 4.266009 4.746798 17 H 3.414324 2.263458 1.071270 2.524511 4.265928 18 C 1.552509 2.539090 2.858580 3.294862 2.186031 19 H 2.176866 3.289538 3.849882 4.215734 2.513755 20 H 2.155544 3.256619 3.232704 3.284315 2.492455 21 C 2.538226 1.552738 2.475986 3.849262 3.489242 22 H 3.282677 2.177281 3.426227 4.868774 4.172286 23 H 3.262699 2.155801 2.733195 4.088366 4.146904 16 17 18 19 20 16 H 0.000000 17 H 2.493201 0.000000 18 C 3.489858 3.845066 0.000000 19 H 4.179755 4.867860 1.083073 0.000000 20 H 4.139668 4.072281 1.081398 1.743610 0.000000 21 C 2.186271 3.297962 1.558479 2.195736 2.183732 22 H 2.517579 4.220277 2.195787 2.340710 2.908814 23 H 2.488984 3.293989 2.183844 2.903619 2.309649 21 22 23 21 C 0.000000 22 H 1.083438 0.000000 23 H 1.081393 1.743502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418564 -1.158056 -0.195605 2 8 0 2.111806 -0.010093 0.146834 3 6 0 1.434060 1.148115 -0.193110 4 6 0 0.119301 0.772587 -0.847927 5 6 0 0.111799 -0.762796 -0.856485 6 1 0 0.093138 1.194334 -1.842663 7 1 0 0.090219 -1.171883 -1.856763 8 8 0 1.871805 2.227748 0.046046 9 8 0 1.839230 -2.244102 0.044842 10 6 0 -2.340321 -0.639827 -0.652667 11 6 0 -1.108349 -1.289001 -0.052092 12 6 0 -1.089691 1.299359 -0.027687 13 6 0 -2.331765 0.679411 -0.638582 14 1 0 -3.144989 -1.233092 -1.037624 15 1 0 -1.136698 -2.367608 -0.092166 16 1 0 -1.102757 2.378851 -0.046668 17 1 0 -3.128567 1.291221 -1.010621 18 6 0 -0.987532 -0.789100 1.412758 19 1 0 -0.094586 -1.195025 1.872017 20 1 0 -1.834899 -1.159651 1.973189 21 6 0 -0.969107 0.769207 1.426752 22 1 0 -0.062832 1.145427 1.886057 23 1 0 -1.802513 1.149599 2.001337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784873 0.9306060 0.6867838 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 838.4871677640 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 0.000266 0.000048 Ang= 0.03 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) = -605.718732020 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000405874 -0.000454282 0.000120960 2 8 -0.000013690 -0.000036585 -0.000016636 3 6 -0.000024193 0.000224394 0.000081855 4 6 -0.000094082 0.000062764 0.000079313 5 6 -0.000117018 0.000133492 0.000175005 6 1 0.000042776 0.000051576 -0.000067704 7 1 -0.000006384 0.000002519 -0.000063899 8 8 -0.000010811 -0.000137732 -0.000088184 9 8 -0.000072036 0.000270371 -0.000095168 10 6 0.000013493 0.000231169 -0.000058279 11 6 -0.000052743 -0.000449722 -0.000050263 12 6 -0.000015195 0.000389670 0.000010032 13 6 -0.000095552 -0.000246950 -0.000109877 14 1 0.000002104 0.000005128 -0.000011401 15 1 0.000032054 -0.000003427 0.000017043 16 1 0.000042362 -0.000017809 0.000066063 17 1 0.000005355 -0.000018027 -0.000034458 18 6 0.000040988 0.000099072 -0.000094678 19 1 -0.000102436 0.000028773 0.000054990 20 1 -0.000056174 0.000013069 -0.000003079 21 6 0.000068459 -0.000218274 -0.000048344 22 1 0.000070884 0.000047812 0.000116267 23 1 -0.000064034 0.000022997 0.000020443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454282 RMS 0.000136251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289552 RMS 0.000058407 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -8.23D-06 DEPred=-5.74D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 5.0454D+00 4.4703D-02 Trust test= 1.43D+00 RLast= 1.49D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00578 0.00689 0.01327 0.01854 0.02071 Eigenvalues --- 0.02117 0.02215 0.03027 0.03130 0.03605 Eigenvalues --- 0.04187 0.04303 0.04542 0.04978 0.05204 Eigenvalues --- 0.05270 0.05553 0.05646 0.05785 0.06206 Eigenvalues --- 0.06630 0.07447 0.07784 0.07980 0.08020 Eigenvalues --- 0.09067 0.09484 0.10110 0.11153 0.11277 Eigenvalues --- 0.13836 0.15860 0.16012 0.16403 0.19610 Eigenvalues --- 0.20761 0.22176 0.24131 0.25084 0.25855 Eigenvalues --- 0.27588 0.27818 0.31157 0.32538 0.35283 Eigenvalues --- 0.35332 0.35430 0.35923 0.36677 0.36832 Eigenvalues --- 0.36855 0.36921 0.37316 0.37844 0.38711 Eigenvalues --- 0.40640 0.46029 0.47558 0.51072 0.54460 Eigenvalues --- 0.65245 1.11925 1.13716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.20454050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41560 -0.42594 -0.00926 -0.00831 0.02792 Iteration 1 RMS(Cart)= 0.00124071 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61553 -0.00002 -0.00001 -0.00005 -0.00006 2.61547 R2 2.86630 -0.00027 -0.00030 -0.00033 -0.00063 2.86567 R3 2.24732 0.00029 0.00023 0.00006 0.00029 2.24762 R4 2.61599 -0.00011 -0.00006 -0.00020 -0.00027 2.61572 R5 2.86491 0.00000 -0.00003 0.00008 0.00005 2.86496 R6 2.24744 0.00014 0.00015 0.00000 0.00015 2.24759 R7 2.90153 -0.00014 0.00002 -0.00028 -0.00026 2.90127 R8 2.04235 0.00005 0.00013 0.00003 0.00017 2.04252 R9 2.93483 -0.00003 -0.00081 0.00058 -0.00023 2.93460 R10 2.04263 0.00003 -0.00001 0.00009 0.00008 2.04271 R11 2.93529 -0.00016 -0.00082 -0.00017 -0.00099 2.93430 R12 2.86583 -0.00012 0.00015 -0.00010 0.00004 2.86588 R13 2.49319 0.00005 -0.00019 0.00023 0.00004 2.49323 R14 2.02443 0.00000 -0.00001 -0.00001 -0.00003 2.02440 R15 2.04038 0.00000 -0.00007 0.00009 0.00002 2.04040 R16 2.93382 0.00002 0.00016 -0.00035 -0.00020 2.93362 R17 2.86608 -0.00020 0.00003 -0.00031 -0.00028 2.86580 R18 2.04041 0.00002 -0.00002 0.00010 0.00008 2.04049 R19 2.93425 -0.00004 -0.00012 -0.00025 -0.00037 2.93388 R20 2.02441 0.00000 -0.00002 0.00001 -0.00001 2.02440 R21 2.04671 0.00007 -0.00006 0.00026 0.00020 2.04691 R22 2.04355 0.00000 0.00003 -0.00001 0.00002 2.04356 R23 2.94510 0.00004 0.00004 0.00011 0.00016 2.94525 R24 2.04740 -0.00012 -0.00019 -0.00010 -0.00029 2.04711 R25 2.04354 0.00001 -0.00008 0.00011 0.00003 2.04356 A1 1.89989 0.00011 0.00011 0.00033 0.00044 1.90033 A2 2.12969 -0.00004 0.00007 -0.00028 -0.00021 2.12948 A3 2.25342 -0.00007 -0.00018 -0.00004 -0.00022 2.25319 A4 1.96921 -0.00009 -0.00004 -0.00031 -0.00034 1.96887 A5 1.90012 -0.00001 -0.00006 0.00010 0.00004 1.90016 A6 2.12931 0.00002 0.00022 -0.00018 0.00005 2.12936 A7 2.25353 -0.00001 -0.00015 0.00009 -0.00006 2.25347 A8 1.82796 0.00001 0.00004 0.00001 0.00005 1.82801 A9 1.89851 -0.00003 -0.00021 -0.00028 -0.00049 1.89801 A10 1.94225 0.00005 0.00054 0.00040 0.00094 1.94319 A11 1.96597 -0.00003 -0.00041 -0.00045 -0.00086 1.96511 A12 1.91592 -0.00002 -0.00007 -0.00004 -0.00011 1.91582 A13 1.91230 0.00001 0.00012 0.00035 0.00047 1.91276 A14 1.82755 -0.00002 -0.00005 -0.00012 -0.00018 1.82738 A15 1.89841 -0.00005 -0.00039 -0.00035 -0.00074 1.89767 A16 1.94211 0.00006 0.00055 0.00031 0.00085 1.94296 A17 1.96460 0.00000 -0.00015 -0.00004 -0.00018 1.96442 A18 1.91741 0.00000 -0.00005 -0.00018 -0.00023 1.91718 A19 1.91276 0.00002 0.00010 0.00036 0.00046 1.91322 A20 2.00263 -0.00005 -0.00026 -0.00010 -0.00036 2.00227 A21 2.11231 0.00002 -0.00014 0.00016 0.00002 2.11233 A22 2.16815 0.00003 0.00040 -0.00005 0.00035 2.16850 A23 1.86297 -0.00005 -0.00069 0.00029 -0.00041 1.86256 A24 1.91752 -0.00003 0.00015 -0.00038 -0.00023 1.91729 A25 1.89485 0.00008 0.00057 -0.00013 0.00044 1.89529 A26 1.97316 -0.00004 -0.00052 -0.00006 -0.00057 1.97259 A27 1.87448 0.00007 0.00063 0.00033 0.00096 1.87544 A28 1.93770 -0.00003 -0.00011 -0.00003 -0.00013 1.93756 A29 1.86100 -0.00006 -0.00065 0.00019 -0.00046 1.86054 A30 1.91691 0.00002 0.00031 0.00011 0.00042 1.91734 A31 1.89489 0.00007 0.00016 0.00056 0.00072 1.89561 A32 1.97325 -0.00006 -0.00052 -0.00038 -0.00090 1.97234 A33 1.87688 0.00008 0.00080 -0.00039 0.00041 1.87729 A34 1.93773 -0.00004 -0.00009 -0.00005 -0.00014 1.93759 A35 2.00241 -0.00001 -0.00003 -0.00021 -0.00024 2.00217 A36 2.16824 0.00003 0.00023 0.00014 0.00037 2.16861 A37 2.11247 -0.00002 -0.00020 0.00007 -0.00012 2.11235 A38 1.92151 0.00007 0.00027 0.00040 0.00067 1.92219 A39 1.89407 0.00003 0.00020 -0.00012 0.00008 1.89415 A40 1.90853 -0.00006 -0.00033 -0.00002 -0.00035 1.90818 A41 1.87324 -0.00005 -0.00032 -0.00005 -0.00037 1.87287 A42 1.94034 0.00002 -0.00001 0.00022 0.00021 1.94055 A43 1.92541 0.00001 0.00020 -0.00043 -0.00023 1.92518 A44 1.90929 -0.00004 0.00000 -0.00021 -0.00021 1.90907 A45 1.92143 0.00004 0.00012 0.00007 0.00020 1.92163 A46 1.89415 0.00005 0.00027 0.00049 0.00077 1.89492 A47 1.94003 -0.00002 -0.00021 -0.00001 -0.00021 1.93982 A48 1.92557 0.00000 0.00003 -0.00020 -0.00017 1.92540 A49 1.87262 -0.00003 -0.00021 -0.00013 -0.00034 1.87228 D1 0.00598 -0.00001 -0.00028 -0.00066 -0.00094 0.00504 D2 -3.11618 -0.00003 -0.00030 -0.00126 -0.00156 -3.11774 D3 -0.00842 0.00002 0.00037 0.00063 0.00099 -0.00743 D4 2.09550 -0.00001 -0.00003 0.00034 0.00030 2.09581 D5 -2.07890 0.00001 0.00018 0.00075 0.00093 -2.07797 D6 3.11194 0.00004 0.00039 0.00128 0.00167 3.11361 D7 -1.06732 0.00001 -0.00001 0.00099 0.00098 -1.06634 D8 1.04147 0.00003 0.00021 0.00140 0.00161 1.04307 D9 -0.00081 -0.00001 0.00007 0.00040 0.00047 -0.00034 D10 3.12053 0.00005 0.00119 0.00048 0.00166 3.12219 D11 -0.00454 0.00002 0.00017 0.00002 0.00019 -0.00436 D12 -2.11034 0.00006 0.00073 0.00068 0.00141 -2.10893 D13 2.06448 0.00003 0.00038 0.00018 0.00057 2.06505 D14 -3.12399 -0.00005 -0.00106 -0.00006 -0.00112 -3.12511 D15 1.05339 -0.00001 -0.00049 0.00060 0.00011 1.05350 D16 -1.05497 -0.00003 -0.00084 0.00010 -0.00074 -1.05571 D17 0.00761 -0.00002 -0.00031 -0.00038 -0.00069 0.00691 D18 -2.05176 0.00005 0.00027 0.00013 0.00040 -2.05136 D19 2.09473 0.00003 0.00028 -0.00018 0.00010 2.09483 D20 2.06805 -0.00006 -0.00076 -0.00094 -0.00170 2.06635 D21 0.00868 0.00001 -0.00017 -0.00043 -0.00061 0.00807 D22 -2.12802 -0.00001 -0.00017 -0.00074 -0.00091 -2.12892 D23 -2.07916 -0.00008 -0.00094 -0.00084 -0.00177 -2.08093 D24 2.14466 0.00000 -0.00035 -0.00033 -0.00068 2.14398 D25 0.00796 -0.00003 -0.00035 -0.00063 -0.00098 0.00698 D26 -2.98261 -0.00009 -0.00070 0.00005 -0.00065 -2.98326 D27 1.15669 0.00001 0.00015 0.00033 0.00048 1.15718 D28 -0.96502 0.00000 -0.00002 -0.00003 -0.00006 -0.96508 D29 -0.96720 -0.00006 -0.00038 0.00027 -0.00011 -0.96731 D30 -3.11109 0.00004 0.00047 0.00055 0.00103 -3.11006 D31 1.05038 0.00003 0.00030 0.00019 0.00049 1.05087 D32 1.20034 -0.00010 -0.00087 -0.00008 -0.00095 1.19939 D33 -0.94355 0.00000 -0.00001 0.00020 0.00019 -0.94336 D34 -3.06527 0.00000 -0.00019 -0.00016 -0.00035 -3.06562 D35 2.97141 0.00010 0.00114 0.00041 0.00155 2.97296 D36 -1.16640 0.00000 0.00017 0.00029 0.00046 -1.16594 D37 0.95563 0.00000 0.00049 -0.00006 0.00043 0.95606 D38 0.95569 0.00009 0.00092 0.00048 0.00140 0.95710 D39 3.10107 0.00000 -0.00005 0.00037 0.00032 3.10138 D40 -1.06009 -0.00001 0.00027 0.00002 0.00028 -1.05981 D41 -1.21143 0.00008 0.00107 0.00041 0.00148 -1.20996 D42 0.93394 -0.00002 0.00009 0.00029 0.00039 0.93433 D43 3.05596 -0.00002 0.00041 -0.00006 0.00036 3.05632 D44 -1.01502 -0.00008 -0.00058 0.00014 -0.00044 -1.01546 D45 -3.12527 0.00001 0.00001 0.00046 0.00047 -3.12481 D46 1.01439 0.00003 0.00004 0.00029 0.00033 1.01472 D47 2.14116 -0.00008 -0.00123 -0.00059 -0.00182 2.13934 D48 0.03091 0.00001 -0.00064 -0.00028 -0.00091 0.03000 D49 -2.11261 0.00003 -0.00061 -0.00044 -0.00105 -2.11366 D50 0.00270 -0.00002 -0.00019 -0.00063 -0.00082 0.00188 D51 -3.12644 -0.00001 -0.00089 -0.00094 -0.00183 -3.12826 D52 3.12917 -0.00001 0.00047 0.00014 0.00061 3.12978 D53 0.00003 -0.00001 -0.00022 -0.00017 -0.00040 -0.00036 D54 -1.09159 0.00001 -0.00034 0.00137 0.00103 -1.09056 D55 -3.13706 0.00001 -0.00023 0.00128 0.00105 -3.13601 D56 1.04503 0.00003 -0.00039 0.00188 0.00149 1.04652 D57 -3.09989 -0.00002 -0.00014 0.00093 0.00079 -3.09910 D58 1.13782 -0.00001 -0.00003 0.00084 0.00081 1.13863 D59 -0.96327 0.00000 -0.00019 0.00145 0.00125 -0.96201 D60 1.01803 0.00001 0.00015 0.00079 0.00094 1.01897 D61 -1.02744 0.00001 0.00026 0.00070 0.00096 -1.02648 D62 -3.12853 0.00003 0.00010 0.00131 0.00141 -3.12713 D63 1.01465 0.00006 0.00073 0.00028 0.00101 1.01566 D64 -2.13896 0.00006 0.00141 0.00058 0.00198 -2.13698 D65 3.12286 0.00001 0.00037 0.00032 0.00069 3.12354 D66 -0.03075 0.00001 0.00104 0.00062 0.00166 -0.02910 D67 -1.01500 -0.00003 0.00048 -0.00027 0.00021 -1.01479 D68 2.11457 -0.00003 0.00115 0.00003 0.00118 2.11575 D69 -1.05575 0.00004 -0.00030 0.00173 0.00143 -1.05433 D70 1.08093 0.00002 -0.00048 0.00163 0.00115 1.08208 D71 3.12565 0.00003 -0.00050 0.00180 0.00130 3.12695 D72 0.95151 0.00005 -0.00056 0.00203 0.00146 0.95297 D73 3.08819 0.00002 -0.00074 0.00193 0.00119 3.08938 D74 -1.15027 0.00004 -0.00076 0.00209 0.00133 -1.14894 D75 3.11852 -0.00001 -0.00073 0.00125 0.00052 3.11905 D76 -1.02798 -0.00003 -0.00091 0.00115 0.00025 -1.02774 D77 1.01674 -0.00001 -0.00093 0.00132 0.00039 1.01714 D78 0.00819 -0.00003 0.00041 -0.00233 -0.00192 0.00627 D79 -2.11733 -0.00004 0.00039 -0.00228 -0.00188 -2.11921 D80 2.09068 0.00001 0.00076 -0.00198 -0.00121 2.08946 D81 2.13351 0.00002 0.00052 -0.00170 -0.00118 2.13234 D82 0.00799 0.00001 0.00051 -0.00165 -0.00114 0.00685 D83 -2.06719 0.00006 0.00088 -0.00135 -0.00047 -2.06766 D84 -2.07362 -0.00002 0.00025 -0.00191 -0.00166 -2.07528 D85 2.08404 -0.00004 0.00023 -0.00186 -0.00162 2.08242 D86 0.00886 0.00002 0.00060 -0.00156 -0.00095 0.00791 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005772 0.001800 NO RMS Displacement 0.001241 0.001200 NO Predicted change in Energy=-1.819926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330429 1.591869 -2.371746 2 8 0 -2.020977 0.445775 -2.725580 3 6 0 -1.348731 -0.713861 -2.380201 4 6 0 -0.040904 -0.341381 -1.709887 5 6 0 -0.025290 1.193826 -1.710087 6 1 0 0.774304 -0.765009 -2.279292 7 1 0 0.794043 1.600026 -2.286418 8 8 0 -1.803293 -1.792541 -2.590995 9 8 0 -1.769603 2.679192 -2.570479 10 6 0 1.265418 1.069436 0.383789 11 6 0 0.051859 1.720418 -0.251382 12 6 0 0.015394 -0.867013 -0.249712 13 6 0 1.246228 -0.249786 0.385819 14 1 0 2.054574 1.661516 0.801270 15 1 0 0.103624 2.798910 -0.253126 16 1 0 0.036485 -1.946585 -0.249112 17 1 0 2.017938 -0.863379 0.804839 18 6 0 -1.200246 1.224432 0.520753 19 1 0 -2.099193 1.631267 0.073933 20 1 0 -1.148284 1.596441 1.534829 21 6 0 -1.224946 -0.333929 0.516945 22 1 0 -2.133548 -0.709212 0.061848 23 1 0 -1.192896 -0.712449 1.529436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384047 0.000000 3 C 2.305818 1.384181 0.000000 4 C 2.416276 2.360495 1.516072 0.000000 5 C 1.516449 2.360841 2.416572 1.535287 0.000000 6 H 3.161222 3.078761 2.126047 1.080854 2.190977 7 H 2.126200 3.074003 3.155051 2.190568 1.080954 8 O 3.424310 2.252900 1.189374 2.447087 3.585482 9 O 1.189387 2.252864 3.424347 3.585092 2.447287 10 C 3.821561 4.567003 4.201615 2.842598 2.462868 11 C 2.534401 3.470306 3.524095 2.527224 1.552763 12 C 3.515732 3.464122 2.534419 1.552923 2.526145 13 C 4.199407 4.565001 3.821001 2.461114 2.844925 