Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6024. 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\endo_prod uct_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; ---------------- endo_product_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73595 -1.60085 0.35842 O 1.37723 -0.37139 0.4596 C 0.44216 0.6502 0.58231 C -0.90151 -0.01141 0.55289 C -0.73205 -1.30977 0.42385 H -1.80758 0.54306 0.62873 H -1.46523 -2.08017 0.36816 O 0.7346 1.795 0.68494 O 1.31228 -2.63117 0.24486 C 0.55785 0.18732 1.84115 C -0.5663 0.87627 1.84117 C -0.56631 -1.97513 1.8413 C 0.55784 -1.28618 1.84134 H 1.50675 0.68786 1.841 H -0.54956 1.95048 1.84105 H -0.54958 -3.04933 1.8414 H 1.50674 -1.78673 1.84148 C -1.93934 0.23281 1.84145 H -2.48277 0.59268 0.97328 H -2.48218 0.59224 2.71019 C -1.93934 -1.33166 1.84103 H -2.4822 -1.69109 0.97231 H -2.48276 -1.69152 2.70922 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(4,11) 1.6 estimate D2E/DX2 ! ! R10 R(5,7) 1.065 estimate D2E/DX2 ! ! R11 R(5,12) 1.5746 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(3,4,11) 63.3355 estimate D2E/DX2 ! ! A11 A(5,4,6) 129.0752 estimate D2E/DX2 ! ! A12 A(5,4,11) 126.8315 estimate D2E/DX2 ! ! A13 A(6,4,11) 80.3314 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(1,5,12) 81.6083 estimate D2E/DX2 ! ! A17 A(4,5,7) 129.0738 estimate D2E/DX2 ! ! A18 A(4,5,12) 110.0144 estimate D2E/DX2 ! ! A19 A(7,5,12) 79.2723 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(4,11,10) 83.6104 estimate D2E/DX2 ! ! A24 A(4,11,15) 123.9112 estimate D2E/DX2 ! ! A25 A(4,11,18) 64.8503 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(5,12,13) 82.4708 estimate D2E/DX2 ! ! A30 A(5,12,16) 115.1017 estimate D2E/DX2 ! ! A31 A(5,12,21) 74.0503 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(2,1,5,12) -108.3983 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(9,1,5,12) 71.617 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(2,3,4,11) 122.5597 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(8,3,4,11) -57.4702 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(3,4,5,12) 87.6962 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(6,4,5,12) -92.3345 estimate D2E/DX2 ! ! D23 D(11,4,5,1) -70.2928 estimate D2E/DX2 ! ! D24 D(11,4,5,7) 109.7352 estimate D2E/DX2 ! ! D25 D(11,4,5,12) 17.4104 estimate D2E/DX2 ! ! D26 D(3,4,11,10) -48.8903 estimate D2E/DX2 ! ! D27 D(3,4,11,15) 73.9369 estimate D2E/DX2 ! ! D28 D(3,4,11,18) 179.4806 estimate D2E/DX2 ! ! D29 D(5,4,11,10) 45.3764 estimate D2E/DX2 ! ! D30 D(5,4,11,15) 168.2036 estimate D2E/DX2 ! ! D31 D(5,4,11,18) -86.2527 estimate D2E/DX2 ! ! D32 D(6,4,11,10) 177.5423 estimate D2E/DX2 ! ! D33 D(6,4,11,15) -59.6305 estimate D2E/DX2 ! ! D34 D(6,4,11,18) 45.9132 estimate D2E/DX2 ! ! D35 D(1,5,12,13) 39.8349 estimate D2E/DX2 ! ! D36 D(1,5,12,16) -80.5143 estimate D2E/DX2 ! ! D37 D(1,5,12,21) 167.7928 estimate D2E/DX2 ! ! D38 D(4,5,12,13) -67.1991 estimate D2E/DX2 ! ! D39 D(4,5,12,16) 172.4517 estimate D2E/DX2 ! ! D40 D(4,5,12,21) 60.7587 estimate D2E/DX2 ! ! D41 D(7,5,12,13) 164.9391 estimate D2E/DX2 ! ! D42 D(7,5,12,16) 44.5899 estimate D2E/DX2 ! ! D43 D(7,5,12,21) -67.103 estimate D2E/DX2 ! ! D44 D(13,10,11,4) -54.1253 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(14,10,11,4) 125.8748 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(4,11,18,19) -59.8351 