14 H 4.640165 5.525107 5.229404 3.835171 3.294159 15 H 2.828782 4.020473 4.355841 3.464747 2.171555 16 H 4.346802 4.011163 2.824884 2.171758 3.464166 17 H 5.227858 5.521827 4.636950 3.291680 3.838194 18 C 2.918649 3.437817 3.492072 2.961689 2.521529 19 H 2.563961 3.041181 3.476435 3.363021 2.770407 20 H 3.910822 4.498523 4.550290 3.938227 3.457267 21 C 3.473379 3.428639 2.924573 2.522061 2.955145 22 H 3.444177 3.019342 2.565066 2.766497 3.347545 23 H 4.532992 4.486910 3.912742 3.458032 3.935949 6 7 8 9 10 6 H 0.000000 7 H 2.365129 0.000000 8 O 2.792309 4.283507 0.000000 9 O 4.291710 2.795991 4.471908 0.000000 10 C 3.270839 2.762920 5.143661 4.531045 0.000000 11 C 3.288115 2.169494 4.610452 3.100836 1.516557 12 C 2.169227 3.292529 3.105775 4.598668 2.390338 13 C 2.755175 3.281330 4.532229 5.139441 1.319363 14 H 4.125165 3.335647 6.190405 5.198912 1.071269 15 H 4.154116 2.459325 5.493941 2.982187 2.178648 16 H 2.462139 4.159683 2.982101 5.481652 3.317714 17 H 3.326886 4.137893 5.195849 6.187734 2.116446 18 C 3.961941 3.463880 4.375931 3.463555 2.474324 19 H 4.420045 3.734039 4.348777 2.863511 3.425241 20 H 4.880606 4.286557 5.379281 4.290914 2.725543 21 C 3.464357 3.959210 3.481569 4.348303 2.861657 22 H 3.733585 4.406554 2.884484 4.306146 3.849702 23 H 4.287079 4.884281 4.303154 5.352114 3.245139 11 12 13 14 15 11 C 0.000000 12 C 2.587688 0.000000 13 C 2.390449 1.516516 0.000000 14 H 2.263275 3.414129 2.116388 0.000000 15 H 1.079735 3.666986 3.317882 2.492313 0.000000 16 H 3.667036 1.079778 2.178473 4.265487 4.745972 17 H 3.414246 2.263244 1.071266 2.525163 4.265706 18 C 1.552405 2.538806 2.859503 3.295995 2.185852 19 H 2.177339 3.289017 3.850647 4.217075 2.514510 20 H 2.155519 3.256891 3.234573 3.286433 2.491985 21 C 2.537893 1.552541 2.476081 3.849402 3.488953 22 H 3.282868 2.177136 3.426210 4.869031 4.172657 23 H 3.261835 2.156205 2.733357 4.088031 4.145857 16 17 18 19 20 16 H 0.000000 17 H 2.492049 0.000000 18 C 3.489633 3.846604 0.000000 19 H 4.179295 4.869113 1.083176 0.000000 20 H 4.139946 4.075360 1.081407 1.743462 0.000000 21 C 2.186026 3.298409 1.558561 2.196034 2.183643 22 H 2.517306 4.220265 2.195592 2.340763 2.907998 23 H 2.489518 3.295038 2.183804 2.903940 2.309327 21 22 23 21 C 0.000000 22 H 1.083285 0.000000 23 H 1.081408 1.743172 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419323 -1.157360 -0.195123 2 8 0 2.112071 -0.009223 0.147611 3 6 0 1.433758 1.148412 -0.192582 4 6 0 0.119097 0.772051 -0.847177 5 6 0 0.112149 -0.763200 -0.855086 6 1 0 0.093721 1.192545 -1.842560 7 1 0 0.091064 -1.172548 -1.855312 8 8 0 1.871501 2.228450 0.045133 9 8 0 1.841259 -2.243355 0.044099 10 6 0 -2.339437 -0.641610 -0.653440 11 6 0 -1.107536 -1.288994 -0.050733 12 6 0 -1.090880 1.298544 -0.028440 13 6 0 -2.331540 0.677670 -0.640894 14 1 0 -3.142677 -1.236020 -1.039574 15 1 0 -1.135313 -2.367654 -0.090092 16 1 0 -1.105377 2.378040 -0.048432 17 1 0 -3.127362 1.288986 -1.015822 18 6 0 -0.987674 -0.788274 1.413805 19 1 0 -0.094317 -1.192429 1.874070 20 1 0 -1.834585 -1.159724 1.974347 21 6 0 -0.972142 0.770157 1.426583 22 1 0 -0.067491 1.148143 1.887278 23 1 0 -1.807022 1.149298 1.999880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784840 0.9302621 0.6866863 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 838.4603675717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000241 0.000184 -0.000268 Ang= 0.05 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) = -605.718733969 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 0.000100721 0.000020513 0.000027799 2 8 0.000021994 0.000003113 0.000022294 3 6 -0.000019707 -0.000035535 0.000035929 4 6 -0.000061315 0.000003801 -0.000034840 5 6 -0.000112618 -0.000009255 -0.000058840 6 1 0.000001672 -0.000020669 0.000026420 7 1 0.000017940 0.000004421 0.000011505 8 8 0.000006565 -0.000013882 0.000005524 9 8 0.000006568 0.000032454 -0.000020697 10 6 -0.000022820 0.000137184 -0.000052262 11 6 -0.000015671 -0.000059856 0.000053366 12 6 0.000080834 0.000069820 0.000035961 13 6 -0.000040461 -0.000114480 -0.000037615 14 1 -0.000001615 -0.000001676 0.000008629 15 1 0.000007351 0.000016683 0.000028199 16 1 -0.000010416 -0.000005538 -0.000007961 17 1 -0.000005630 0.000007139 0.000020927 18 6 0.000071507 0.000010776 0.000006649 19 1 -0.000002037 0.000001453 -0.000000266 20 1 -0.000030894 0.000024524 -0.000003527 21 6 -0.000012336 -0.000052090 -0.000067170 22 1 -0.000010508 -0.000007441 0.000010156 23 1 0.000030875 -0.000011460 -0.000010181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137184 RMS 0.000040843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099128 RMS 0.000018339 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -1.95D-06 DEPred=-1.82D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 5.0454D+00 3.1492D-02 Trust test= 1.07D+00 RLast= 1.05D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00551 0.00681 0.01152 0.01956 0.02077 Eigenvalues --- 0.02119 0.02224 0.03043 0.03082 0.03632 Eigenvalues --- 0.04205 0.04502 0.04631 0.04958 0.05201 Eigenvalues --- 0.05267 0.05562 0.05650 0.05852 0.06209 Eigenvalues --- 0.06599 0.07271 0.07808 0.07984 0.08023 Eigenvalues --- 0.09104 0.09525 0.09968 0.11012 0.11260 Eigenvalues --- 0.13480 0.15876 0.16021 0.16407 0.19611 Eigenvalues --- 0.21036 0.22931 0.24038 0.25101 0.25873 Eigenvalues --- 0.27256 0.29171 0.31561 0.31835 0.35291 Eigenvalues --- 0.35321 0.35413 0.35905 0.36666 0.36858 Eigenvalues --- 0.36864 0.37060 0.37478 0.37831 0.38720 Eigenvalues --- 0.40676 0.46005 0.46921 0.51069 0.54362 Eigenvalues --- 0.65436 1.11988 1.13593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.38046041D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91602 0.22805 -0.21147 0.04388 0.02352 Iteration 1 RMS(Cart)= 0.00067481 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61547 0.00002 -0.00001 0.00006 0.00005 2.61552 R2 2.86567 -0.00010 -0.00014 -0.00018 -0.00032 2.86535 R3 2.24762 0.00003 0.00005 0.00000 0.00005 2.24767 R4 2.61572 0.00002 0.00001 0.00002 0.00003 2.61576 R5 2.86496 -0.00002 -0.00005 0.00000 -0.00005 2.86491 R6 2.24759 0.00001 0.00004 -0.00002 0.00002 2.24761 R7 2.90127 0.00002 -0.00004 0.00005 0.00001 2.90128 R8 2.04252 0.00000 0.00002 -0.00001 0.00001 2.04253 R9 2.93460 -0.00004 -0.00014 -0.00010 -0.00024 2.93436 R10 2.04271 0.00001 -0.00002 0.00004 0.00003 2.04273 R11 2.93430 0.00003 -0.00010 0.00006 -0.00003 2.93426 R12 2.86588 -0.00006 -0.00007 -0.00003 -0.00010 2.86578 R13 2.49323 0.00008 0.00010 0.00004 0.00014 2.49337 R14 2.02440 0.00000 0.00000 0.00001 0.00000 2.02441 R15 2.04040 0.00002 -0.00001 0.00004 0.00003 2.04043 R16 2.93362 -0.00003 0.00011 -0.00014 -0.00003 2.93359 R17 2.86580 -0.00005 -0.00006 -0.00001 -0.00007 2.86573 R18 2.04049 0.00001 -0.00001 0.00002 0.00002 2.04050 R19 2.93388 -0.00005 -0.00004 -0.00021 -0.00025 2.93363 R20 2.02440 0.00000 0.00000 0.00000 0.00000 2.02439 R21 2.04691 0.00000 -0.00003 0.00003 0.00000 2.04691 R22 2.04356 0.00000 0.00001 0.00001 0.00002 2.04358 R23 2.94525 0.00004 0.00002 0.00005 0.00007 2.94532 R24 2.04711 0.00001 -0.00004 0.00002 -0.00001 2.04710 R25 2.04356 0.00000 -0.00003 0.00001 -0.00001 2.04355 A1 1.90033 -0.00002 -0.00003 -0.00002 -0.00005 1.90027 A2 2.12948 0.00002 0.00006 -0.00001 0.00004 2.12953 A3 2.25319 0.00000 -0.00003 0.00003 0.00001 2.25320 A4 1.96887 0.00003 0.00004 0.00004 0.00008 1.96894 A5 1.90016 -0.00004 -0.00006 -0.00006 -0.00012 1.90005 A6 2.12936 0.00003 0.00010 0.00000 0.00010 2.12946 A7 2.25347 0.00000 -0.00004 0.00005 0.00001 2.25349 A8 1.82801 0.00000 0.00001 0.00000 0.00001 1.82802 A9 1.89801 0.00001 0.00006 0.00015 0.00021 1.89822 A10 1.94319 -0.00001 0.00001 0.00010 0.00012 1.94331 A11 1.96511 0.00001 0.00003 0.00006 0.00009 1.96521 A12 1.91582 0.00001 -0.00002 0.00002 0.00000 1.91582 A13 1.91276 -0.00002 -0.00009 -0.00031 -0.00040 1.91236 A14 1.82738 0.00003 0.00004 0.00005 0.00009 1.82747 A15 1.89767 -0.00001 -0.00010 -0.00009 -0.00019 1.89748 A16 1.94296 -0.00001 -0.00002 0.00013 0.00011 1.94308 A17 1.96442 0.00000 0.00003 -0.00005 -0.00002 1.96440 A18 1.91718 -0.00001 0.00002 -0.00008 -0.00006 1.91711 A19 1.91322 0.00001 0.00003 0.00005 0.00008 1.91330 A20 2.00227 0.00000 -0.00004 -0.00009 -0.00014 2.00213 A21 2.11233 0.00000 -0.00008 0.00012 0.00005 2.11238 A22 2.16850 0.00000 0.00012 -0.00003 0.00009 2.16859 A23 1.86256 0.00000 -0.00012 -0.00006 -0.00018 1.86238 A24 1.91729 0.00001 0.00008 0.00010 0.00018 1.91748 A25 1.89529 -0.00001 -0.00005 0.00010 0.00005 1.89533 A26 1.97259 -0.00002 -0.00011 -0.00010 -0.00020 1.97239 A27 1.87544 0.00001 0.00022 0.00001 0.00023 1.87567 A28 1.93756 0.00000 -0.00003 -0.00004 -0.00007 1.93750 A29 1.86054 0.00002 -0.00009 0.00022 0.00013 1.86067 A30 1.91734 -0.00001 0.00005 -0.00005 0.00001 1.91734 A31 1.89561 -0.00001 -0.00013 0.00007 -0.00006 1.89555 A32 1.97234 0.00000 -0.00011 0.00003 -0.00007 1.97227 A33 1.87729 0.00001 0.00029 -0.00016 0.00013 1.87742 A34 1.93759 -0.00001 -0.00002 -0.00010 -0.00012 1.93747 A35 2.00217 -0.00001 -0.00002 0.00003 0.00001 2.00218 A36 2.16861 -0.00001 0.00008 -0.00009 -0.00001 2.16860 A37 2.11235 0.00001 -0.00006 0.00006 0.00000 2.11235 A38 1.92219 0.00000 0.00005 -0.00011 -0.00006 1.92213 A39 1.89415 0.00000 0.00006 0.00014 0.00020 1.89435 A40 1.90818 -0.00001 -0.00007 0.00009 0.00002 1.90820 A41 1.87287 -0.00001 -0.00013 -0.00010 -0.00023 1.87264 A42 1.94055 0.00000 -0.00002 -0.00010 -0.00012 1.94043 A43 1.92518 0.00001 0.00012 0.00008 0.00020 1.92538 A44 1.90907 0.00001 0.00001 -0.00012 -0.00010 1.90897 A45 1.92163 0.00000 0.00006 0.00010 0.00016 1.92179 A46 1.89492 -0.00002 0.00003 -0.00018 -0.00015 1.89477 A47 1.93982 0.00000 -0.00005 0.00010 0.00005 1.93987 A48 1.92540 0.00000 0.00003 0.00003 0.00005 1.92546 A49 1.87228 0.00000 -0.00007 0.00006 -0.00001 1.87227 D1 0.00504 -0.00001 -0.00015 -0.00073 -0.00088 0.00416 D2 -3.11774 0.00000 -0.00018 -0.00070 -0.00087 -3.11861 D3 -0.00743 0.00001 0.00012 0.00099 0.00111 -0.00632 D4 2.09581 0.00002 0.00012 0.00091 0.00103 2.09684 D5 -2.07797 0.00002 0.00008 0.00099 0.00107 -2.07689 D6 3.11361 0.00001 0.00015 0.00095 0.00110 3.11471 D7 -1.06634 0.00001 0.00015 0.00087 0.00102 -1.06531 D8 1.04307 0.00001 0.00011 0.00095 0.00107 1.04414 D9 -0.00034 0.00000 0.00011 0.00014 0.00025 -0.00008 D10 3.12219 0.00000 0.00023 0.00011 0.00035 3.12254 D11 -0.00436 0.00001 -0.00003 0.00049 0.00046 -0.00390 D12 -2.10893 0.00000 -0.00010 0.00035 0.00024 -2.10869 D13 2.06505 0.00002 -0.00004 0.00057 0.00053 2.06558 D14 -3.12511 0.00000 -0.00017 0.00053 0.00036 -3.12475 D15 1.05350 -0.00001 -0.00024 0.00038 0.00014 1.05364 D16 -1.05571 0.00001 -0.00017 0.00060 0.00043 -1.05528 D17 0.00691 -0.00002 -0.00005 -0.00087 -0.00092 0.00599 D18 -2.05136 -0.00002 0.00003 -0.00076 -0.00073 -2.05209 D19 2.09483 -0.00002 -0.00004 -0.00073 -0.00077 2.09406 D20 2.06635 0.00001 0.00005 -0.00066 -0.00061 2.06573 D21 0.00807 0.00001 0.00013 -0.00055 -0.00042 0.00765 D22 -2.12892 0.00001 0.00006 -0.00052 -0.00046 -2.12938 D23 -2.08093 -0.00001 -0.00006 -0.00100 -0.00106 -2.08200 D24 2.14398 -0.00001 0.00002 -0.00089 -0.00088 2.14310 D25 0.00698 -0.00001 -0.00005 -0.00086 -0.00091 0.00607 D26 -2.98326 0.00000 -0.00008 0.00057 0.00049 -2.98277 D27 1.15718 -0.00001 0.00007 0.00042 0.00050 1.15767 D28 -0.96508 0.00001 0.00014 0.00054 0.00068 -0.96440 D29 -0.96731 0.00001 -0.00007 0.00064 0.00057 -0.96674 D30 -3.11006 0.00000 0.00009 0.00049 0.00058 -3.10948 D31 1.05087 0.00002 0.00016 0.00060 0.00076 1.05163 D32 1.19939 0.00001 -0.00011 0.00053 0.00042 1.19981 D33 -0.94336 0.00000 0.00005 0.00038 0.00042 -0.94294 D34 -3.06562 0.00002 0.00012 0.00049 0.00061 -3.06501 D35 2.97296 0.00003 0.00020 0.00075 0.00094 2.97391 D36 -1.16594 0.00002 0.00004 0.00065 0.00069 -1.16524 D37 0.95606 0.00003 0.00003 0.00072 0.00075 0.95681 D38 0.95710 0.00001 0.00015 0.00066 0.00080 0.95790 D39 3.10138 0.00000 -0.00001 0.00056 0.00055 3.10194 D40 -1.05981 0.00000 -0.00002 0.00063 0.00061 -1.05920 D41 -1.20996 0.00002 0.00008 0.00075 0.00083 -1.20913 D42 0.93433 0.00000 -0.00008 0.00065 0.00057 0.93490 D43 3.05632 0.00001 -0.00009 0.00072 0.00063 3.05695 D44 -1.01546 0.00000 -0.00008 -0.00001 -0.00009 -1.01555 D45 -3.12481 -0.00001 -0.00003 -0.00004 -0.00007 -3.12488 D46 1.01472 0.00000 -0.00009 0.00007 -0.00002 1.01470 D47 2.13934 0.00001 0.00005 -0.00019 -0.00014 2.13920 D48 0.03000 0.00000 0.00010 -0.00022 -0.00012 0.02988 D49 -2.11366 0.00000 0.00004 -0.00011 -0.00006 -2.11373 D50 0.00188 0.00000 -0.00002 -0.00019 -0.00022 0.00167 D51 -3.12826 0.00001 0.00008 -0.00014 -0.00007 -3.12833 D52 3.12978 0.00000 -0.00016 -0.00001 -0.00017 3.12961 D53 -0.00036 0.00000 -0.00006 0.00004 -0.00002 -0.00038 D54 -1.09056 0.00000 -0.00002 0.00045 0.00044 -1.09012 D55 -3.13601 0.00001 0.00007 0.00056 0.00063 -3.13538 D56 1.04652 0.00000 -0.00006 0.00032 0.00026 1.04679 D57 -3.09910 0.00000 0.00004 0.00047 0.00051 -3.09859 D58 1.13863 0.00001 0.00013 0.00058 0.00071 1.13934 D59 -0.96201 -0.00001 -0.00001 0.00034 0.00033 -0.96168 D60 1.01897 0.00001 0.00004 0.00061 0.00065 1.01962 D61 -1.02648 0.00002 0.00013 0.00072 0.00085 -1.02563 D62 -3.12713 0.00001 -0.00001 0.00048 0.00048 -3.12665 D63 1.01566 0.00000 0.00012 -0.00001 0.00011 1.01577 D64 -2.13698 -0.00001 0.00003 -0.00006 -0.00003 -2.13701 D65 3.12354 0.00000 0.00006 0.00010 0.00016 3.12370 D66 -0.02910 0.00000 -0.00003 0.00005 0.00002 -0.02908 D67 -1.01479 0.00000 0.00017 -0.00011 0.00005 -1.01474 D68 2.11575 -0.00001 0.00007 -0.00016 -0.00009 2.11566 D69 -1.05433 -0.00002 -0.00020 0.00032 0.00012 -1.05420 D70 1.08208 -0.00001 -0.00022 0.00044 0.00022 1.08229 D71 3.12695 -0.00002 -0.00026 0.00047 0.00021 3.12716 D72 0.95297 0.00000 -0.00022 0.00053 0.00031 0.95329 D73 3.08938 0.00001 -0.00024 0.00065 0.00041 3.08978 D74 -1.14894 0.00000 -0.00028 0.00068 0.00040 -1.14854 D75 3.11905 0.00000 -0.00017 0.00040 0.00023 3.11928 D76 -1.02774 0.00001 -0.00019 0.00052 0.00032 -1.02741 D77 1.01714 0.00000 -0.00023 0.00055 0.00032 1.01745 D78 0.00627 0.00001 0.00014 -0.00063 -0.00049 0.00579 D79 -2.11921 -0.00001 0.00010 -0.00075 -0.00065 -2.11986 D80 2.08946 -0.00001 0.00020 -0.00090 -0.00070 2.08876 D81 2.13234 0.00001 0.00014 -0.00077 -0.00063 2.13171 D82 0.00685 0.00000 0.00009 -0.00088 -0.00079 0.00606 D83 -2.06766 -0.00001 0.00020 -0.00104 -0.00084 -2.06851 D84 -2.07528 0.00000 0.00004 -0.00091 -0.00086 -2.07615 D85 2.08242 -0.00001 0.00000 -0.00102 -0.00103 2.08139 D86 0.00791 -0.00002 0.00010 -0.00118 -0.00108 0.00683 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003323 0.001800 NO RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-3.002362D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329649 1.592366 -2.372294 2 8 0 -2.021062 0.446484 -2.725236 3 6 0 -1.349422 -0.713453 -2.379620 4 6 0 -0.041262 -0.341368 -1.709794 5 6 0 -0.025179 1.193839 -1.709997 6 1 0 0.773756 -0.765339 -2.279228 7 1 0 0.794508 1.599765 -2.286044 8 8 0 -1.804553 -1.791994 -2.589960 9 8 0 -1.767844 2.679909 -2.572147 10 6 0 1.265321 1.069701 0.383762 11 6 0 0.051544 1.720315 -0.251247 12 6 0 0.015613 -0.866985 -0.249769 13 6 0 1.246436 -0.249597 0.385542 14 1 0 2.054332 1.661966 0.801257 15 1 0 0.103091 2.798835 -0.252690 16 1 0 0.036960 -1.946562 -0.249200 17 1 0 2.018340 -0.863080 0.804359 18 6 0 -1.200544 1.223968 0.520648 19 1 0 -2.099514 1.630285 0.073397 20 1 0 -1.149343 1.596365 1.534629 21 6 0 -1.224676 -0.334438 0.517077 22 1 0 -2.133304 -0.710166 0.062417 23 1 0 -1.192022 -0.712852 1.529582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384075 0.000000 3 C 2.305915 1.384198 0.000000 4 C 2.416231 2.360390 1.516046 0.000000 5 C 1.516280 2.360677 2.416563 1.535291 0.000000 6 H 3.160972 3.078708 2.126183 1.080861 2.191049 7 H 2.125920 3.074147 3.155340 2.190565 1.080968 8 O 3.424442 2.252989 1.189386 2.447080 3.585485 9 O 1.189414 2.252941 3.424478 3.585087 2.447159 10 C 3.821374 4.566682 4.201523 2.842755 2.462647 11 C 2.534346 3.469721 3.523621 2.527155 1.552745 12 C 3.516141 3.464272 2.534394 1.552798 2.526049 13 C 4.199369 4.564867 3.820963 2.461102 2.844608 14 H 4.639785 5.524707 5.229353 3.835393 3.293920 15 H 2.828610 4.019834 4.355432 3.464804 2.171684 16 H 4.347317 4.011593 2.825120 2.171659 3.464088 17 H 5.227750 5.521754 4.637018 3.291673 3.837821 18 C 2.919161 3.437076 3.491034 2.961263 2.521541 19 H 2.564281 3.039719 3.474628 3.362081 2.770171 20 H 3.911084 4.497619 4.549356 3.938139 3.457365 21 C 3.474487 3.428799 2.924050 2.521799 2.955382 22 H 3.446060 3.020173 2.564766 2.766475 3.348265 23 H 4.534049 4.487186 3.912369 3.457716 3.935970 6 7 8 9 10 6 H 0.000000 7 H 2.365205 0.000000 8 O 2.792535 4.283866 0.000000 9 O 4.291301 2.795391 4.472089 0.000000 10 C 3.271166 2.762336 5.143583 4.531033 0.000000 11 C 3.288278 2.169545 4.609880 3.101221 1.516505 12 C 2.168828 3.292104 3.105662 4.599414 2.390374 13 C 2.755071 3.280511 4.532233 5.139632 1.319434 14 H 4.125660 3.335035 6.190411 5.198567 1.071270 15 H 4.154514 2.459747 5.493419 2.982352 2.178475 16 H 2.461538 4.159213 2.982318 5.482484 3.317734 17 H 3.326718 4.136903 5.196037 6.187791 2.116502 18 C 3.961629 3.463953 4.374555 3.465108 2.474474 19 H 4.419224 3.734067 4.346547 2.865418 3.425302 20 H 4.880724 4.286737 5.377966 4.292112 2.726256 21 C 3.463918 3.959259 3.480576 4.350244 2.861724 22 H 3.733275 4.407168 2.883320 4.308955 3.849914 23 H 4.286498 4.884004 4.302368 5.354117 3.244831 11 12 13 14 15 11 C 0.000000 12 C 2.587550 0.000000 13 C 2.390360 1.516481 0.000000 14 H 2.263256 3.414180 2.116504 0.000000 15 H 1.079752 3.666865 3.317757 2.492111 0.000000 16 H 3.666907 1.079788 2.178399 4.265528 4.745859 17 H 3.414165 2.263210 1.071263 2.525304 4.265577 18 C 1.552387 2.538634 2.859607 3.296179 2.185800 19 H 2.177281 3.288549 3.850555 4.217253 2.514620 20 H 2.155655 3.257192 3.235388 3.287198 2.491793 21 C 2.537927 1.552410 2.476064 3.849452 3.488969 22 H 3.283167 2.177130 3.426248 4.869208 4.172989 23 H 3.261611 2.155975 2.733040 4.087668 4.145570 16 17 18 19 20 16 H 0.000000 17 H 2.491945 0.000000 18 C 3.489462 3.846748 0.000000 19 H 4.178807 4.869076 1.083178 0.000000 20 H 4.140254 4.076320 1.081416 1.743323 0.000000 21 C 2.185830 3.298355 1.558597 2.195980 2.183825 22 H 2.517107 4.220191 2.195653 2.340720 2.907864 23 H 2.489278 3.294684 2.183870 2.904187 2.309617 21 22 23 21 C 0.000000 22 H 1.083278 0.000000 23 H 1.081401 1.743155 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420036 -1.156978 -0.194938 2 8 0 2.111844 -0.008290 0.147964 3 6 0 1.432972 1.148900 -0.192696 4 6 0 0.118758 0.771488 -0.847522 5 6 0 0.112506 -0.763775 -0.854378 6 1 0 0.093269 1.191380 -1.843164 7 1 0 0.091261 -1.173798 -1.854339 8 8 0 1.869998 2.229301 0.044746 9 8 0 1.842977 -2.242706 0.043855 10 6 0 -2.338942 -0.643801 -0.652792 11 6 0 -1.106644 -1.289473 -0.049188 12 6 0 -1.091789 1.297962 -0.029854 13 6 0 -2.331860 0.675569 -0.641872 14 1 0 -3.141722 -1.239264 -1.038260 15 1 0 -1.133850 -2.368213 -0.087187 16 1 0 -1.107097 2.377433 -0.051080 17 1 0 -3.128014 1.285919 -1.017662 18 6 0 -0.986945 -0.786950 1.414727 19 1 0 -0.092982 -1.189590 1.875146 20 1 0 -1.833104 -1.158797 1.976158 21 6 0 -0.972929 0.771545 1.425733 22 1 0 -0.068864 1.150980 1.886370 23 1 0 -1.808429 1.150583 1.998183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784391 0.9302927 0.6866890 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 838.4664736801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000329 0.000005 -0.000285 Ang= 0.05 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) = -605.718734350 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.000015422 0.000045984 0.000026711 2 8 -0.000006557 -0.000006433 -0.000007035 3 6 -0.000003969 -0.000019531 0.000025147 4 6 0.000008579 0.000001838 -0.000036578 5 6 -0.000044150 -0.000002848 -0.000097836 6 1 -0.000018825 0.000004202 -0.000021091 7 1 0.000024889 0.000003146 0.000040287 8 8 0.000000472 0.000020733 0.000010688 9 8 0.000011982 -0.000026278 -0.000014297 10 6 -0.000037780 0.000008373 -0.000030330 11 6 0.000005933 -0.000003937 0.000069537 12 6 0.000056698 -0.000007011 0.000038342 13 6 -0.000021332 -0.000013135 -0.000005602 14 1 0.000000119 -0.000008820 0.000004405 15 1 -0.000005143 0.000008829 -0.000003086 16 1 -0.000004168 -0.000003413 -0.000013705 17 1 -0.000004268 0.000004736 0.000019675 18 6 0.000028412 -0.000002650 -0.000005401 19 1 -0.000007281 0.000002853 -0.000015595 20 1 -0.000001792 0.000003361 -0.000005000 21 6 -0.000010291 -0.000003886 0.000013721 22 1 -0.000002503 -0.000007989 0.000000945 23 1 0.000015557 0.000001876 0.000006097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097836 RMS 0.000023228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040489 RMS 0.000009375 Search for a local minimum. Step number 23 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 14 15 16 17 18 19 20 21 22 23 DE= -3.81D-07 DEPred=-3.00D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.77D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00319 0.00690 0.00951 0.01871 0.02073 Eigenvalues --- 0.02155 0.02231 0.03025 0.03126 0.03677 Eigenvalues --- 0.04339 0.04436 0.04610 0.05055 0.05211 Eigenvalues --- 0.05341 0.05575 0.05728 0.05849 0.06263 Eigenvalues --- 0.06905 0.07537 0.07861 0.07981 0.08149 Eigenvalues --- 0.09150 0.09557 0.10724 0.11236 0.11718 Eigenvalues --- 0.13664 0.15835 0.16024 0.16404 0.19572 Eigenvalues --- 0.21472 0.22796 0.23850 0.25072 0.26168 Eigenvalues --- 0.27203 0.30073 0.31528 0.32815 0.35311 Eigenvalues --- 0.35407 0.35540 0.35964 0.36660 0.36841 Eigenvalues --- 0.36859 0.36995 0.37577 0.37888 0.38862 Eigenvalues --- 0.40689 0.46056 0.47438 0.51055 0.54305 Eigenvalues --- 0.65973 1.12394 1.14893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.76658192D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78752 -0.61817 -0.28140 0.11658 -0.00453 Iteration 1 RMS(Cart)= 0.00135654 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61552 0.00001 0.00003 0.00004 0.00007 2.61559 R2 2.86535 -0.00002 -0.00030 -0.00009 -0.00039 2.86496 R3 2.24767 -0.00003 0.00004 -0.00002 0.00003 2.24769 R4 2.61576 0.00001 -0.00002 0.00003 0.00002 2.61577 R5 2.86491 -0.00001 -0.00002 -0.00005 -0.00008 2.86484 R6 2.24761 -0.00002 0.00001 0.00000 0.00001 2.24762 R7 2.90128 0.00001 -0.00004 -0.00002 -0.00006 2.90121 R8 2.04253 0.00000 0.00001 0.00000 0.00002 2.04255 R9 2.93436 0.00004 -0.00009 0.00023 0.00014 2.93450 R10 2.04273 0.00000 0.00004 -0.00003 0.00001 2.04274 R11 2.93426 0.00004 -0.00007 0.00013 0.00006 2.93432 R12 2.86578 -0.00003 -0.00013 -0.00006 -0.00019 2.86559 R13 2.49337 0.00000 0.00010 -0.00005 0.00005 2.49342 R14 2.02441 0.00000 0.00000 -0.00001 -0.00001 2.02440 R15 2.04043 0.00001 0.00004 0.00000 0.00004 2.04047 R16 2.93359 -0.00002 -0.00007 0.00000 -0.00007 2.93351 R17 2.86573 -0.00003 -0.00012 -0.00008 -0.00020 2.86553 R18 2.04050 0.00000 0.00003 -0.00001 0.00002 2.04053 R19 2.93363 0.00000 -0.00023 0.00006 -0.00017 2.93346 R20 2.02439 0.00000 0.00000 0.00001 0.00001 2.02440 R21 2.04691 0.00001 0.00006 0.00000 0.00006 2.04697 R22 2.04358 0.00000 0.00001 -0.00001 0.00000 2.04358 R23 2.94532 0.00001 0.00007 0.00001 0.00008 2.94540 R24 2.04710 0.00000 -0.00002 -0.00002 -0.00003 2.04706 R25 2.04355 0.00001 0.00001 -0.00001 0.00001 2.04356 A1 1.90027 -0.00001 0.00002 -0.00007 -0.00005 1.90022 A2 2.12953 0.00000 -0.00002 0.00001 -0.00001 2.12951 A3 2.25320 0.00001 0.00000 0.00007 0.00007 2.25327 A4 1.96894 0.00000 0.00000 0.00002 0.00002 1.96896 A5 1.90005 0.00000 -0.00007 0.00001 -0.00006 1.89999 A6 2.12946 0.00000 0.00004 0.00001 0.00005 2.12951 A7 2.25349 0.00001 0.00003 -0.00002 0.00002 2.25350 A8 1.82802 0.00000 0.00001 -0.00005 -0.00003 1.82799 A9 1.89822 0.00000 0.00016 0.00003 0.00019 1.89841 A10 1.94331 0.00000 0.00009 -0.00010 -0.00001 1.94330 A11 1.96521 0.00000 0.00001 -0.00003 -0.00003 1.96518 A12 1.91582 0.00000 -0.00001 0.00012 0.00011 1.91593 A13 1.91236 0.00000 -0.00024 0.00002 -0.00022 1.91214 A14 1.82747 0.00001 0.00004 0.00010 0.00014 1.82761 A15 1.89748 0.00001 -0.00021 0.00017 -0.00004 1.89743 A16 1.94308 -0.00001 0.00009 -0.00003 0.00006 1.94314 A17 1.96440 0.00000 -0.00002 0.00007 0.00005 1.96445 A18 1.91711 -0.00001 -0.00009 -0.00011 -0.00020 1.91692 A19 1.91330 0.00000 0.00018 -0.00019 0.00000 1.91330 A20 2.00213 0.00002 -0.00012 0.00009 -0.00003 2.00211 A21 2.11238 0.00000 0.00007 0.00001 0.00008 2.11246 A22 2.16859 -0.00002 0.00005 -0.00010 -0.00005 2.16855 A23 1.86238 0.00000 0.00002 -0.00025 -0.00024 1.86214 A24 1.91748 -0.00001 0.00008 -0.00013 -0.00006 1.91742 A25 1.89533 0.00000 -0.00004 0.00001 -0.00004 1.89530 A26 1.97239 0.00001 -0.00017 0.00013 -0.00004 1.97235 A27 1.87567 -0.00001 0.00018 0.00022 0.00041 1.87607 A28 1.93750 0.00000 -0.00006 0.00003 -0.00004 1.93746 A29 1.86067 0.00001 0.00023 -0.00002 0.00021 1.86087 A30 1.91734 0.00000 0.00000 -0.00008 -0.00008 1.91726 A31 1.89555 0.00000 0.00003 0.00002 0.00005 1.89560 A32 1.97227 0.00001 -0.00011 0.00010 -0.00001 1.97225 A33 1.87742 -0.00001 -0.00003 -0.00011 -0.00014 1.87728 A34 1.93747 0.00000 -0.00010 0.00009 -0.00001 1.93746 A35 2.00218 0.00000 -0.00003 0.00001 -0.00002 2.00216 A36 2.16860 -0.00001 0.00001 -0.00005 -0.00004 2.16856 A37 2.11235 0.00001 0.00002 0.00004 0.00006 2.11241 A38 1.92213 0.00000 -0.00002 -0.00002 -0.00003 1.92209 A39 1.89435 0.00000 0.00015 -0.00003 0.00013 1.89447 A40 1.90820 0.00001 0.00001 0.00007 0.00008 1.90829 A41 1.87264 0.00000 -0.00018 0.00002 -0.00017 1.87247 A42 1.94043 0.00000 -0.00006 -0.00002 -0.00008 1.94035 A43 1.92538 0.00000 0.00010 -0.00002 0.00007 1.92545 A44 1.90897 0.00000 -0.00013 -0.00003 -0.00016 1.90881 A45 1.92179 0.00000 0.00012 0.00007 0.00019 1.92198 A46 1.89477 0.00000 -0.00002 -0.00008 -0.00011 1.89466 A47 1.93987 0.00000 0.00003 0.00004 0.00007 1.93994 A48 1.92546 0.00000 0.00002 -0.00007 -0.00004 1.92541 A49 1.87227 0.00000 -0.00002 0.00007 0.00005 1.87232 D1 0.00416 0.00000 -0.00079 -0.00038 -0.00117 0.00299 D2 -3.11861 0.00000 -0.00091 -0.00044 -0.00135 -3.11996 D3 -0.00632 0.00000 0.00096 0.00082 0.00178 -0.00454 D4 2.09684 0.00001 0.00085 0.00105 0.00190 2.09874 D5 -2.07689 0.00001 0.00100 0.00091 0.00191 -2.07499 D6 3.11471 0.00001 0.00109 0.00088 0.00198 3.11669 D7 -1.06531 0.00001 0.00098 0.00111 0.00209 -1.06322 D8 1.04414 0.00001 0.00113 0.00097 0.00210 1.04624 D9 -0.00008 -0.00001 0.00026 -0.00024 0.00001 -0.00007 D10 3.12254 0.00000 0.00040 -0.00024 0.00016 3.12270 D11 -0.00390 0.00001 0.00037 0.00074 0.00111 -0.00279 D12 -2.10869 0.00001 0.00027 0.00079 0.00106 -2.10763 D13 2.06558 0.00000 0.00041 0.00081 0.00122 2.06680 D14 -3.12475 0.00001 0.00021 0.00073 0.00095 -3.12380 D15 1.05364 0.00001 0.00012 0.00078 0.00090 1.05454 D16 -1.05528 0.00000 0.00026 0.00080 0.00106 -1.05422 D17 0.00599 -0.00001 -0.00078 -0.00092 -0.00170 0.00430 D18 -2.05209 -0.00002 -0.00054 -0.00122 -0.00176 -2.05384 D19 2.09406 -0.00001 -0.00069 -0.00095 -0.00164 2.09242 D20 2.06573 -0.00001 -0.00058 -0.00092 -0.00150 2.06423 D21 0.00765 -0.00002 -0.00034 -0.00122 -0.00156 0.00609 D22 -2.12938 -0.00001 -0.00050 -0.00095 -0.00145 -2.13083 D23 -2.08200 0.00000 -0.00089 -0.00083 -0.00173 -2.08372 D24 2.14310 -0.00002 -0.00065 -0.00113 -0.00178 2.14132 D25 0.00607 -0.00001 -0.00080 -0.00087 -0.00167 0.00440 D26 -2.98277 0.00002 0.00049 0.00063 0.00112 -2.98165 D27 1.15767 0.00000 0.00048 0.00057 0.00105 1.15872 D28 -0.96440 0.00001 0.00058 0.00050 0.00109 -0.96332 D29 -0.96674 0.00001 0.00055 0.00059 0.00114 -0.96560 D30 -3.10948 0.00000 0.00055 0.00053 0.00107 -3.10841 D31 1.05163 0.00000 0.00065 0.00046 0.00111 1.05274 D32 1.19981 0.00001 0.00040 0.00064 0.00104 1.20084 D33 -0.94294 0.00000 0.00039 0.00058 0.00097 -0.94197 D34 -3.06501 0.00000 0.00049 0.00051 0.00100 -3.06401 D35 2.97391 0.00000 0.00068 0.00069 0.00137 2.97528 D36 -1.16524 0.00000 0.00054 0.00061 0.00114 -1.16410 D37 0.95681 0.00001 0.00048 0.00056 0.00104 0.95785 D38 0.95790 -0.00001 0.00063 0.00065 0.00128 0.95918 D39 3.10194 0.00000 0.00048 0.00057 0.00105 3.10299 D40 -1.05920 0.00000 0.00043 0.00052 0.00095 -1.05825 D41 -1.20913 0.00000 0.00060 0.00076 0.00135 -1.20778 D42 0.93490 0.00001 0.00045 0.00067 0.00112 0.93603 D43 3.05695 0.00001 0.00039 0.00063 0.00102 3.05798 D44 -1.01555 0.00000 0.00002 -0.00011 -0.00008 -1.01564 D45 -3.12488 0.00000 0.00002 0.00015 0.00017 -3.12471 D46 1.01470 0.00000 0.00007 -0.00012 -0.00005 1.01466 D47 2.13920 0.00000 -0.00001 -0.00031 -0.00032 2.13888 D48 0.02988 0.00000 -0.00001 -0.00005 -0.00006 0.02982 D49 -2.11373 0.00000 0.00005 -0.00032 -0.00028 -2.11400 D50 0.00167 0.00000 -0.00027 -0.00024 -0.00051 0.00116 D51 -3.12833 0.00001 -0.00007 -0.00008 -0.00015 -3.12848 D52 3.12961 0.00000 -0.00025 -0.00002 -0.00027 3.12934 D53 -0.00038 0.00000 -0.00004 0.00013 0.00009 -0.00029 D54 -1.09012 0.00000 0.00068 0.00067 0.00135 -1.08877 D55 -3.13538 0.00001 0.00082 0.00068 0.00150 -3.13388 D56 1.04679 0.00001 0.00060 0.00068 0.00128 1.04807 D57 -3.09859 0.00000 0.00059 0.00085 0.00144 -3.09715 D58 1.13934 0.00000 0.00073 0.00086 0.00158 1.14092 D59 -0.96168 0.00001 0.00051 0.00086 0.00137 -0.96031 D60 1.01962 0.00000 0.00071 0.00052 0.00123 1.02086 D61 -1.02563 0.00000 0.00085 0.00053 