estimate D2E/DX2 ! ! D55 D(4,11,18,20) -174.5655 estimate D2E/DX2 ! ! D56 D(4,11,18,21) 62.7993 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(5,12,13,10) 65.2255 estimate D2E/DX2 ! ! D64 D(5,12,13,17) -114.7729 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(5,12,21,18) -69.4437 estimate D2E/DX2 ! ! D70 D(5,12,21,22) 53.1923 estimate D2E/DX2 ! ! D71 D(5,12,21,23) 167.9228 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 0.735951 -1.600854 0.358416 2 8 0 1.377235 -0.371386 0.459598 3 6 0 0.442160 0.650204 0.582313 4 6 0 -0.901511 -0.011407 0.552890 5 6 0 -0.732054 -1.309767 0.423851 6 1 0 -1.807584 0.543064 0.628733 7 1 0 -1.465226 -2.080168 0.368163 8 8 0 0.734602 1.795000 0.684940 9 8 0 1.312281 -2.631171 0.244861 10 6 0 0.557848 0.187316 1.841151 11 6 0 -0.566304 0.876270 1.841170 12 6 0 -0.566311 -1.975128 1.841305 13 6 0 0.557844 -1.286179 1.841340 14 1 0 1.506745 0.687862 1.840997 15 1 0 -0.549565 1.950477 1.841054 16 1 0 -0.549578 -3.049335 1.841398 17 1 0 1.506739 -1.786729 1.841483 18 6 0 -1.939340 0.232806 1.841455 19 1 0 -2.482773 0.592677 0.973281 20 1 0 -2.482178 0.592235 2.710190 21 6 0 -1.939345 -1.331657 1.841031 22 1 0 -2.482201 -1.691089 0.972309 23 1 0 -2.482761 -1.691518 2.709218 --------------------------------------------------------------------- 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 2.329759 1.700656 1.346225 1.956741 2.431839 11 C 3.167108 2.691232 1.628750 1.600000 2.610560 12 C 2.008713 2.873756 3.081306 2.372461 1.574595 13 C 1.526371 1.848637 2.312599 2.326986 1.916681 14 H 2.833794 1.745577 1.648953 2.819201 3.318289 15 H 4.057427 3.318437 2.063651 2.373230 3.559629 16 H 2.439245 3.576784 4.031802 3.318602 2.251406 17 H 1.681711 1.982315 2.942360 3.257593 2.692465 18 C 3.566357 3.643384 2.726024 1.672462 2.417990 19 H 3.943327 4.011602 2.951508 1.744144 2.643140 20 H 4.549377 4.570426 3.617039 2.741685 3.450781 21 C 3.070476 3.718894 3.344205 2.116475 1.861834 22 H 3.277425 4.110929 3.766383 2.344318 1.873294 23 H 3.986804 4.658660 4.308429 3.157987 2.904068 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 2.681750 3.376982 1.988143 3.325835 0.000000 11 C 1.766864 3.423206 1.968067 4.287123 1.318474 12 C 3.058166 1.728939 4.152519 2.551105 2.437190 13 C 3.226732 2.625544 3.295780 2.219668 1.473495 14 H 3.532043 4.320167 1.777196 3.688013 1.072825 15 H 2.243467 4.387932 1.734894 5.196710 2.082090 16 H 3.994805 1.986987 5.143354 2.488034 3.420862 17 H 4.228882 3.330068 3.842209 1.816617 2.190262 18 C 1.258696 2.783025 3.305744 4.617848 2.497602 19 H 0.759642 2.923298 3.446770 5.032517 3.187929 20 H 2.188598 3.696082 3.986973 5.555728 3.187623 21 C 2.236427 1.718836 4.273466 3.848320 2.922883 22 H 2.358939 1.245237 4.752180 3.976309 3.677661 23 H 3.126923 2.582048 5.157997 4.621510 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 2.474591 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 -1.445324 -0.476565 -0.358393 2 8 0 -0.570204 -1.522470 -0.087610 3 6 0 0.738914 -1.134392 -0.349669 4 6 0 0.663636 0.283242 -0.827889 5 6 0 -0.596167 0.662688 -0.832825 6 1 0 1.531935 0.834818 -1.103533 7 1 0 -1.013361 1.601516 -1.113379 8 8 0 1.674629 -1.847220 -0.198260 9 8 0 -2.620127 -0.553718 -0.215259 10 6 0 0.516578 -0.649049 0.886183 11 6 0 1.576878 0.006217 0.456341 12 6 0 -0.990180 1.241532 0.577509 13 6 0 -0.809958 -0.010649 0.948910 14 1 0 0.595748 -1.670981 1.202948 15 1 0 2.537401 -0.473382 0.416597 16 1 0 -1.963810 1.692727 0.629161 17 1 0 -1.632007 -0.598798 1.308449 18 6 0 1.535089 1.449941 -0.005385 19 1 0 1.906499 1.490971 -1.024661 20 1 0 2.236574 2.019057 0.596768 21 6 0 0.126539 2.127564 0.060631 22 1 0 -0.149963 2.479552 -0.928416 23 1 0 0.180576 3.008613 0.692600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6231387 1.3864948 0.8984131 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 956.7072029025 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= 1.65D-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) = -604.178253838 A.U. after 21 cycles NFock= 21 Conv=0.87D-08 -V/T= 1.9878 ********************************************************************** 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 -- -20.47124 -20.38287 -20.33972 -11.32684 -11.31568 Alpha occ. eigenvalues -- -11.29379 -11.29194 -11.26600 -11.25841 -11.22901 Alpha occ. eigenvalues -- -11.22222 -11.21698 -11.17805 -1.61645 -1.46967 Alpha occ. eigenvalues -- -1.41267 -1.37812 -1.27786 -1.21265 -1.08968 Alpha occ. eigenvalues -- -1.08539 -0.95568 -0.92526 -0.91013 -0.87338 Alpha occ. eigenvalues -- -0.85402 -0.77161 -0.74980 -0.72586 -0.71763 Alpha occ. eigenvalues -- -0.71570 -0.69219 -0.64342 -0.60209 -0.59746 Alpha occ. eigenvalues -- -0.58858 -0.58079 -0.56095 -0.54394 -0.50938 Alpha occ. eigenvalues -- -0.46824 -0.43524 -0.40748 -0.39472 -0.36866 Alpha occ. eigenvalues -- -0.32614 -0.26027 Alpha virt. eigenvalues -- 0.00058 0.12143 0.17123 0.20629 0.22103 Alpha virt. eigenvalues -- 0.24535 0.26963 0.27769 0.30387 0.31319 Alpha virt. eigenvalues -- 0.31975 0.34428 0.35990 0.37334 0.38585 Alpha virt. eigenvalues -- 0.41932 0.44397 0.45250 0.46908 0.50230 Alpha virt. eigenvalues -- 0.52504 0.54823 0.60505 0.61198 0.65400 Alpha virt. eigenvalues -- 0.70991 0.73959 0.78747 0.80693 0.84170 Alpha virt. eigenvalues -- 0.87003 0.88031 0.90240 0.92012 0.93826 Alpha virt. eigenvalues -- 0.96249 0.98656 1.00081 1.05175 1.06973 Alpha virt. eigenvalues -- 1.08206 1.10316 1.11869 1.13835 1.14342 Alpha virt. eigenvalues -- 1.17762 1.18804 1.20221 1.22418 1.23777 Alpha virt. eigenvalues -- 1.25514 1.27649 1.28956 1.30496 1.32062 Alpha virt. eigenvalues -- 1.32377 1.33653 1.37010 1.38061 1.39822 Alpha virt. eigenvalues -- 1.41024 1.47068 1.53068 1.57927 1.66261 Alpha virt. eigenvalues -- 1.71467 1.79175 1.89634 1.94854 1.98603 Alpha virt. eigenvalues -- 2.02975 2.04334 2.07887 2.09199 2.13564 Alpha virt. eigenvalues -- 2.15100 2.22183 2.30516 2.33375 2.46768 Alpha virt. eigenvalues -- 2.57154 2.60972 2.79305 3.11854 3.16860 Alpha virt. eigenvalues -- 3.29439 3.53958 3.93654 4.08222 4.27480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.487652 0.063072 -0.173275 -0.053794 -0.242400 0.002181 2 O 0.063072 9.429468 0.059842 -0.054325 -0.050536 0.000502 3 C -0.173275 0.059842 6.162427 -0.277921 -0.047740 0.010463 4 C -0.053794 -0.054325 -0.277921 9.238820 -0.379056 0.312938 5 C -0.242400 -0.050536 -0.047740 -0.379056 8.138843 -0.036693 6 H 0.002181 0.000502 0.010463 0.312938 -0.036693 0.450280 7 H -0.008093 0.000308 0.003221 -0.039274 0.431223 0.001278 8 O -0.003109 -0.020150 0.494116 -0.079989 0.005794 -0.002774 9 O 0.594863 -0.029476 -0.002008 