0.00138 -1.02425 D62 -3.12665 0.00000 0.00063 0.00053 0.00116 -3.12549 D63 1.01577 -0.00001 0.00006 0.00002 0.00009 1.01586 D64 -2.13701 -0.00001 -0.00014 -0.00012 -0.00026 -2.13727 D65 3.12370 0.00000 0.00015 -0.00003 0.00012 3.12383 D66 -0.02908 0.00000 -0.00005 -0.00018 -0.00023 -0.02930 D67 -1.01474 -0.00001 -0.00007 0.00007 0.00000 -1.01474 D68 2.11566 -0.00001 -0.00027 -0.00008 -0.00035 2.11532 D69 -1.05420 0.00000 0.00040 0.00072 0.00112 -1.05308 D70 1.08229 0.00000 0.00043 0.00080 0.00123 1.08353 D71 3.12716 0.00000 0.00046 0.00087 0.00134 3.12850 D72 0.95329 0.00001 0.00067 0.00065 0.00131 0.95460 D73 3.08978 0.00001 0.00070 0.00072 0.00142 3.09120 D74 -1.14854 0.00001 0.00073 0.00080 0.00153 -1.14701 D75 3.11928 0.00001 0.00044 0.00076 0.00120 3.12047 D76 -1.02741 0.00001 0.00047 0.00083 0.00131 -1.02611 D77 1.01745 0.00001 0.00050 0.00091 0.00141 1.01887 D78 0.00579 0.00000 -0.00083 -0.00101 -0.00184 0.00395 D79 -2.11986 0.00000 -0.00092 -0.00110 -0.00202 -2.12188 D80 2.08876 -0.00001 -0.00093 -0.00117 -0.00210 2.08666 D81 2.13171 0.00000 -0.00088 -0.00099 -0.00188 2.12983 D82 0.00606 0.00000 -0.00097 -0.00109 -0.00206 0.00400 D83 -2.06851 -0.00001 -0.00098 -0.00116 -0.00214 -2.07064 D84 -2.07615 0.00000 -0.00109 -0.00100 -0.00209 -2.07824 D85 2.08139 0.00000 -0.00117 -0.00110 -0.00227 2.07912 D86 0.00683 0.00000 -0.00118 -0.00117 -0.00235 0.00448 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005738 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-2.851032D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328291 1.593375 -2.373258 2 8 0 -2.021208 0.447928 -2.724799 3 6 0 -1.350679 -0.712476 -2.378561 4 6 0 -0.041772 -0.341212 -1.709832 5 6 0 -0.024836 1.193951 -1.709974 6 1 0 0.772656 -0.765587 -2.279824 7 1 0 0.795589 1.599493 -2.285250 8 8 0 -1.807040 -1.790711 -2.587820 9 8 0 -1.764808 2.681252 -2.575040 10 6 0 1.264962 1.069906 0.383907 11 6 0 0.051015 1.720061 -0.251010 12 6 0 0.016081 -0.867126 -0.249874 13 6 0 1.246744 -0.249430 0.385192 14 1 0 2.053732 1.662368 0.801564 15 1 0 0.102105 2.798623 -0.252191 16 1 0 0.037911 -1.946706 -0.249619 17 1 0 2.018982 -0.862645 0.803794 18 6 0 -1.201268 1.223078 0.520080 19 1 0 -2.100232 1.628158 0.071623 20 1 0 -1.151594 1.596394 1.533802 21 6 0 -1.223990 -0.335395 0.517708 22 1 0 -2.132735 -0.712358 0.064350 23 1 0 -1.189799 -0.712974 1.530477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384112 0.000000 3 C 2.305966 1.384206 0.000000 4 C 2.416173 2.360311 1.516006 0.000000 5 C 1.516074 2.360493 2.416471 1.535257 0.000000 6 H 3.160286 3.078360 2.126292 1.080869 2.191008 7 H 2.125711 3.074680 3.156006 2.190575 1.080974 8 O 3.424512 2.253028 1.189389 2.447056 3.585398 9 O 1.189428 2.252977 3.424543 3.585070 2.447020 10 C 3.821117 4.566161 4.201154 2.842983 2.462377 11 C 2.534259 3.468726 3.522563 2.526978 1.552778 12 C 3.517124 3.464847 2.534415 1.552871 2.526184 13 C 4.199498 4.564851 3.820909 2.461264 2.844290 14 H 4.639217 5.524060 5.229062 3.835698 3.293582 15 H 2.827999 4.018460 4.354291 3.464676 2.171685 16 H 4.348393 4.012575 2.825580 2.171677 3.464145 17 H 5.227803 5.521929 4.637299 3.291946 3.837422 18 C 2.919702 3.435462 3.488669 2.960396 2.521504 19 H 2.564087 3.036308 3.470418 3.359949 2.769457 20 H 3.911054 4.495652 4.547208 3.937916 3.457401 21 C 3.476883 3.429724 2.923459 2.521826 2.956254 22 H 3.450430 3.022921 2.565039 2.767236 3.350445 23 H 4.536251 4.488464 3.912347 3.457712 3.936245 6 7 8 9 10 6 H 0.000000 7 H 2.365198 0.000000 8 O 2.792951 4.284707 0.000000 9 O 4.290288 2.794604 4.472181 0.000000 10 C 3.272135 2.761372 5.143101 4.531149 0.000000 11 C 3.288662 2.169576 4.608532 3.101970 1.516407 12 C 2.168736 3.291595 3.105282 4.600973 2.390287 13 C 2.755629 3.279225 4.532102 5.140167 1.319463 14 H 4.126873 3.333961 6.190093 5.198157 1.071264 15 H 4.155061 2.460114 5.491993 2.982410 2.178376 16 H 2.461022 4.158534 2.982510 5.484102 3.317673 17 H 3.327379 4.135336 5.196422 6.188117 2.116507 18 C 3.961140 3.463958 4.371376 3.467509 2.474732 19 H 4.417330 3.733825 4.341344 2.868160 3.425448 20 H 4.881131 4.286804 5.374929 4.293662 2.727488 21 C 3.463791 3.959680 3.478821 4.354048 2.861408 22 H 3.733535 4.409122 2.881480 4.314898 3.850055 23 H 4.286303 4.883548 4.301496 5.357861 3.243321 11 12 13 14 15 11 C 0.000000 12 C 2.587423 0.000000 13 C 2.390276 1.516373 0.000000 14 H 2.263210 3.414071 2.116499 0.000000 15 H 1.079772 3.666759 3.317693 2.492053 0.000000 16 H 3.666791 1.079801 2.178303 4.265435 4.745764 17 H 3.414071 2.263150 1.071266 2.525253 4.265490 18 C 1.552348 2.538449 2.859937 3.296550 2.185755 19 H 2.177246 3.287641 3.850443 4.217748 2.514981 20 H 2.155717 3.257897 3.237035 3.288562 2.491362 21 C 2.538004 1.552319 2.475778 3.849038 3.489032 22 H 3.284034 2.177177 3.426093 4.869221 4.173931 23 H 3.260824 2.155819 2.731902 4.085836 4.144663 16 17 18 19 20 16 H 0.000000 17 H 2.491888 0.000000 18 C 3.489345 3.847174 0.000000 19 H 4.177859 4.869096 1.083208 0.000000 20 H 4.141143 4.078276 1.081417 1.743241 0.000000 21 C 2.185750 3.297985 1.558641 2.195982 2.183918 22 H 2.516722 4.219729 2.195731 2.340754 2.907278 23 H 2.489599 3.293439 2.183880 2.904831 2.309687 21 22 23 21 C 0.000000 22 H 1.083260 0.000000 23 H 1.081404 1.743174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421761 -1.155858 -0.194524 2 8 0 2.111582 -0.005961 0.148475 3 6 0 1.431131 1.150088 -0.192941 4 6 0 0.117956 0.770380 -0.848429 5 6 0 0.113471 -0.764863 -0.853296 6 1 0 0.092674 1.188928 -1.844651 7 1 0 0.091830 -1.176257 -1.852691 8 8 0 1.866372 2.231259 0.044295 9 8 0 1.846893 -2.240879 0.043660 10 6 0 -2.337846 -0.648338 -0.651381 11 6 0 -1.104574 -1.290647 -0.046427 12 6 0 -1.093949 1.296717 -0.032547 13 6 0 -2.332757 0.671092 -0.643559 14 1 0 -3.139695 -1.245872 -1.035566 15 1 0 -1.130088 -2.369530 -0.082048 16 1 0 -1.110922 2.376125 -0.056203 17 1 0 -3.129839 1.279319 -1.020827 18 6 0 -0.984939 -0.784789 1.416304 19 1 0 -0.089425 -1.184049 1.876724 20 1 0 -1.829442 -1.157859 1.979418 21 6 0 -0.975082 0.773800 1.424204 22 1 0 -0.072595 1.156629 1.885084 23 1 0 -1.812300 1.151713 1.994891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784147 0.9303154 0.6866977 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 838.4734355784 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 0.000015 -0.000684 Ang= 0.10 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) = -605.718734789 A.U. after 9 cycles NFock= 9 Conv=0.93D-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 -0.000064297 0.000063099 -0.000023234 2 8 -0.000020181 -0.000012297 -0.000015291 3 6 -0.000002243 -0.000006911 -0.000003469 4 6 0.000048514 -0.000023548 0.000035409 5 6 0.000041466 -0.000000799 -0.000085092 6 1 -0.000034545 0.000010023 -0.000047242 7 1 0.000022059 0.000003431 0.000059307 8 8 -0.000007630 0.000028895 0.000019034 9 8 0.000011407 -0.000055618 0.000006637 10 6 -0.000012218 -0.000055059 0.000004154 11 6 0.000000563 0.000061040 0.000020217 12 6 0.000022207 -0.000070407 -0.000025644 13 6 0.000013586 0.000048530 0.000027663 14 1 0.000000073 -0.000001322 0.000002093 15 1 -0.000006677 0.000000049 -0.000007002 16 1 -0.000005713 0.000004246 -0.000012248 17 1 -0.000005291 0.000002747 0.000013228 18 6 -0.000004946 -0.000019209 0.000010006 19 1 0.000003555 -0.000003084 -0.000016318 20 1 0.000011326 -0.000007442 -0.000001947 21 6 -0.000019281 0.000041705 0.000045234 22 1 0.000000260 -0.000010065 -0.000012173 23 1 0.000008008 0.000001995 0.000006677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085092 RMS 0.000028854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062829 RMS 0.000012568 Search for a local minimum. Step number 24 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 14 15 16 17 18 19 20 21 22 23 24 DE= -4.38D-07 DEPred=-2.85D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.24D-02 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00168 0.00698 0.00855 0.01847 0.02068 Eigenvalues --- 0.02142 0.02231 0.03013 0.03139 0.03673 Eigenvalues --- 0.04249 0.04402 0.04652 0.05056 0.05213 Eigenvalues --- 0.05343 0.05551 0.05786 0.05888 0.06268 Eigenvalues --- 0.07125 0.07604 0.07869 0.07983 0.08214 Eigenvalues --- 0.09162 0.09569 0.10638 0.11215 0.12125 Eigenvalues --- 0.13620 0.15932 0.16026 0.16401 0.19623 Eigenvalues --- 0.21493 0.22704 0.24509 0.25110 0.26526 Eigenvalues --- 0.27864 0.29582 0.31328 0.33111 0.35293 Eigenvalues --- 0.35401 0.35503 0.35988 0.36694 0.36851 Eigenvalues --- 0.36863 0.36933 0.37720 0.37864 0.40670 Eigenvalues --- 0.41788 0.46180 0.48462 0.51209 0.54546 Eigenvalues --- 0.67791 1.12220 1.14771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.87503823D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19160 -1.53773 0.22357 0.14200 -0.01944 Iteration 1 RMS(Cart)= 0.00185291 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61559 0.00001 0.00007 0.00000 0.00007 2.61566 R2 2.86496 0.00006 -0.00028 0.00013 -0.00016 2.86481 R3 2.24769 -0.00006 -0.00001 -0.00002 -0.00003 2.24766 R4 2.61577 0.00000 0.00004 -0.00005 -0.00001 2.61576 R5 2.86484 0.00001 -0.00008 0.00010 0.00002 2.86485 R6 2.24762 -0.00003 -0.00001 0.00000 -0.00001 2.24761 R7 2.90121 0.00002 -0.00005 0.00009 0.00005 2.90126 R8 2.04255 -0.00001 0.00000 0.00002 0.00001 2.04256 R9 2.93450 0.00003 0.00025 -0.00018 0.00007 2.93457 R10 2.04274 -0.00001 -0.00001 -0.00003 -0.00004 2.04271 R11 2.93432 0.00003 0.00018 -0.00004 0.00015 2.93447 R12 2.86559 0.00002 -0.00018 0.00009 -0.00009 2.86550 R13 2.49342 -0.00002 0.00001 0.00004 0.00005 2.49347 R14 2.02440 0.00000 -0.00001 0.00001 0.00000 2.02440 R15 2.04047 0.00000 0.00003 0.00001 0.00004 2.04051 R16 2.93351 0.00000 -0.00005 0.00001 -0.00004 2.93348 R17 2.86553 0.00003 -0.00018 0.00011 -0.00007 2.86546 R18 2.04053 0.00000 0.00001 -0.00001 0.00000 2.04053 R19 2.93346 0.00003 -0.00008 -0.00001 -0.00009 2.93337 R20 2.02440 0.00000 0.00001 -0.00001 0.00000 2.02440 R21 2.04697 0.00000 0.00004 0.00001 0.00005 2.04701 R22 2.04358 0.00000 0.00000 -0.00001 -0.00001 2.04357 R23 2.94540 -0.00002 0.00006 -0.00004 0.00002 2.94542 R24 2.04706 0.00001 -0.00001 -0.00001 -0.00002 2.04704 R25 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 A1 1.90022 0.00000 -0.00009 0.00006 -0.00003 1.90019 A2 2.12951 -0.00001 0.00000 -0.00005 -0.00005 2.12946 A3 2.25327 0.00001 0.00010 -0.00002 0.00008 2.25335 A4 1.96896 0.00000 0.00004 -0.00005 -0.00001 1.96895 A5 1.89999 0.00002 -0.00004 0.00008 0.00004 1.90002 A6 2.12951 -0.00002 0.00002 -0.00006 -0.00003 2.12948 A7 2.25350 0.00000 0.00002 -0.00002 0.00000 2.25350 A8 1.82799 0.00000 -0.00005 -0.00004 -0.00009 1.82790 A9 1.89841 -0.00001 0.00020 -0.00017 0.00003 1.89845 A10 1.94330 0.00000 -0.00014 0.00004 -0.00010 1.94320 A11 1.96518 0.00000 0.00003 -0.00011 -0.00008 1.96510 A12 1.91593 0.00000 0.00015 0.00009 0.00023 1.91617 A13 1.91214 0.00002 -0.00018 0.00018 0.00000 1.91213 A14 1.82761 -0.00001 0.00016 -0.00005 0.00010 1.82771 A15 1.89743 0.00002 0.00009 0.00008 0.00018 1.89761 A16 1.94314 0.00000 -0.00004 0.00008 0.00004 1.94318 A17 1.96445 0.00001 0.00009 0.00008 0.00016 1.96461 A18 1.91692 0.00000 -0.00019 -0.00009 -0.00028 1.91664 A19 1.91330 -0.00001 -0.00010 -0.00009 -0.00018 1.91312 A20 2.00211 0.00001 0.00005 -0.00005 -0.00001 2.00210 A21 2.11246 -0.00001 0.00007 -0.00001 0.00006 2.11251 A22 2.16855 -0.00001 -0.00012 0.00007 -0.00005 2.16850 A23 1.86214 0.00001 -0.00021 -0.00007 -0.00028 1.86186 A24 1.91742 0.00000 -0.00010 0.00009 -0.00001 1.91740 A25 1.89530 0.00000 -0.00008 0.00014 0.00006 1.89536 A26 1.97235 0.00001 0.00008 -0.00009 -0.00001 1.97233 A27 1.87607 -0.00002 0.00031 -0.00005 0.00026 1.87634 A28 1.93746 0.00000 0.00000 -0.00001 -0.00002 1.93744 A29 1.86087 0.00001 0.00022 0.00019 0.00041 1.86128 A30 1.91726 0.00000 -0.00013 0.00005 -0.00008 1.91718 A31 1.89560 0.00000 0.00000 0.00003 0.00002 1.89562 A32 1.97225 0.00001 0.00010 0.00000 0.00010 1.97236 A33 1.87728 -0.00002 -0.00023 -0.00019 -0.00042 1.87686 A34 1.93746 0.00000 0.00004 -0.00006 -0.00002 1.93744 A35 2.00216 0.00000 0.00000 0.00001 0.00001 2.00217 A36 2.16856 0.00000 -0.00008 0.00001 -0.00008 2.16848 A37 2.11241 0.00000 0.00008 -0.00002 0.00006 2.11247 A38 1.92209 -0.00001 -0.00009 0.00001 -0.00007 1.92202 A39 1.89447 -0.00001 0.00008 0.00002 0.00010 1.89457 A40 1.90829 0.00001 0.00012 0.00008 0.00020 1.90849 A41 1.87247 0.00001 -0.00008 -0.00002 -0.00010 1.87237 A42 1.94035 0.00000 -0.00008 -0.00006 -0.00014 1.94020 A43 1.92545 -0.00001 0.00005 -0.00003 0.00002 1.92547 A44 1.90881 0.00000 -0.00013 -0.00006 -0.00019 1.90861 A45 1.92198 -0.00001 0.00016 -0.00006 0.00010 1.92208 A46 1.89466 0.00000 -0.00016 0.00000 -0.00016 1.89450 A47 1.93994 0.00000 0.00009 0.00005 0.00014 1.94009 A48 1.92541 0.00000 -0.00005 0.00005 0.00000 1.92541 A49 1.87232 0.00000 0.00010 0.00002 0.00011 1.87243 D1 0.00299 0.00000 -0.00098 -0.00016 -0.00114 0.00185 D2 -3.11996 0.00001 -0.00112 -0.00003 -0.00115 -3.12111 D3 -0.00454 0.00000 0.00163 0.00060 0.00223 -0.00230 D4 2.09874 0.00001 0.00187 0.00070 0.00257 2.10131 D5 -2.07499 0.00001 0.00178 0.00070 0.00248 -2.07250 D6 3.11669 -0.00001 0.00178 0.00045 0.00224 3.11892 D7 -1.06322 0.00001 0.00202 0.00056 0.00257 -1.06065 D8 1.04624 0.00000 0.00193 0.00055 0.00249 1.04872 D9 -0.00007 0.00000 -0.00013 -0.00037 -0.00049 -0.00056 D10 3.12270 -0.00001 -0.00011 -0.00038 -0.00049 3.12221 D11 -0.00279 0.00000 0.00114 0.00072 0.00186 -0.00093 D12 -2.10763 0.00001 0.00104 0.00095 0.00199 -2.10564 D13 2.06680 0.00000 0.00122 0.00082 0.00204 2.06884 D14 -3.12380 0.00001 0.00113 0.00074 0.00186 -3.12194 D15 1.05454 0.00002 0.00102 0.00097 0.00199 1.05653 D16 -1.05422 0.00000 0.00120 0.00084 0.00204 -1.05218 D17 0.00430 0.00000 -0.00163 -0.00077 -0.00240 0.00189 D18 -2.05384 -0.00002 -0.00188 -0.00088 -0.00276 -2.05661 D19 2.09242 -0.00001 -0.00169 -0.00076 -0.00244 2.08998 D20 2.06423 -0.00001 -0.00141 -0.00105 -0.00246 2.06177 D21 0.00609 -0.00004 -0.00166 -0.00116 -0.00282 0.00327 D22 -2.13083 -0.00002 -0.00146 -0.00104 -0.00250 -2.13333 D23 -2.08372 0.00001 -0.00151 -0.00084 -0.00235 -2.08608 D24 2.14132 -0.00002 -0.00177 -0.00095 -0.00271 2.13861 D25 0.00440 0.00000 -0.00157 -0.00082 -0.00239 0.00201 D26 -2.98165 0.00002 0.00121 0.00060 0.00181 -2.97984 D27 1.15872 0.00000 0.00102 0.00046 0.00148 1.16020 D28 -0.96332 0.00000 0.00105 0.00048 0.00154 -0.96178 D29 -0.96560 0.00002 0.00115 0.00063 0.00178 -0.96382 D30 -3.10841 0.00000 0.00097 0.00049 0.00145 -3.10695 D31 1.05274 -0.00001 0.00100 0.00051 0.00151 1.05425 D32 1.20084 0.00002 0.00116 0.00067 0.00183 1.20267 D33 -0.94197 0.00000 0.00098 0.00053 0.00150 -0.94046 D34 -3.06401 0.00000 0.00101 0.00055 0.00156 -3.06245 D35 2.97528 -0.00003 0.00117 0.00053 0.00171 2.97699 D36 -1.16410 -0.00001 0.00108 0.00043 0.00151 -1.16259 D37 0.95785 -0.00001 0.00096 0.00055 0.00151 0.95936 D38 0.95918 -0.00001 0.00112 0.00061 0.00173 0.96091 D39 3.10299 0.00000 0.00102 0.00050 0.00153 3.10452 D40 -1.05825 0.00001 0.00090 0.00063 0.00153 -1.05672 D41 -1.20778 -0.00001 0.00120 0.00063 0.00183 -1.20594 D42 0.93603 0.00001 0.00111 0.00053 0.00163 0.93766 D43 3.05798 0.00001 0.00099 0.00065 0.00164 3.05961 D44 -1.01564 0.00001 -0.00005 -0.00001 -0.00005 -1.01569 D45 -3.12471 0.00000 0.00017 -0.00001 0.00016 -3.12455 D46 1.01466 0.00000 -0.00009 0.00010 0.00001 1.01466 D47 2.13888 0.00001 -0.00018 -0.00009 -0.00028 2.13861 D48 0.02982 0.00000 0.00004 -0.00010 -0.00006 0.02975 D49 -2.11400 0.00000 -0.00023 0.00001 -0.00022 -2.11422 D50 0.00116 0.00000 -0.00044 -0.00018 -0.00062 0.00053 D51 -3.12848 0.00000 0.00002 -0.00007 -0.00006 -3.12854 D52 3.12934 0.00000 -0.00029 -0.00009 -0.00039 3.12896 D53 -0.00029 0.00000 0.00016 0.00002 0.00018 -0.00011 D54 -1.08877 0.00000 0.00130 0.00026 0.00156 -1.08721 D55 -3.13388 0.00000 0.00141 0.00026 0.00167 -3.13221 D56 1.04807 0.00000 0.00123 0.00024 0.00147 1.04953 D57 -3.09715 0.00000 0.00143 0.00029 0.00172 -3.09544 D58 1.14092 0.00000 0.00153 0.00029 0.00182 1.14275 D59 -0.96031 0.00000 0.00135 0.00027 0.00162 -0.95869 D60 1.02086 0.00000 0.00112 0.00045 0.00157 1.02243 D61 -1.02425 0.00000 0.00123 0.00045 0.00168 -1.02258 D62 -3.12549 0.00000 0.00104 0.00043 0.00147 -3.12401 D63 1.01586 -0.00001 -0.00002 -0.00006 -0.00008 1.01578 D64 -2.13727 -0.00001 -0.00046 -0.00016 -0.00063 -2.13790 D65 3.12383 0.00000 0.00002 0.00013 0.00015 3.12397 D66 -0.02930 0.00000 -0.00042 0.00002 -0.00040 -0.02970 D67 -1.01474 -0.00001 -0.00002 -0.00009 -0.00010 -1.01485 D68 2.11532 0.00000 -0.00046 -0.00019 -0.00065 2.11467 D69 -1.05308 0.00000 0.00111 0.00034 0.00145 -1.05162 D70 1.08353 0.00000 0.00124 0.00033 0.00157 1.08510 D71 3.12850 0.00000 0.00135 0.00032 0.00167 3.13017 D72 0.95460 0.00001 0.00125 0.00047 0.00172 0.95632 D73 3.09120 0.00000 0.00138 0.00046 0.00184 3.09304 D74 -1.14701 0.00000 0.00149 0.00045 0.00194 -1.14507 D75 3.12047 0.00001 0.00125 0.00030 0.00155 3.12203 D76 -1.02611 0.00000 0.00138 0.00029 0.00167 -1.02443 D77 1.01887 0.00000 0.00149 0.00028 0.00177 1.02063 D78 0.00395 0.00000 -0.00176 -0.00054 -0.00230 0.00165 D79 -2.12188 0.00001 -0.00193 -0.00046 -0.00239 -2.12427 D80 2.08666 0.00000 -0.00208 -0.00054 -0.00262 2.08404 D81 2.12983 -0.00001 -0.00184 -0.00051 -0.00235 2.12748 D82 0.00400 0.00000 -0.00201 -0.00043 -0.00244 0.00156 D83 -2.07064 -0.00001 -0.00215 -0.00052 -0.00267 -2.07331 D84 -2.07824 0.00000 -0.00197 -0.00059 -0.00256 -2.08079 D85 2.07912 0.00001 -0.00213 -0.00051 -0.00265 2.07647 D86 0.00448 0.00000 -0.00228 -0.00060 -0.00288 0.00160 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007314 0.001800 NO RMS Displacement 0.001853 0.001200 NO Predicted change in Energy=-2.419812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326503 1.594718 -2.374798 2 8 0 -2.021348 0.449850 -2.724568 3 6 0 -1.352470 -0.711120 -2.377052 4 6 0 -0.042391 -0.341040 -1.709941 5 6 0 -0.024235 1.194135 -1.710074 6 1 0 0.770983 -0.765972 -2.281035 7 1 0 0.797310 1.599173 -2.284069 8 8 0 -1.810819 -1.788900 -2.584274 9 8 0 -1.760950 2.682969 -2.578911 10 6 0 1.264444 1.070243 0.384233 11 6 0 0.050311 1.719815 -0.250807 12 6 0 0.016799 -0.867384 -0.250150 13 6 0 1.247154 -0.249132 0.384887 14 1 0 2.052766 1.663018 0.802294 15 1 0 0.100725 2.798431 -0.251598 16 1 0 0.039231 -1.946951 -0.250335 17 1 0 2.019735 -0.861936 0.803462 18 6 0 -1.202129 1.221823 0.519340 19 1 0 -2.101128 1.625275 0.069429 20 1 0 -1.154258 1.596203 1.532751 21 6 0 -1.223019 -0.336688 0.518459 22 1 0 -2.131849 -0.715287 0.066666 23 1 0 -1.186834 -0.713279 1.531534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384150 0.000000 3 C 2.305985 1.384202 0.000000 4 C 2.416224 2.360348 1.516016 0.000000 5 C 1.515991 2.360427 2.416415 1.535282 0.000000 6 H 3.159287 3.077670 2.126330 1.080876 2.190978 7 H 2.125755 3.075681 3.157159 2.190696 1.080955 8 O 3.424516 2.252999 1.189384 2.447058 3.585331 9 O 1.189410 2.252963 3.424535 3.585133 2.446974 10 C 3.821039 4.565738 4.200737 2.843432 2.462146 11 C 2.534286 3.467575 3.521102 2.526814 1.552855 12 C 3.518599 3.465817 2.534369 1.552910 2.526444 13 C 4.199923 4.565127 3.820967 2.461641 2.843995 14 H 4.638754 5.523489 5.228805 3.836308 3.293292 15 H 2.827346 4.016790 4.352732 3.464610 2.171758 16 H 4.349942 4.014034 2.826134 2.171650 3.464287 17 H 5.228173 5.522511 4.637907 3.292551 3.837069 18 C 2.920712 3.433657 3.485392 2.959261 2.521604 19 H 2.564220 3.032228 3.464751 3.357223 2.768754 20 H 3.911344 4.493410 4.544182 3.937538 3.457531 21 C 3.480227 3.431209 2.922490 2.521838 2.957509 22 H 3.456220 3.026672 2.564997 2.768073 3.353317 23 H 4.539360 4.490399 3.912095 3.457668 3.936735 6 7 8 9 10 6 H 0.000000 7 H 2.365294 0.000000 8 O 2.793571 4.286199 0.000000 9 O 4.288893 2.793964 4.472150 0.000000 10 C 3.273964 2.760040 5.142370 4.531459 0.000000 11 C 3.289427 2.169497 4.606512 3.102966 1.516357 12 C 2.168772 3.290886 3.104434 4.603099 2.390285 13 C 2.756991 3.277487 4.531887 5.141012 1.319489 14 H 4.129150 3.332549 6.189658 5.197814 1.071265 15 H 4.156059 2.460567 5.489898 2.982541 2.178338 16 H 2.460471 4.157614 2.982438 5.486263 3.317723 17 H 3.329071 4.133307 5.197033 6.188730 2.116491 18 C 3.960631 3.463993 4.366620 3.470790 2.474917 19 H 4.414948 3.733709 4.333937 2.871958 3.425528 20 H 4.881740 4.286810 5.370278 4.295917 2.728708 21 C 3.463740 3.960234 3.475828 4.359059 2.860934 22 H 3.733725 4.411650 2.878052 4.322591 3.850166 23 H 4.286199 4.882938 4.299557 5.362822 3.241298 11 12 13 14 15 11 C 0.000000 12 C 2.587417 0.000000 13 C 2.390249 1.516338 0.000000 14 H 2.263200 3.414050 2.116497 0.000000 15 H 1.079793 3.666776 3.317688 2.492050 0.000000 16 H 3.666783 1.079800 2.178342 4.265470 4.745780 17 H 3.414023 2.263158 1.071268 2.525171 4.265447 18 C 1.552329 2.538245 2.860205 3.296825 2.185741 19 H 2.177195 3.286502 3.850183 4.218217 2.515454 20 H 2.155770 3.258738 3.238770 3.289838 2.490830 21 C 2.538177 1.552271 2.475330 3.848396 3.489162 22 H 3.285169 2.177199 3.425818 4.869137 4.175152 23 H 3.259940 2.155662 2.730298 4.083330 4.143606 16 17 18 19 20 16 H 0.000000 17 H 2.492016 0.000000 18 C 3.489198 3.847491 0.000000 19 H 4.176624 4.868936 1.083233 0.000000 20 H 4.142192 4.080263 1.081413 1.743192 0.000000 21 C 2.185696 3.297357 1.558651 2.195906 2.183937 22 H 2.516163 4.219008 2.195835 2.340766 2.906558 23 H 2.490028 3.291545 2.183893 2.905602 2.309712 21 22 23 21 C 0.000000 22 H 1.083249 0.000000 23 H 1.081411 1.743243 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424352 -1.154266 -0.194015 2 8 0 2.111472 -0.002646 0.148782 3 6 0 1.428549 1.151716 -0.193389 4 6 0 0.116784 0.768820 -0.849871 5 6 0 0.114791 -0.766460 -0.851955 6 1 0 0.092148 1.185439 -1.846924 7 1 0 0.092332 -1.179851 -1.850487 8 8 0 1.861055 2.233941 0.044015 9 8 0 1.852409 -2.238201 0.043784 10 6 0 -2.336447 -0.654728 -0.649196 11 6 0 -1.101633 -1.292379 -0.042587 12 6 0 -1.096895 1.295026 -0.036471 13 6 0 -2.334169 0.664754 -0.645727 14 1 0 -3.137092 -1.255192 -1.031322 15 1 0 -1.124794 -2.371444 -0.074790 16 1 0 -1.116136 2.374315 -0.063517 17 1 0 -3.132700 1.269967 -1.024780 18 6 0 -0.982235 -0.781682 1.418461 19 1 0 -0.084709 -1.176304 1.879020 20 1 0 -1.824636 -1.156189 1.983756 21 6 0 -0.977937 0.776960 1.421954 22 1 0 -0.077480 1.164448 1.882887 23 1 0 -1.817378 1.153503 1.990288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784244 0.9303089 0.6866903 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 838.4730122594 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000863 0.000011 -0.000963 Ang= 0.15 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) = -605.718735193 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000083410 0.000036169 -0.000032779 2 8 -0.000000322 -0.000013604 -0.000011477 3 6 -0.000012503 0.000015650 -0.000016300 4 6 0.000058880 -0.000009431 0.000077660 5 6 0.000072175 -0.000013554 -0.000044178 6 1 -0.000031411 0.000013025 -0.000058228 7 1 0.000010681 0.000002700 0.000050651 8 8 -0.000006883 0.000005648 0.000016173 9 8 0.000002367 -0.000027398 0.000014304 10 6 0.000006893 -0.000099725 0.000013584 11 6 0.000005445 0.000072566 -0.000012229 12 6 0.000001865 -0.000085874 -0.000047363 13 6 0.000036177 0.000084961 0.000028357 14 1 -0.000002380 0.000002623 -0.000000515 15 1 -0.000007121 -0.000011001 -0.000014371 16 1 0.000002148 0.000006495 -0.000002304 17 1 -0.000004718 -0.000002301 0.000002753 18 6 -0.000049387 -0.000018973 0.000010694 19 1 0.000004924 -0.000002897 -0.000012270 20 1 0.000017904 -0.000008583 0.000001340 21 6 -0.000019108 0.000051564 0.000043412 22 1 0.000003132 -0.000003496 -0.000010645 23 1 -0.000005345 0.000005435 0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099725 RMS 0.000033933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078985 RMS 0.000012979 Search for a local minimum. Step number 25 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -4.04D-07 DEPred=-2.42D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.67D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00121 0.00705 0.00824 0.01822 0.02060 Eigenvalues --- 0.02129 0.02229 0.03011 0.03148 0.03657 Eigenvalues --- 0.04320 0.04373 0.04597 0.05061 0.05206 Eigenvalues --- 0.05335 0.05529 0.05815 0.05861 0.06276 Eigenvalues --- 0.07209 0.07606 0.07913 0.07985 0.08352 Eigenvalues --- 0.09167 0.09633 0.10232 0.11205 0.11477 Eigenvalues --- 0.13758 0.15988 0.16076 0.16406 0.19622 Eigenvalues --- 0.21613 0.22897 0.24677 0.25147 0.26625 Eigenvalues --- 0.28531 0.29231 0.31327 0.32425 0.35281 Eigenvalues --- 0.35354 0.35448 0.36002 0.36683 0.36859 Eigenvalues --- 0.36879 0.37016 0.37747 0.37833 0.40677 Eigenvalues --- 0.42675 0.46277 0.47600 0.51112 0.54538 Eigenvalues --- 0.69654 1.11974 1.13612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.08282947D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96859 -1.34992 0.03591 0.34479 0.00062 Iteration 1 RMS(Cart)= 0.00125090 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61566 0.00000 0.00002 0.00001 0.00003 2.61570 R2 2.86481 0.00008 0.00011 0.00001 0.00012 2.86493 R3 2.24766 -0.00003 -0.00006 0.00002 -0.00004 2.24762 R4 2.61576 -0.00001 -0.00002 -0.00001 -0.00003 2.61573 R5 2.86485 0.00002 0.00006 0.00003 0.00009 2.86495 R6 2.24761 -0.00001 -0.00002 0.00002 0.00000 2.24761 R7 2.90126 0.00000 0.00007 -0.00003 0.00004 2.90130 R8 2.04256 0.00000 0.00000 0.00002 0.00003 2.04259 R9 2.93457 0.00001 0.00010 -0.00006 0.00004 2.93461 R10 2.04271 -0.00002 -0.00005 -0.00002 -0.00007 2.04264 R11 2.93447 0.00000 0.00013 -0.00007 0.00006 2.93453 R12 2.86550 0.00004 0.00001 0.00002 0.00003 2.86553 R13 2.49347 -0.00005 -0.00002 -0.00004 -0.00006 2.49341 R14 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R15 2.04051 -0.00001 0.00001 -0.00002 -0.00001 2.04050 R16 2.93348 0.00002 0.00001 0.00006 0.00006 2.93354 R17 2.86546 0.00004 0.00004 0.00001 0.00005 2.86552 R18 2.04053 -0.00001 -0.00002 -0.00001 -0.00002 2.04050 R19 2.93337 0.00005 0.00006 0.00008 0.00015 2.93351 R20 2.02440 0.00000 0.00000 0.00000 0.00000 2.02441 R21 2.04701 0.00000 0.00002 -0.00001 0.00002 2.04703 R22 2.04357 0.00000 -0.00002 0.00001 0.00000 2.04357 R23 2.94542 -0.00002 -0.00004 0.00000 -0.00003 2.94539 R24 2.04704 0.00000 0.00000 -0.00001 -0.00001 2.04703 R25 2.04357 0.00000 0.00001 -0.00002 0.00000 2.04357 A1 1.90019 -0.00001 0.00001 -0.00008 -0.00007 1.90012 A2 2.12946 0.00000 -0.00006 0.00008 0.00002 2.12948 A3 2.25335 0.00001 0.00005 -0.00001 0.00004 2.25340 A4 1.96895 0.00000 -0.00004 0.00007 0.00003 1.96898 A5 1.90002 0.00002 0.00010 -0.00004 0.00006 1.90009 A6 2.12948 -0.00001 -0.00009 0.00009 0.00000 2.12948 A7 2.25350 -0.00001 -0.00002 -0.00005 -0.00007 2.25343 A8 1.82790 0.00000 -0.00008 -0.00001 -0.00009 1.82781 A9 1.89845 -0.00001 -0.00011 -0.00012 -0.00024 1.89821 A10 1.94320 0.00000 -0.00013 0.00000 -0.00013 1.94307 A11 1.96510 -0.00001 -0.00010 -0.00006 -0.00016 1.96494 A12 1.91617 0.00000 0.00018 0.00005 0.00023 1.91640 A13 1.91213 0.00002 0.00022 0.00013 0.00035 1.91248 A14 1.82771 -0.00001 0.00002 0.00005 0.00007 1.82778 A15 1.89761 0.00002 0.00026 0.00003 0.00029 1.89790 A16 1.94318 -0.00001 -0.00003 -0.00004 -0.00007 1.94311 A17 1.96461 0.00000 0.00015 0.00003 0.00018 1.96479 A18 1.91664 0.00000 -0.00017 -0.00001 -0.00018 1.91646 A19 1.91312 -0.00001 -0.00020 -0.00006 -0.00027 1.91285 A20 2.00210 0.00001 0.00005 0.00003 0.00008 2.00218 A21 2.11251 -0.00001 0.00001 -0.00004 -0.00003 2.11248 A22 2.16850 0.00000 -0.00006 0.00001 -0.00005 2.16845 A23 1.86186 0.00000 -0.00011 -0.00009 -0.00020 1.86166 A24 1.91740 0.00000 -0.00005 -0.00004 -0.00009 1.91731 A25 1.89536 0.00000 0.00005 0.00000 0.00005 1.89540 A26 1.97233 0.00001 0.00007 0.00003 0.00010 1.97243 A27 1.87634 -0.00001 0.00002 0.00010 0.00012 1.87646 A28 1.93744 0.00000 0.00002 0.00000 0.00002 1.93746 A29 1.86128 0.00000 0.00027 0.00000 0.00027 1.86155 A30 1.91718 0.00000 -0.00006 0.00007 0.00001 1.91719 A31 1.89562 -0.00001 0.00002 -0.00013 -0.00010 1.89551 A32 1.97236 0.00000 0.00013 -0.00004 0.00009 1.97245 A33 1.87686 -0.00001 -0.00040 0.00004 -0.00036 1.87650 A34 1.93744 0.00001 0.00003 0.00005 0.00008 1.93752 A35 2.00217 0.00000 0.00001 0.00000 0.00001 2.00218 A36 2.16848 0.00000 -0.00005 0.00003 -0.00002 2.16846 A37 2.11247 0.00000 0.00004 -0.00003 0.00001 2.11247 A38 1.92202 -0.00001 -0.00004 -0.00002 -0.00005 1.92197 A39 1.89457 0.00000 -0.00002 -0.00004 -0.00006 1.89451 A40 1.90849 0.00000 0.00016 -0.00004 0.00011 1.90860 A41 1.87237 0.00001 0.00004 0.00003 0.00007 1.87244 A42 1.94020 0.00000 -0.00007 0.00004 -0.00003 1.94018 A43 1.92547 -0.00001 -0.00008 0.00003 -0.00005 1.92543 A44 1.90861 0.00000 -0.00009 0.00004 -0.00005 1.90857 A45 1.92208 -0.00001 -0.00003 0.00001 -0.00002 1.92206 A46 1.89450 0.00001 -0.00007 0.00000 -0.00006 1.89444 A47 1.94009 0.00000 0.00009 0.00000 0.00009 1.94018 A48 1.92541 0.00000 0.00000 -0.00003 -0.00003 1.92538 A49 1.87243 0.00000 0.00009 -0.00003 0.00007 1.87249 D1 0.00185 0.00000 -0.00036 0.00011 -0.00024 0.00161 D2 -3.12111 0.00001 -0.00030 0.00020 -0.00009 -3.12120 D3 -0.00230 0.00000 0.00110 0.00011 0.00121 -0.00110 D4 2.10131 0.00001 0.00141 0.00019 0.00160 2.10291 D5 -2.07250 0.00000 0.00131 0.00011 0.00141 -2.07109 D6 3.11892 -0.00001 0.00103 0.00001 0.00104 3.11997 D7 -1.06065 0.00000 0.00134 0.00009 0.00144 -1.05921 D8 1.04872 -0.00001 0.00124 0.00001 0.00125 1.04997 D9 -0.00056 0.00000 -0.00057 -0.00030 -0.00087 -0.00143 D10 3.12221 -0.00001 -0.00066 -0.00025 -0.00091 3.12129 D11 -0.00093 0.00000 0.00122 0.00034 0.00156 0.00064 D12 -2.10564 0.00001 0.00144 0.00048 0.00192 -2.10372 D13 2.06884 -0.00001 0.00132 0.00040 0.00172 2.07055 D14 -3.12194 0.00000 0.00132 0.00030 0.00161 -3.12033 D15 1.05653 0.00002 0.00154 0.00043 0.00197 1.05850 D16 -1.05218 0.00000 0.00142 0.00035 0.00177 -1.05041 D17 0.00189 0.00000 -0.00136 -0.00027 -0.00163 0.00027 D18 -2.05661 -0.00002 -0.00175 -0.00035 -0.00211 -2.05872 D19 2.08998 -0.00001 -0.00147 -0.00029 -0.00176 2.08822 D20 2.06177 -0.00001 -0.00160 -0.00045 -0.00205 2.05972 D21 0.00327 -0.00004 -0.00199 -0.00054 -0.00253 0.00074 D22 -2.13333 -0.00003 -0.00171 -0.00047 -0.00218 -2.13551 D23 -2.08608 0.00001 -0.00125 -0.00029 -0.00154 -2.08762 D24 2.13861 -0.00001 -0.00165 -0.00037 -0.00202 2.13659 D25 0.00201 0.00000 -0.00136 -0.00031 -0.00167 0.00033 D26 -2.97984 0.00001 0.00115 0.00020 0.00135 -2.97849 D27 1.16020 0.00000 0.00086 0.00021 0.00107 1.16127 D28 -0.96178 0.00000 0.00084 0.00019 0.00103 -0.96075 D29 -0.96382 0.00001 0.00109 0.00022 0.00131 -0.96251 D30 -3.10695 0.00000 0.00080 0.00022 0.00102 -3.10594 D31 1.05425 -0.00001 0.00078 0.00020 0.00098 1.05523 D32 1.20267 0.00002 0.00124 0.00027 0.00150 1.20418 D33 -0.94046 0.00000 0.00094 0.00027 0.00121 -0.93925 D34 -3.06245 0.00000 0.00092 0.00025 0.00118 -3.06127 D35 2.97699 -0.00002 0.00080 0.00025 0.00105 2.97804 D36 -1.16259 -0.00001 0.00079 0.00021 0.00099 -1.16160 D37 0.95936 -0.00001 0.00081 0.00019 0.00100 0.96035 D38 0.96091 -0.00001 0.00090 0.00021 0.00112 0.96203 D39 3.10452 0.00000 0.00089 0.00017 0.00106 3.10557 D40 -1.05672 0.00000 0.00091 0.00015 0.00106 -1.05566 D41 -1.20594 -0.00001 0.00097 0.00022 0.00119 -1.20475 D42 0.93766 0.00000 0.00096 0.00018 0.00113 0.93880 D43 3.05961 0.00000 0.00098 0.00016 0.00114 3.06075 D44 -1.01569 0.00001 0.00002 0.00001 0.00003 -1.01566 D45 -3.12455 0.00000 0.00012 0.00010 0.00022 -3.12433 D46 1.01466 0.00000 0.00003 0.00001 0.00004 1.01471 D47 2.13861 0.00001 -0.00010 -0.00003 -0.00013 2.13848 D48 0.02975 0.00000 0.00001 0.00005 0.00006 0.02981 D49 -2.11422 0.00000 -0.00008 -0.00004 -0.00012 -2.11434 D50 0.00053 0.00000 -0.00033 -0.00010 -0.00043 0.00010 D51 -3.12854 0.00000 0.00003 -0.00003 0.00000 -3.12854 D52 3.12896 0.00000 -0.00022 -0.00005 -0.00027 3.12869 D53 -0.00011 0.00000 0.00014 0.00002 0.00016 0.00005 D54 -1.08721 0.00000 0.00085 0.00010 0.00094 -1.08627 D55 -3.13221 0.00000 0.00082 0.00010 0.00092 -3.13129 D56 1.04953 0.00000 0.00084 0.00011 0.00095 1.05048 D57 -3.09544 0.00001 0.00094 0.00015 0.00109 -3.09434 D58 1.14275 0.00000 0.00092 0.00015 0.00107 1.14382 D59 -0.95869 0.00001 0.00094 0.00016 0.00110 -0.95759 D60 1.02243 0.00000 0.00082 0.00005 0.00087 1.02330 D61 -1.02258 -0.00001 0.00080 0.00005 0.00085 -1.02172 D62 -3.12401 0.00000 0.00082 0.00006 0.00088 -3.12313 D63 1.01578 -0.00001 -0.00015 0.00001 -0.00015 1.01563 D64 -2.13790 -0.00001 -0.00050 -0.00006 -0.00056 -2.13846 D65 3.12397 0.00000 0.00004 0.00007 0.00011 3.12408 D66 -0.02970 0.00000 -0.00031 0.00000 -0.00031 -0.03001 D67 -1.01485 0.00000 -0.00012 0.00013 0.00001 -1.01483 D68 2.11467 0.00000 -0.00047 0.00006 -0.00041 2.11426 D69 -1.05162 0.00001 0.00094 0.00008 0.00102 -1.05061 D70 1.08510 0.00000 0.00098 0.00011 0.00109 1.08619 D71 3.13017 0.00001 0.00103 0.00009 0.00112 3.13129 D72 0.95632 0.00000 0.00106 0.00004 0.00110 0.95742 D73 3.09304 0.00000 0.00110 0.00007 0.00117 3.09422 D74 -1.14507 0.00000 0.00115 0.00005 0.00120 -1.14387 D75 3.12203 0.00000 0.00097 0.00005 0.00102 3.12305 D76 -1.02443 0.00000 0.00101 0.00008 0.00109 -1.02334 D77 1.02063 0.00000 0.00107 0.00006 0.00113 1.02176 D78 0.00165 0.00000 -0.00136 -0.00015 -0.00151 0.00014 D79 -2.12427 0.00000 -0.00132 -0.00020 -0.00151 -2.12578 D80 2.08404 0.00000 -0.00149 -0.00014 -0.00163 2.08241 D81 2.12748 -0.00001 -0.00134 -0.00018 -0.00152 2.12596 D82 0.00156 0.00000 -0.00130 -0.00022 -0.00152 0.00004 D83 -2.07331 0.00000 -0.00148 -0.00016 -0.00164 -2.07495 D84 -2.08079 0.00000 -0.00138 -0.00010 -0.00147 -2.08227 D85 2.07647 0.00001 -0.00134 -0.00014 -0.00148 2.07500 D86 0.00160 0.00001 -0.00152 -0.00008 -0.00160 0.00000 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005346 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-9.815772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325348 1.595629 -2.375848 2 8 0 -2.021287 0.451120 -2.724682 3 6 0 -1.353686 -0.710202 -2.375961 4 6 0 -0.042730 -0.340945 -1.710007 5 6 0 -0.023744 1.194241 -1.710165 6 1 0 0.769720 -0.766166 -2.282227 7 1 0 0.798621 1.598982 -2.283127 8 8 0 -1.813508 -1.787687 -2.581445 9 8 0 -1.758585 2.684118 -2.581139 10 6 0 1.264078 1.070425 0.384500 11 6 0 0.049849 1.719672 -0.250727 12 6 0 0.017367 -0.867656 -0.250364 13 6 0 1.247480 -0.248929 0.384746 14 1 0 2.052044 1.663445 0.802885 15 1 0 0.099779 2.798304 -0.251375 16 1 0 0.040238 -1.947201 -0.250831 17 1 0 2.020258 -0.861436 0.803394 18 6 0 -1.202752 1.220990 0.518780 19 1 0 -2.101748 1.623402 0.067911 20 1 0 -1.155914 1.596018 1.531998 21 6 0 -1.222384 -0.337519 0.518895 22 1 0 -2.131214 -0.717228 0.068047 23 1 0 -1.185006 -0.713412 1.532185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384166 0.000000 3 C 2.306005 1.384184 0.000000 4 C 2.416355 2.360428 1.516064 0.000000 5 C 1.516053 2.360434 2.416388 1.535303 0.000000 6 H 3.158505 3.076894 2.126211 1.080890 2.190898 7 H 2.125994 3.076432 3.158065 2.190812 1.080919 8 O 3.424529 2.252987 1.189384 2.447064 3.585286 9 O 1.189389 2.252975 3.424536 3.585252 2.447039 10 C 3.821058 4.565542 4.200412 2.843707 2.461999 11 C 2.534302 3.466883 3.520058 2.526699 1.552885 12 C 3.519706 3.466630 2.534312 1.552930 2.526682 13 C 4.200323 4.565462 3.821039 2.461930 2.843835 14 H 4.638504 5.523177 5.228600 3.836703 3.293094 15 H 2.826799 4.015649 4.351555 3.464506 2.171714 16 H 4.351111 4.015192 2.826547 2.171667 3.464449 17 H 5.228559 5.523062 4.638391 3.293025 3.836891 18 C 2.921345 3.432600 3.483075 2.958511 2.521700 19 H 2.564279 3.029735 3.460898 3.355474 2.768363 20 H 3.911518 4.492103 4.542016 3.937208 3.457580 21 C 3.482413 3.432345 2.921699 2.521825 2.958333 22 H 3.459963 3.029266 2.564716 2.768543 3.355172 23 H 4.541375 4.491816 3.911785 3.457648 3.937067 6 7 8 9 10 6 H 0.000000 7 H 2.365325 0.000000 8 O 2.793941 4.287393 0.000000 9 O 4.287906 2.793856 4.472143 0.000000 10 C 3.275498 2.759032 5.141708 4.531612 0.000000 11 C 3.290075 2.169303 4.604987 3.103450 1.516373 12 C 2.169056 3.290408 3.103626 4.604520 2.390292 13 C 2.758357 3.276247 4.531634 5.141562 1.319458 14 H 4.131015 3.331471 6.189224 5.197526 1.071266 15 H 4.156756 2.460644 5.488279 2.982340 2.178416 16 H 2.460398 4.157016 2.982210 5.487733 3.317754 17 H 3.330763 4.131908 5.197387 6.189157 2.116451 18 C 3.960439 3.463965 4.363090 3.472634 2.475066 19 H 4.413447 3.733646 4.328706 2.874081 3.425609 20 H 4.882243 4.286654 5.366778 4.297100 2.729352 21 C 3.463886 3.960534 3.473402 4.362111 2.860570 22 H 3.733846 4.413250 2.875174 4.327376 3.850176 23 H 4.286429 4.882473 4.297793 5.365783 3.239948 11 12 13 14 15 11 C 0.000000 12 C 2.587531 0.000000 13 C 2.390300 1.516366 0.000000 14 H 2.263194 3.414047 2.116444 0.000000 15 H 1.079787 3.666885 3.317754 2.492129 0.000000 16 H 3.666885 1.079788 2.178422 4.265495 4.745878 17 H 3.414059 2.263188 1.071269 2.525081 4.265498 18 C 1.552363 2.538250 2.860465 3.296995 2.185782 19 H 2.177192 3.285927 3.850108 4.218504 2.515762 20 H 2.155752 3.259308 3.239802 3.290464 2.490518 21 C 2.538292 1.552349 2.475090 3.847907 3.489243 22 H 3.285899 2.177249 3.425664 4.869008 4.175922 23 H 3.259376 2.155683 2.729349 4.081644 4.142934 16 17 18 19 20 16 H 0.000000 17 H 2.492139 0.000000 18 C 3.489235 3.847765 0.000000 19 H 4.175992 4.868910 1.083242 0.000000 20 H 4.142905 4.081423 1.081411 1.743245 0.000000 21 C 2.185811 3.296992 1.558633 2.195878 2.183886 22 H 2.515894 4.218561 2.195881 2.340815 2.906109 23 H 2.490502 3.290404 2.183854 2.906065 2.309613 21 22 23 21 C 0.000000 22 H 1.083243 0.000000 23 H 1.081410 1.743280 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426197 -1.153145 -0.193774 2 8 0 2.111556 -0.000315 0.148550 3 6 0 1.426721 1.152860 -0.193727 4 6 0 0.115890 0.767800 -0.850919 5 6 0 0.115659 -0.767503 -0.851184 6 1 0 0.092052 1.183058 -1.848575 7 1 0 0.092432 -1.182267 -1.849090 8 8 0 1.857140 2.235823 0.044110 9 8 0 1.856074 -2.236320 0.044099 10 6 0 -2.335509 -0.659072 -0.647581 11 6 0 -1.099535 -1.293610 -0.040032 12 6 0 -1.098936 1.293920 -0.039139 13 6 0 -2.335232 0.660385 -0.647061 14 1 0 -3.135347 -1.261562 -1.028206 15 1 0 -1.120956 -2.372769 -0.070001 16 1 0 -1.119780 2.373109 -0.068463 17 1 0 -3.134835 1.263519 -1.027171 18 6 0 -0.980204 -0.779668 1.419919 19 1 0 -0.081321 -1.171193 1.880495 20 1 0 -1.821260 -1.155113 1.986590 21 6 0 -0.979721 0.778965 1.420449 22 1 0 -0.080575 1.169622 1.881254 23 1 0 -1.820556 1.154500 1.987384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784197 0.9303274 0.6866950 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 838.4709981639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.83D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\exo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 -0.000013 -0.000673 Ang= 0.10 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) = -605.718735399 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000026874 -0.000012633 -0.000010714 2 8 -0.000003766 -0.000007285 -0.000009590 3 6 -0.000008291 0.000023475 -0.000009311 4 6 0.000025335 0.000003340 0.000055819 5 6 0.000038920 -0.000014192 -0.000003999 6 1 -0.000011079 0.000004833 -0.000028247 7 1 0.000001807 0.000001668 0.000015636 8 8 -0.000006108 -0.000000232 0.000004396 9 8 -0.000005752 -0.000003199 0.000005645 10 6 0.000015933 -0.000038986 0.000011746 11 6 0.000000281 0.000027319 -0.000021111 12 6 -0.000006393 -0.000028253 -0.000040108 13 6 0.000019681 0.000036917 0.000014656 14 1 -0.000002382 0.000004771 0.000000091 15 1 0.000000486 -0.000006146 -0.000003404 16 1 -0.000000414 0.000004815 0.000006679 17 1 -0.000001875 -0.000002775 -0.000004536 18 6 -0.000024585 -0.000006789 0.000006819 19 1 0.000001352 -0.000002561 -0.000001781 20 1 0.000003294 -0.000004179 0.000000685 21 6 -0.000006596 0.000019150 0.000014234 22 1 0.000004396 0.000000505 -0.000005061 23 1 -0.000007371 0.000000437 0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055819 RMS 0.000016078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033234 RMS 0.000006430 Search for a local minimum. Step number 26 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 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.07D-07 DEPred=-9.82D-08 R= 2.11D+00 Trust test= 2.11D+00 RLast= 1.15D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00684 0.00776 0.01843 0.02072 Eigenvalues --- 0.02132 0.02229 0.03019 0.03114 0.03612 Eigenvalues --- 0.04292 0.04395 0.04590 0.05051 0.05206 Eigenvalues --- 0.05334 0.05488 0.05730 0.05893 0.06281 Eigenvalues --- 0.06681 0.07541 0.07902 0.07982 0.08197 Eigenvalues --- 0.09175 0.09631 0.09937 0.11068 0.11265 Eigenvalues --- 0.13640 0.15928 0.16035 0.16406 0.19628 Eigenvalues --- 0.21609 0.22935 0.24473 0.25133 0.26704 Eigenvalues --- 0.27367 0.29906 0.31716 0.31993 0.35310 Eigenvalues --- 0.35328 0.35416 0.36010 0.36674 0.36858 Eigenvalues --- 0.36878 0.37115 0.37728 0.37856 0.39917 Eigenvalues --- 0.40851 0.45980 0.47215 0.51119 0.54520 Eigenvalues --- 0.67073 1.12361 1.14185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.34100230D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41466 -0.42282 -0.26353 0.35291 -0.08121 Iteration 1 RMS(Cart)= 0.00026559 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 -0.00001 0.00000 -0.00002 -0.00002 2.61567 R2 2.86493 0.00003 0.00013 -0.00002 0.00011 2.86504 R3 2.24762 0.00000 -0.00002 0.00001 -0.00001 2.24761 R4 2.61573 -0.00001 -0.00002 -0.00003 -0.00005 2.61568 R5 2.86495 0.00002 0.00005 0.00003 0.00008 2.86503 R6 2.24761 0.00000 0.00000 0.00000 0.00000 2.24761 R7 2.90130 -0.00001 0.00003 -0.00004 0.00000 2.90130 R8 2.04259 0.00000 0.00001 0.00001 0.00002 2.04261 R9 2.93461 -0.00001 -0.00004 -0.00003 -0.00007 2.93454 R10 2.04264 -0.00001 -0.00003 0.00000 -0.00003 2.04261 R11 2.93453 -0.00001 0.00000 -0.00001 0.00000 2.93452 R12 2.86553 0.00002 0.00006 0.00000 0.00005 2.86558 R13 2.49341 -0.00002 -0.00003 0.00000 -0.00003 2.49339 R14 2.02440 0.00000 0.00000 0.00000 0.00000 2.02440 R15 2.04050 -0.00001 -0.00001 0.00000 -0.00001 2.04049 R16 2.93354 0.00002 0.00004 0.00003 0.00007 2.93361 R17 2.86552 0.00003 0.00007 0.00000 0.00007 2.86559 R18 2.04050 0.00000 -0.00001 0.00000 -0.00002 2.04048 R19 2.93351 0.00002 0.00009 0.00000 0.00008 2.93360 R20 2.02441 0.00000 0.00000 0.00000 0.00000 2.02440 R21 2.04703 0.00000 -0.00001 0.00000 -0.00001 2.04702 R22 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R23 2.94539 -0.00001 -0.00003 0.00000 -0.00003 2.94536 R24 2.04703 0.00000 0.00000 -0.00001 -0.00001 2.04703 R25 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 A1 1.90012 0.00001 -0.00002 0.00005 0.00003 1.90015 A2 2.12948 -0.00001 0.00002 -0.00004 -0.00003 2.12946 A3 2.25340 0.00000 0.00000 0.00000 0.00000 2.25339 A4 1.96898 -0.00001 0.00001 -0.00005 -0.00004 1.96894 A5 1.90009 0.00001 0.00003 0.00003 0.00007 1.90015 A6 2.12948 -0.00001 0.00000 -0.00003 -0.00003 2.12945 A7 2.25343 0.00000 -0.00003 0.00000 -0.00003 2.25340 A8 1.82781 0.00000 -0.00003 -0.00002 -0.00004 1.82777 A9 1.89821 0.00000 -0.00013 -0.00004 -0.00017 1.89804 A10 1.94307 0.00000 -0.00004 0.00002 -0.00002 1.94305 A11 1.96494 0.00000 -0.00005 -0.00002 -0.00007 1.96487 A12 1.91640 0.00000 0.00006 0.00000 0.00006 1.91646 A13 1.91248 0.00001 0.00017 0.00005 0.00022 1.91271 A14 1.82778 -0.00001 0.00000 -0.00001 -0.00002 1.82777 A15 1.89790 0.00001 0.00011 -0.00001 0.00011 1.89800 A16 1.94311 0.00000 -0.00004 0.00000 -0.00004 1.94307 A17 1.96479 0.00000 0.00006 0.00001 0.00007 1.96486 A18 1.91646 0.00000 -0.00002 0.00000 -0.00002 1.91644 A19 1.91285 -0.00001 -0.00010 0.00001 -0.00009 1.91276 A20 2.00218 0.00000 0.00003 -0.00002 0.00001 2.00219 A21 2.11248 0.00000 -0.00003 -0.00001 -0.00004 2.11244 A22 2.16845 0.00001 0.00000 0.00003 0.00003 2.16849 A23 1.86166 0.00000 -0.00003 -0.00001 -0.00004 1.86162 A24 1.91731 0.00000 -0.00001 0.00000 -0.00001 1.91731 A25 1.89540 -0.00001 0.00003 -0.00001 0.00002 1.89542 A26 1.97243 0.00000 0.00003 -0.00002 0.00001 1.97244 A27 1.87646 0.00000 -0.00004 0.00004 0.00000 1.87646 A28 1.93746 0.00000 0.00001 0.00001 0.00002 1.93748 A29 1.86155 0.00000 0.00006 0.00001 0.00008 1.86163 A30 1.91719 0.00000 0.00003 0.00004 0.00006 1.91725 A31 1.89551 -0.00001 -0.00006 -0.00002 -0.00008 1.89544 A32 1.97245 0.00000 0.00004 -0.00002 0.00001 1.97246 A33 1.87650 0.00000 -0.00010 0.00003 -0.00007 1.87644 A34 1.93752 0.00000 0.00003 -0.00004 -0.00001 1.93751 A35 2.00218 0.00000 0.00001 0.00000 0.00001 2.00219 A36 2.16846 0.00000 0.00000 0.00002 0.00002 2.16848 A37 2.11247 0.00000 -0.00001 -0.00002 -0.00004 2.11244 A38 1.92197 0.00000 -0.00002 0.00001 0.00000 1.92196 A39 1.89451 0.00000 -0.00005 0.00004 -0.00001 1.89450 A40 1.90860 0.00000 0.00003 -0.00001 0.00001 1.90861 A41 1.87244 0.00000 0.00006 -0.00002 0.00003 1.87247 A42 1.94018 0.00000 0.00000 -0.00002 -0.00001 1.94016 A43 1.92543 0.00000 -0.00002 0.00000 -0.00002 1.92540 A44 1.90857 0.00000 0.00002 -0.00001 0.00001 1.90857 A45 1.92206 -0.00001 -0.00005 -0.00003 -0.00008 1.92199 A46 1.89444 0.00000 -0.00001 0.00005 0.00004 1.89448 A47 1.94018 0.00000 0.00002 -0.00001 0.00001 1.94018 A48 1.92538 0.00000 0.00000 0.00002 0.00002 1.92540 A49 1.87249 0.00000 0.00001 -0.00001 0.00000 1.87249 D1 0.00161 0.00000 0.00016 0.00007 0.00023 0.00183 D2 -3.12120 0.00000 0.00027 0.00004 0.00031 -3.12089 D3 -0.00110 0.00000 0.00009 0.00000 0.00009 -0.00101 D4 2.10291 0.00000 0.00021 0.00001 0.00022 2.10313 D5 -2.07109 0.00000 0.00014 0.00001 0.00015 -2.07094 D6 3.11997 0.00000 -0.00003 0.00003 0.00000 3.11997 D7 -1.05921 0.00000 0.00009 0.00004 0.00013 -1.05909 D8 1.04997 0.00000 0.00001 0.00004 0.00006 1.05003 D9 -0.00143 0.00000 -0.00034 -0.00011 -0.00045 -0.00188 D10 3.12129 0.00000 -0.00039 -0.00008 -0.00047 3.12083 D11 0.00064 0.00000 0.00037 0.00011 0.00048 0.00112 D12 -2.10372 0.00001 0.00051 0.00016 0.00067 -2.10305 D13 2.07055 0.00000 0.00041 0.00011 0.00052 2.07107 D14 -3.12033 0.00000 0.00043 0.00007 0.00049 -3.11983 D15 1.05850 0.00001 0.00057 0.00012 0.00069 1.05919 D16 -1.05041 0.00000 0.00046 0.00007 0.00053 -1.04988 D17 0.00027 0.00000 -0.00027 -0.00007 -0.00033 -0.00007 D18 -2.05872 0.00000 -0.00043 -0.00005 -0.00049 -2.05920 D19 2.08822 0.00000 -0.00033 -0.00008 -0.00040 2.08781 D20 2.05972 -0.00001 -0.00047 -0.00013 -0.00060 2.05912 D21 0.00074 -0.00001 -0.00064 -0.00012 -0.00076 -0.00002 D22 -2.13551 -0.00001 -0.00053 -0.00014 -0.00067 -2.13618 D23 -2.08762 0.00000 -0.00024 -0.00008 -0.00032 -2.08794 D24 2.13659 0.00000 -0.00040 -0.00007 -0.00048 2.13611 D25 0.00033 0.00000 -0.00029 -0.00010 -0.00039 -0.00006 D26 -2.97849 0.00000 0.00028 0.00006 0.00035 -2.97814 D27 1.16127 0.00000 0.00018 0.00006 0.00025 1.16151 D28 -0.96075 0.00000 0.00017 0.00010 0.00027 -0.96048 D29 -0.96251 0.00000 0.00026 0.00006 0.00032 -0.96219 D30 -3.10594 0.00000 0.00017 0.00006 0.00022 -3.10571 D31 1.05523 0.00000 0.00016 0.00009 0.00025 1.05548 D32 1.20418 0.00000 0.00036 0.00006 0.00042 1.20460 D33 -0.93925 0.00000 0.00026 0.00006 0.00032 -0.93893 D34 -3.06127 0.00000 0.00025 0.00010 0.00035 -3.06092 D35 2.97804 -0.00001 0.00013 0.00006 0.00019 2.97823 D36 -1.16160 -0.00001 0.00015 0.00003 0.00017 -1.16143 D37 0.96035 -0.00001 0.00018 0.00003 0.00021 0.96056 D38 0.96203 0.00000 0.00017 0.00008 0.00025 0.96228 D39 3.10557 0.00000 0.00018 0.00005 0.00023 3.10580 D40 -1.05566 0.00000 0.00022 0.00005 0.00026 -1.05540 D41 -1.20475 0.00000 0.00018 0.00006 0.00024 -1.20451 D42 0.93880 0.00000 0.00020 0.00002 0.00022 0.93901 D43 3.06075 0.00000 0.00023 0.00002 0.00025 3.06100 D44 -1.01566 0.00000 0.00003 0.00001 0.00004 -1.01562 D45 -3.12433 0.00000 0.00004 0.00004 0.00007 -3.12425 D46 1.01471 0.00000 0.00003 0.00001 0.00004 1.01475 D47 2.13848 0.00000 0.00002 0.00000 0.00002 2.13850 D48 0.02981 0.00000 0.00003 0.00002 0.00006 0.02987 D49 -2.11434 0.00000 0.00002 0.00000 0.00002 -2.11432 D50 0.00010 0.00000 -0.00005 -0.00005 -0.00010 0.00000 D51 -3.12854 0.00000 0.00003 -0.00007 -0.00003 -3.12857 D52 3.12869 0.00000 -0.00005 -0.00003 -0.00008 3.12861 D53 0.00005 0.00000 0.00004 -0.00005 -0.00001 0.00004 D54 -1.08627 0.00000 0.00005 0.00006 0.00011 -1.08616 D55 -3.13129 0.00000 0.00001 0.00006 0.00007 -3.13122 D56 1.05048 0.00000 0.00005 0.00004 0.00010 1.05058 D57 -3.09434 0.00000 0.00009 0.00006 0.00015 -3.09419 D58 1.14382 0.00000 0.00006 0.00006 0.00012 1.14393 D59 -0.95759 0.00000 0.00010 0.00004 0.00014 -0.95745 D60 1.02330 0.00000 0.00007 0.00006 0.00012 1.02343 D61 -1.02172 0.00000 0.00003 0.00006 0.00009 -1.02163 D62 -3.12313 0.00000 0.00008 0.00004 0.00011 -3.12302 D63 1.01563 0.00000 -0.00007 0.00003 -0.00005 1.01558 D64 -2.13846 0.00000 -0.00016 0.00005 -0.00011 -2.13857 D65 3.12408 0.00000 0.00002 0.00007 0.00009 3.12417 D66 -0.03001 0.00000 -0.00006 0.00009 0.00003 -0.02998 D67 -1.01483 0.00000 0.00001 0.00003 0.00004 -1.01480 D68 2.11426 0.00000 -0.00008 0.00005 -0.00003 2.11423 D69 -1.05061 0.00000 0.00011 0.00001 0.00013 -1.05048 D70 1.08619 0.00000 0.00012 -0.00003 0.00009 1.08628 D71 3.13129 0.00000 0.00011 -0.00003 0.00007 3.13136 D72 0.95742 0.00000 0.00011 0.00003 0.00014 0.95756 D73 3.09422 0.00000 0.00012 -0.00001 0.00011 3.09432 D74 -1.14387 0.00000 0.00010 -0.00001 0.00009 -1.14378 D75 3.12305 0.00000 0.00010 0.00000 0.00011 3.12316 D76 -1.02334 0.00000 0.00011 -0.00004 0.00007 -1.02327 D77 1.02176 0.00000 0.00009 -0.00004 0.00005 1.02181 D78 0.00014 0.00000 -0.00015 -0.00006 -0.00021 -0.00007 D79 -2.12578 0.00000 -0.00011 -0.00001 -0.00013 -2.12591 D80 2.08241 0.00000 -0.00014 0.00000 -0.00014 2.08226 D81 2.12596 0.00000 -0.00015 -0.00006 -0.00022 2.12575 D82 0.00004 0.00000 -0.00012 -0.00001 -0.00013 -0.00009 D83 -2.07495 0.00000 -0.00015 0.00000 -0.00015 -2.07510 D84 -2.08227 0.00000 -0.00009 -0.00010 -0.00020 -2.08246 D85 2.07500 0.00000 -0.00006 -0.00005 -0.00011 2.07489 D86 0.00000 0.00000 -0.00009 -0.00004 -0.00013 -0.00013 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.239140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3842 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5161 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3842 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5161 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1894 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5353 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0809 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5529 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0809 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5529 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5164 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3195 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0713 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5524 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5164 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0798 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5523 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0713 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0832 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0814 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5586 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0832 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.869 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.0104 -DE/DX = 0.0 ! ! A3 A(5,1,9) 129.1101 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.814 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.867 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.0104 -DE/DX = 0.0 ! ! A7 A(4,3,8) 129.112 -DE/DX = 0.0 ! ! A8 A(3,4,5) 104.7257 -DE/DX = 0.0 ! ! A9 A(3,4,6) 108.7595 -DE/DX = 0.0 ! ! A10 A(3,4,12) 111.3295 -DE/DX = 0.0 ! ! A11 A(5,4,6) 112.5829 -DE/DX = 0.0 ! ! A12 A(5,4,12) 109.8016 -DE/DX = 0.0 ! ! A13 A(6,4,12) 109.5772 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.7242 -DE/DX = 0.0 ! ! A15 A(1,5,7) 108.7415 -DE/DX = 0.0 ! ! A16 A(1,5,11) 111.3319 -DE/DX = 0.0 ! ! A17 A(4,5,7) 112.574 -DE/DX = 0.0 ! ! A18 A(4,5,11) 109.8051 -DE/DX = 0.0 ! ! A19 A(7,5,11) 109.5982 -DE/DX = 0.0 ! ! A20 A(11,10,13) 114.7165 -DE/DX = 0.0 ! ! A21 A(11,10,14) 121.0361 -DE/DX = 0.0 ! ! A22 A(13,10,14) 124.2432 -DE/DX = 0.0 ! ! A23 A(5,11,10) 106.6653 -DE/DX = 0.0 ! ! A24 A(5,11,15) 109.8539 -DE/DX = 0.0 ! ! A25 A(5,11,18) 108.5987 -DE/DX = 0.0 ! ! A26 A(10,11,15) 113.012 -DE/DX = 0.0 ! ! A27 A(10,11,18) 107.5131 -DE/DX = 0.0 ! ! A28 A(15,11,18) 111.0084 -DE/DX = 0.0 ! ! A29 A(4,12,13) 106.6591 -DE/DX = 0.0 ! ! A30 A(4,12,16) 109.847 -DE/DX = 0.0 ! ! A31 A(4,12,21) 108.605 -DE/DX = 0.0 ! ! A32 A(13,12,16) 113.013 -DE/DX = 0.0 ! ! A33 A(13,12,21) 107.5158 -DE/DX = 0.0 ! ! A34 A(16,12,21) 111.0118 -DE/DX = 0.0 ! ! A35 A(10,13,12) 114.7164 -DE/DX = 0.0 ! ! A36 A(10,13,17) 124.2436 -DE/DX = 0.0 ! ! A37 A(12,13,17) 121.0358 -DE/DX = 0.0 ! ! A38 A(11,18,19) 110.1206 -DE/DX = 0.0 ! ! A39 A(11,18,20) 108.5474 -DE/DX = 0.0 ! ! A40 A(11,18,21) 109.3547 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.2829 -DE/DX = 0.0 ! ! A42 A(19,18,21) 111.1639 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.3188 -DE/DX = 0.0 ! ! A44 A(12,21,18) 109.3527 -DE/DX = 0.0 ! ! A45 A(12,21,22) 110.126 -DE/DX = 0.0 ! ! A46 A(12,21,23) 108.5432 -DE/DX = 0.0 ! ! A47 A(18,21,22) 111.164 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.3163 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.286 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0921 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -178.8316 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -0.0628 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 120.4878 -DE/DX = 0.0 ! ! D5 D(2,1,5,11) -118.6647 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 178.7611 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -60.6884 -DE/DX = 0.0 ! ! D8 D(9,1,5,11) 60.1591 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0817 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 178.8369 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0366 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -120.5342 -DE/DX = 0.0 ! ! D13 D(2,3,4,12) 118.6341 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -178.7816 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 60.6476 -DE/DX = 0.0 ! ! D16 D(8,3,4,12) -60.1841 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) 0.0153 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -117.9557 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) 119.646 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 118.0134 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) 0.0424 -DE/DX = 0.0 ! ! D22 D(6,4,5,11) -122.3559 -DE/DX = 0.0 ! ! D23 D(12,4,5,1) -119.6115 -DE/DX = 0.0 ! ! D24 D(12,4,5,7) 122.4174 -DE/DX = 0.0 ! ! D25 D(12,4,5,11) 0.0191 -DE/DX = 0.0 ! ! D26 D(3,4,12,13) -170.6549 -DE/DX = 0.0 ! ! D27 D(3,4,12,16) 66.5358 -DE/DX = 0.0 ! ! D28 D(3,4,12,21) -55.047 -DE/DX = 0.0 ! ! D29 D(5,4,12,13) -55.1477 -DE/DX = 0.0 ! ! D30 D(5,4,12,16) -177.957 -DE/DX = 0.0 ! ! D31 D(5,4,12,21) 60.4603 -DE/DX = 0.0 ! ! D32 D(6,4,12,13) 68.9942 -DE/DX = 0.0 ! ! D33 D(6,4,12,16) -53.8151 -DE/DX = 0.0 ! ! D34 D(6,4,12,21) -175.3979 -DE/DX = 0.0 ! ! D35 D(1,5,11,10) 170.6291 -DE/DX = 0.0 ! ! D36 D(1,5,11,15) -66.5548 -DE/DX = 0.0 ! ! D37 D(1,5,11,18) 55.0241 -DE/DX = 0.0 ! ! D38 D(4,5,11,10) 55.1201 -DE/DX = 0.0 ! ! D39 D(4,5,11,15) 177.9362 -DE/DX = 0.0 ! ! D40 D(4,5,11,18) -60.4848 -DE/DX = 0.0 ! ! D41 D(7,5,11,10) -69.0271 -DE/DX = 0.0 ! ! D42 D(7,5,11,15) 53.789 -DE/DX = 0.0 ! ! D43 D(7,5,11,18) 175.368 -DE/DX = 0.0 ! ! D44 D(13,10,11,5) -58.1931 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -179.0107 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 58.1385 -DE/DX = 0.0 ! ! D47 D(14,10,11,5) 122.5258 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) 1.7082 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -121.1427 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) 0.0057 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -179.2521 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) 179.2606 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 0.0028 -DE/DX = 0.0 ! ! D54 D(5,11,18,19) -62.2386 -DE/DX = 0.0 ! ! D55 D(5,11,18,20) -179.4099 -DE/DX = 0.0 ! ! D56 D(5,11,18,21) 60.1883 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -177.2928 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 65.5359 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -54.866 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 58.6309 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -58.5404 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) -178.9422 -DE/DX = 0.0 ! ! D63 D(4,12,13,10) 58.1913 -DE/DX = 0.0 ! ! D64 D(4,12,13,17) -122.5247 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 178.9967 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) -1.7193 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -58.1457 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 121.1382 -DE/DX = 0.0 ! ! D69 D(4,12,21,18) -60.1953 -DE/DX = 0.0 ! ! D70 D(4,12,21,22) 62.2339 -DE/DX = 0.0 ! ! D71 D(4,12,21,23) 179.4096 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 54.8562 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 177.2855 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -65.5388 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) 178.9376 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -58.6331 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 58.5425 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) 0.008 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -121.7983 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 119.3132 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 121.8086 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) 0.0024 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -118.8862 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -119.3052 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 118.8886 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325348 1.595629 -2.375848 2 8 0 -2.021287 0.451120 -2.724682 3 6 0 -1.353686 -0.710202 -2.375961 4 6 0 -0.042730 -0.340945 -1.710007 5 6 0 -0.023744 1.194241 -1.710165 6 1 0 0.769720 -0.766166 -2.282227 7 1 0 0.798621 1.598982 -2.283127 8 8 0 -1.813508 -1.787687 -2.581445 9 8 0 -1.758585 2.684118 -2.581139 10 6 0 1.264078 1.070425 0.384500 11 6 0 0.049849 1.719672 -0.250727 12 6 0 0.017367 -0.867656 -0.250364 13 6 0 1.247480 -0.248929 0.384746 14 1 0 2.052044 1.663445 0.802885 15 1 0 0.099779 2.798304 -0.251375 16 1 0 0.040238 -1.947201 -0.250831 17 1 0 2.020258 -0.861436 0.803394 18 6 0 -1.202752 1.220990 0.518780 19 1 0 -2.101748 1.623402 0.067911 20 1 0 -1.155914 1.596018 1.531998 21 6 0 -1.222384 -0.337519 0.518895 22 1 0 -2.131214 -0.717228 0.068047 23 1 0 -1.185006 -0.713412 1.532185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.384166 0.000000 3 C 2.306005 1.384184 0.000000 4 C 2.416355 2.360428 1.516064 0.000000 5 C 1.516053 2.360434 2.416388 1.535303 0.000000 6 H 3.158505 3.076894 2.126211 1.080890 2.190898 7 H 2.125994 3.076432 3.158065 2.190812 1.080919 8 O 3.424529 2.252987 1.189384 2.447064 3.585286 9 O 1.189389 2.252975 3.424536 3.585252 2.447039 10 C 3.821058 4.565542 4.200412 2.843707 2.461999 11 C 2.534302 3.466883 3.520058 2.526699 1.552885 12 C 3.519706 3.466630 2.534312 1.552930 2.526682 13 C 4.200323 4.565462 3.821039 2.461930 2.843835 14 H 4.638504 5.523177 5.228600 3.836703 3.293094 15 H 2.826799 4.015649 4.351555 3.464506 2.171714 16 H 4.351111 4.015192 2.826547 2.171667 3.464449 17 H 5.228559 5.523062 4.638391 3.293025 3.836891 18 C 2.921345 3.432600 3.483075 2.958511 2.521700 19 H 2.564279 3.029735 3.460898 3.355474 2.768363 20 H 3.911518 4.492103 4.542016 3.937208 3.457580 21 C 3.482413 3.432345 2.921699 2.521825 2.958333 22 H 3.459963 3.029266 2.564716 2.768543 3.355172 23 H 4.541375 4.491816 3.911785 3.457648 3.937067 6 7 8 9 10 6 H 0.000000 7 H 2.365325 0.000000 8 O 2.793941 4.287393 0.000000 9 O 4.287906 2.793856 4.472143 0.000000 10 C 3.275498 2.759032 5.141708 4.531612 0.000000 11 C 3.290075 2.169303 4.604987 3.103450 1.516373 12 C 2.169056 3.290408 3.103626 4.604520 2.390292 13 C 2.758357 3.276247 4.531634 5.141562 1.319458 14 H 4.131015 3.331471 6.189224 5.197526 1.071266 15 H 4.156756 2.460644 5.488279 2.982340 2.178416 16 H 2.460398 4.157016 2.982210 5.487733 3.317754 17 H 3.330763 4.131908 5.197387 6.189157 2.116451 18 C 3.960439 3.463965 4.363090 3.472634 2.475066 19 H 4.413447 3.733646 4.328706 2.874081 3.425609 20 H 4.882243 4.286654 5.366778 4.297100 2.729352 21 C 3.463886 3.960534 3.473402 4.362111 2.860570 22 H 3.733846 4.413250 2.875174 4.327376 3.850176 23 H 4.286429 4.882473 4.297793 5.365783 3.239948 11 12 13 14 15 11 C 0.000000 12 C 2.587531 0.000000 13 C 2.390300 1.516366 0.000000 14 H 2.263194 3.414047 2.116444 0.000000 15 H 1.079787 3.666885 3.317754 2.492129 0.000000 16 H 3.666885 1.079788 2.178422 4.265495 4.745878 17 H 3.414059 2.263188 1.071269 2.525081 4.265498 18 C 1.552363 2.538250 2.860465 3.296995 2.185782 19 H 2.177192 3.285927 3.850108 4.218504 2.515762 20 H 2.155752 3.259308 3.239802 3.290464 2.490518 21 C 2.538292 1.552349 2.475090 3.847907 3.489243 22 H 3.285899 2.177249 3.425664 4.869008 4.175922 23 H 3.259376 2.155683 2.729349 4.081644 4.142934 16 17 18 19 20 16 H 0.000000 17 H 2.492139 0.000000 18 C 3.489235 3.847765 0.000000 19 H 4.175992 4.868910 1.083242 0.000000 20 H 4.142905 4.081423 1.081411 1.743245 0.000000 21 C 2.185811 3.296992 1.558633 2.195878 2.183886 22 H 2.515894 4.218561 2.195881 2.340815 2.906109 23 H 2.490502 3.290404 2.183854 2.906065 2.309613 21 22 23 21 C 0.000000 22 H 1.083243 0.000000 23 H 1.081410 1.743280 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426197 -1.153145 -0.193774 2 8 0 2.111556 -0.000315 0.148550 3 6 0 1.426721 1.152860 -0.193727 4 6 0 0.115890 0.767800 -0.850919 5 6 0 0.115659 -0.767503 -0.851184 6 1 0 0.092052 1.183058 -1.848575 7 1 0 0.092432 -1.182267 -1.849090 8 8 0 1.857140 2.235823 0.044110 9 8 0 1.856074 -2.236320 0.044099 10 6 0 -2.335509 -0.659072 -0.647581 11 6 0 -1.099535 -1.293610 -0.040032 12 6 0 -1.098936 1.293920 -0.039139 13 6 0 -2.335232 0.660385 -0.647061 14 1 0 -3.135347 -1.261562 -1.028206 15 1 0 -1.120956 -2.372769 -0.070001 16 1 0 -1.119780 2.373109 -0.068463 17 1 0 -3.134835 1.263519 -1.027171 18 6 0 -0.980204 -0.779668 1.419919 19 1 0 -0.081321 -1.171193 1.880495 20 1 0 -1.821260 -1.155113 1.986590 21 6 0 -0.979721 0.778965 1.420449 22 1 0 -0.080575 1.169622 1.881254 23 1 0 -1.820556 1.154500 1.987384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784197 0.9303274 0.6866950 ********************************************************************** 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 -- -20.53632 -20.47974 -20.47927 -11.35746 -11.35650 Alpha occ. eigenvalues -- -11.22237 -11.22196 -11.21106 -11.20988 -11.19221 Alpha occ. eigenvalues -- -11.19216 -11.18711 -11.18677 -1.51590 -1.44891 Alpha occ. eigenvalues -- -1.39693 -1.21006 -1.08762 -1.06660 -1.03902 Alpha occ. eigenvalues -- -0.94000 -0.87614 -0.86612 -0.83385 -0.78334 Alpha occ. eigenvalues -- -0.74281 -0.70982 -0.70611 -0.68738 -0.66310 Alpha occ. eigenvalues -- -0.64118 -0.62274 -0.61989 -0.60330 -0.59050 Alpha occ. eigenvalues -- -0.57055 -0.56903 -0.56757 -0.53955 -0.52673 Alpha occ. eigenvalues -- -0.47812 -0.47333 -0.46666 -0.45805 -0.45574 Alpha occ. eigenvalues -- -0.42766 -0.37742 Alpha virt. eigenvalues -- 0.13890 0.16422 0.16709 0.23646 0.26437 Alpha virt. eigenvalues -- 0.28207 0.29983 0.30548 0.32360 0.32527 Alpha virt. eigenvalues -- 0.34314 0.35472 0.35657 0.36266 0.37110 Alpha virt. eigenvalues -- 0.37884 0.40179 0.41100 0.41128 0.45232 Alpha virt. eigenvalues -- 0.45908 0.48961 0.55491 0.57979 0.59782 Alpha virt. eigenvalues -- 0.64542 0.65898 0.68169 0.83369 0.88302 Alpha virt. eigenvalues -- 0.91582 0.95884 0.96921 0.97535 0.98830 Alpha virt. eigenvalues -- 0.99057 1.00255 1.01521 1.04119 1.04564 Alpha virt. eigenvalues -- 1.04794 1.06051 1.07666 1.09349 1.11445 Alpha virt. eigenvalues -- 1.13327 1.16852 1.17324 1.19459 1.23344 Alpha virt. eigenvalues -- 1.23795 1.27256 1.29413 1.29669 1.30708 Alpha virt. eigenvalues -- 1.33071 1.33762 1.34106 1.37081 1.38641 Alpha virt. eigenvalues -- 1.40623 1.40806 1.41195 1.49285 1.61286 Alpha virt. eigenvalues -- 1.63636 1.68010 1.68048 1.79577 1.79940 Alpha virt. eigenvalues -- 1.82109 1.89053 1.90315 1.95178 1.97149 Alpha virt. eigenvalues -- 1.98691 2.03823 2.04364 2.07786 2.17246 Alpha virt. eigenvalues -- 2.25956 2.27024 2.44680 2.56450 2.76350 Alpha virt. eigenvalues -- 2.87914 3.41996 3.55616 3.69119 3.91153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.444168 0.180528 -0.075638 -0.060693 0.088369 0.002612 2 O 0.180528 8.636632 0.180508 -0.099233 -0.099252 0.001282 3 C -0.075638 0.180508 4.444115 0.088385 -0.060675 -0.031277 4 C -0.060693 -0.099233 0.088385 6.225812 0.038197 0.393504 5 C 0.088369 -0.099252 -0.060675 0.038197 6.225866 -0.030791 6 H 0.002612 0.001282 -0.031277 0.393504 -0.030791 0.393276 7 H -0.031307 0.001282 0.002612 -0.030805 0.393500 -0.001598 8 O -0.001195 -0.046921 0.571676 -0.084325 0.002385 -0.000254 9 O 0.571657 -0.046923 -0.001194 0.002385 -0.084335 -0.000005 10 C 0.005017 -0.000050 -0.000467 0.004627 -0.110439 0.001007 11 C -0.055608 0.001359 0.006061 -0.045674 0.181755 0.001658 12 C 0.006064 0.001356 -0.055610 0.181803 -0.045695 -0.024452 13 C -0.000467 -0.000050 0.005016 -0.110464 0.004641 -0.003213 14 H -0.000021 0.000000 0.000002 0.000059 0.001450 -0.000003 15 H -0.000231 0.000034 -0.000083 0.003071 -0.040351 -0.000031 16 H -0.000083 0.000034 -0.000231 -0.040369 0.003072 -0.001041 17 H 0.000002 0.000000 -0.000021 0.001450 0.000059 0.000061 18 C -0.008893 0.000554 0.002221 0.004542 -0.103738 -0.000096 19 H 0.003631 -0.000241 -0.000337 0.000771 -0.002936 -0.000004 20 H -0.000089 0.000005 0.000009 -0.000262 0.004040 0.000002 21 C 0.002223 0.000556 -0.008865 -0.103714 0.004533 0.002600 22 H -0.000338 -0.000238 0.003622 -0.002931 0.000772 0.000015 23 H 0.000009 0.000005 -0.000090 0.004040 -0.000263 -0.000029 7 8 9 10 11 12 1 C -0.031307 -0.001195 0.571657 0.005017 -0.055608 0.006064 2 O 0.001282 -0.046921 -0.046923 -0.000050 0.001359 0.001356 3 C 0.002612 0.571676 -0.001194 -0.000467 0.006061 -0.055610 4 C -0.030805 -0.084325 0.002385 0.004627 -0.045674 0.181803 5 C 0.393500 0.002385 -0.084335 -0.110439 0.181755 -0.045695 6 H -0.001598 -0.000254 -0.000005 0.001007 0.001658 -0.024452 7 H 0.393289 -0.000005 -0.000254 -0.003209 -0.024417 0.001659 8 O -0.000005 8.122164 -0.000002 0.000000 -0.000017 0.003024 9 O -0.000254 -0.000002 8.122204 -0.000002 0.003031 -0.000017 10 C -0.003209 0.000000 -0.000002 5.362563 0.284112 -0.101256 11 C -0.024417 -0.000017 0.003031 0.284112 5.691389 -0.079528 12 C 0.001659 0.003024 -0.000017 -0.101256 -0.079528 5.691405 13 C 0.001005 -0.000002 0.000000 0.484442 -0.101246 0.284135 14 H 0.000060 0.000000 0.000000 0.404488 -0.027208 0.002664 15 H -0.001041 0.000000 0.002051 -0.029933 0.410205 -0.000359 16 H -0.000031 0.002052 0.000000 0.002982 -0.000359 0.410202 17 H -0.000003 0.000000 0.000000 -0.033190 0.002664 -0.027208 18 C 0.002598 0.000025 -0.001755 -0.114083 0.248255 -0.063460 19 H 0.000015 -0.000002 0.001273 0.004540 -0.043077 0.003060 20 H -0.000029 0.000000 -0.000007 -0.001522 -0.042273 0.003096 21 C -0.000096 -0.001749 0.000025 0.009031 -0.063457 0.248229 22 H -0.000004 0.001264 -0.000002 -0.000258 0.003059 -0.043073 23 H 0.000002 -0.000007 0.000000 0.001019 0.003097 -0.042282 13 14 15 16 17 18 1 C -0.000467 -0.000021 -0.000231 -0.000083 0.000002 -0.008893 2 O -0.000050 0.000000 0.000034 0.000034 0.000000 0.000554 3 C 0.005016 0.000002 -0.000083 -0.000231 -0.000021 0.002221 4 C -0.110464 0.000059 0.003071 -0.040369 0.001450 0.004542 5 C 0.004641 0.001450 -0.040351 0.003072 0.000059 -0.103738 6 H -0.003213 -0.000003 -0.000031 -0.001041 0.000061 -0.000096 7 H 0.001005 0.000060 -0.001041 -0.000031 -0.000003 0.002598 8 O -0.000002 0.000000 0.000000 0.002052 0.000000 0.000025 9 O 0.000000 0.000000 0.002051 0.000000 0.000000 -0.001755 10 C 0.484442 0.404488 -0.029933 0.002982 -0.033190 -0.114083 11 C -0.101246 -0.027208 0.410205 -0.000359 0.002664 0.248255 12 C 0.284135 0.002664 -0.000359 0.410202 -0.027208 -0.063460 13 C 5.362584 -0.033191 0.002981 -0.029933 0.404489 0.009021 14 H -0.033191 0.409609 -0.001699 -0.000031 -0.001313 0.000870 15 H 0.002981 -0.001699 0.427117 0.000005 -0.000031 -0.028627 16 H -0.029933 -0.000031 0.000005 0.427130 -0.001700 0.002577 17 H 0.404489 -0.001313 -0.000031 -0.001700 0.409608 0.000005 18 C 0.009021 0.000870 -0.028627 0.002577 0.000005 5.508101 19 H -0.000258 -0.000012 -0.001387 -0.000038 0.000001 0.387281 20 H 0.001020 0.000112 -0.001790 -0.000044 -0.000006 0.396547 21 C -0.114079 0.000005 0.002577 -0.028625 0.000870 0.225152 22 H 0.004539 0.000001 -0.000038 -0.001386 -0.000012 -0.040381 23 H -0.001522 -0.000006 -0.000044 -0.001791 0.000112 -0.038649 19 20 21 22 23 1 C 0.003631 -0.000089 0.002223 -0.000338 0.000009 2 O -0.000241 0.000005 0.000556 -0.000238 0.000005 3 C -0.000337 0.000009 -0.008865 0.003622 -0.000090 4 C 0.000771 -0.000262 -0.103714 -0.002931 0.004040 5 C -0.002936 0.004040 0.004533 0.000772 -0.000263 6 H -0.000004 0.000002 0.002600 0.000015 -0.000029 7 H 0.000015 -0.000029 -0.000096 -0.000004 0.000002 8 O -0.000002 0.000000 -0.001749 0.001264 -0.000007 9 O 0.001273 -0.000007 0.000025 -0.000002 0.000000 10 C 0.004540 -0.001522 0.009031 -0.000258 0.001019 11 C -0.043077 -0.042273 -0.063457 0.003059 0.003097 12 C 0.003060 0.003096 0.248229 -0.043073 -0.042282 13 C -0.000258 0.001020 -0.114079 0.004539 -0.001522 14 H -0.000012 0.000112 0.000005 0.000001 -0.000006 15 H -0.001387 -0.001790 0.002577 -0.000038 -0.000044 16 H -0.000038 -0.000044 -0.028625 -0.001386 -0.001791 17 H 0.000001 -0.000006 0.000870 -0.000012 0.000112 18 C 0.387281 0.396547 0.225152 -0.040381 -0.038649 19 H 0.472675 -0.020973 -0.040380 -0.002356 0.001697 20 H -0.020973 0.463925 -0.038643 0.001697 -0.004126 21 C -0.040380 -0.038643 5.508041 0.387297 0.396541 22 H -0.002356 0.001697 0.387297 0.472679 -0.020970 23 H 0.001697 -0.004126 0.396541 -0.020970 0.463938 Mulliken charges: 1 1 C 0.930282 2 O -0.711227 3 C 0.930261 4 C -0.370177 5 C -0.370165 6 H 0.296779 7 H 0.296776 8 O -0.568113 9 O -0.568131 10 C -0.169418 11 C -0.353782 12 C -0.353759 13 C -0.169446 14 H 0.244163 15 H 0.257605 16 H 0.257607 17 H 0.244162 18 C -0.388068 19 H 0.237057 20 H 0.239312 21 C -0.388075 22 H 0.237040 23 H 0.239317 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.930282 2 O -0.711227 3 C 0.930261 4 C -0.073398 5 C -0.073389 8 O -0.568113 9 O -0.568131 10 C 0.074745 11 C -0.096177 12 C -0.096152 13 C 0.074716 18 C 0.088301 21 C 0.088283 Electronic spatial extent (au): = 1810.6942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5151 Y= 0.0012 Z= -1.8401 Tot= 5.8140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2760 YY= -85.8428 ZZ= -71.6382 XY= -0.0013 XZ= -2.7284 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3570 YY= -4.9238 ZZ= 9.2808 XY= -0.0013 XZ= -2.7284 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9462 YYY= 0.0169 ZZZ= 0.4048 XYY= -31.5986 XXY= -0.0113 XXZ= -10.0741 XZZ= 9.7002 YZZ= -0.0034 YYZ= -4.6667 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1196.4023 YYYY= -856.7447 ZZZZ= -362.2663 XXXY= -0.0317 XXXZ= 7.1621 YYYX= -0.0027 YYYZ= 0.0015 ZZZX= -7.1082 ZZZY= 0.0050 XXYY= -366.4153 XXZZ= -244.9342 YYZZ= -180.5205 XXYZ= 0.0032 YYXZ= -0.7712 ZZXY= 0.0050 N-N= 8.384709981639D+02 E-N=-3.094224288743D+03 KE= 6.046338387410D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C10H10O3|DL2613|02-Nov-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||exo_p roduct_opt||0,1|C,-1.3253476464,1.5956290805,-2.3758477532|O,-2.021286 9228,0.4511204009,-2.7246819111|C,-1.3536862254,-0.7102018595,-2.37596 06055|C,-0.0427300046,-0.3409453299,-1.7100070442|C,-0.0237441336,1.19 4240527,-1.7101649432|H,0.769720433,-0.7661661472,-2.2822270831|H,0.79 86207604,1.5989818713,-2.2831271161|O,-1.8135079658,-1.787687295,-2.58 14445018|O,-1.7585845173,2.6841180133,-2.5811386007|C,1.2640777922,1.0 704246151,0.38449994|C,0.049848624,1.7196715322,-0.2507273095|C,0.0173 665582,-0.8676555292,-0.2503641431|C,1.2474795425,-0.248928551,0.38474 62139|H,2.0520440901,1.6634451297,0.8028850212|H,0.0997790535,2.798303 5539,-0.251375447|H,0.0402377725,-1.9472010973,-0.250831117|H,2.020257 7401,-0.8614361061,0.8033942523|C,-1.2027518618,1.2209904151,0.5187800 631|H,-2.1017480927,1.6234021164,0.0679109757|H,-1.1559143682,1.596017 8282,1.5319984501|C,-1.2223840279,-0.3375188864,0.5188954206|H,-2.1312 143856,-0.7172275446,0.0680465942|H,-1.1850055246,-0.7134118874,1.5321 846844||Version=EM64W-G09RevD.01|State=1-A|HF=-605.7187354|RMSD=9.774e -009|RMSF=1.608e-005|Dipole=1.8692519,-0.0230013,1.3181552|Quadrupole= 1.3985815,-3.6599475,2.261366,-0.0618523,-5.4430049,0.0654491|PG=C01 [ X(C10H10O3)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 13:38:48 2015.