0.006763 -0.075818 0.000001 10 C 0.068234 -0.391336 -0.637205 -0.436659 -0.028525 0.024350 11 C 0.021516 0.031452 -0.367656 0.003590 -0.007310 -0.119791 12 C -0.285884 0.045167 0.025511 -0.048590 0.160065 0.004681 13 C -0.295890 -0.439993 0.114135 -0.167303 -0.654953 0.003269 14 H -0.000265 -0.013558 -0.066754 0.037148 -0.003876 0.000277 15 H -0.000235 0.000895 -0.027011 -0.016394 0.000610 -0.001260 16 H 0.008455 0.000263 -0.000576 0.006525 -0.033504 -0.000023 17 H -0.047270 0.004440 -0.001530 0.000136 0.044824 -0.000112 18 C 0.000846 0.000830 0.056086 -1.334866 -0.053511 -0.076138 19 H -0.000902 -0.000177 0.012349 -0.322739 0.010329 0.039552 20 H 0.000030 0.000027 -0.002363 0.060438 0.003488 0.004007 21 C 0.051556 -0.002069 0.010604 -0.100793 -0.690773 -0.014714 22 H 0.005949 -0.000149 0.000341 -0.017178 -0.092331 0.000588 23 H -0.001176 0.000020 -0.000274 0.009959 0.024148 -0.000393 7 8 9 10 11 12 1 C -0.008093 -0.003109 0.594863 0.068234 0.021516 -0.285884 2 O 0.000308 -0.020150 -0.029476 -0.391336 0.031452 0.045167 3 C 0.003221 0.494116 -0.002008 -0.637205 -0.367656 0.025511 4 C -0.039274 -0.079989 0.006763 -0.436659 0.003590 -0.048590 5 C 0.431223 0.005794 -0.075818 -0.028525 -0.007310 0.160065 6 H 0.001278 -0.002774 0.000001 0.024350 -0.119791 0.004681 7 H 0.385346 0.000002 -0.001725 0.001146 0.000539 -0.069010 8 O 0.000002 8.669169 0.000000 -0.306941 -0.104999 -0.000163 9 O -0.001725 0.000000 8.341863 0.005563 -0.000110 0.007848 10 C 0.001146 -0.306941 0.005563 8.016792 -0.217338 -0.160870 11 C 0.000539 -0.104999 -0.000110 -0.217338 6.826924 0.032670 12 C -0.069010 -0.000163 0.007848 -0.160870 0.032670 6.281579 13 C 0.020323 0.012356 -0.227730 0.099507 -0.175346 -0.226199 14 H -0.000017 0.036543 -0.000026 0.307475 -0.024713 0.001815 15 H 0.000005 0.030452 0.000000 -0.020875 0.352246 -0.000389 16 H -0.006234 0.000001 0.009975 0.003462 -0.000712 0.397983 17 H -0.000403 0.000132 0.051021 -0.002104 0.003844 -0.012321 18 C 0.016858 0.015387 -0.000070 -0.125168 0.111281 -0.100695 19 H 0.001212 0.000252 0.000000 0.000858 -0.037003 0.002260 20 H -0.000389 -0.000046 0.000000 0.002710 -0.050019 0.000709 21 C -0.082540 -0.000253 0.000554 0.030724 -0.073376 0.199435 22 H -0.006905 -0.000001 -0.000073 -0.001100 0.006108 -0.066707 23 H 0.001324 0.000001 0.000007 -0.000031 -0.000485 -0.044192 13 14 15 16 17 18 1 C -0.295890 -0.000265 -0.000235 0.008455 -0.047270 0.000846 2 O -0.439993 -0.013558 0.000895 0.000263 0.004440 0.000830 3 C 0.114135 -0.066754 -0.027011 -0.000576 -0.001530 0.056086 4 C -0.167303 0.037148 -0.016394 0.006525 0.000136 -1.334866 5 C -0.654953 -0.003876 0.000610 -0.033504 0.044824 -0.053511 6 H 0.003269 0.000277 -0.001260 -0.000023 -0.000112 -0.076138 7 H 0.020323 -0.000017 0.000005 -0.006234 -0.000403 0.016858 8 O 0.012356 0.036543 0.030452 0.000001 0.000132 0.015387 9 O -0.227730 -0.000026 0.000000 0.009975 0.051021 -0.000070 10 C 0.099507 0.307475 -0.020875 0.003462 -0.002104 -0.125168 11 C -0.175346 -0.024713 0.352246 -0.000712 0.003844 0.111281 12 C -0.226199 0.001815 -0.000389 0.397983 -0.012321 -0.100695 13 C 8.177218 0.001648 0.001274 -0.039949 0.217337 0.072682 14 H 0.001648 0.309548 0.001950 0.000010 0.000000 -0.000462 15 H 0.001274 0.001950 0.255281 -0.000002 0.000005 -0.004263 16 H -0.039949 0.000010 -0.000002 0.331636 -0.000269 0.000347 17 H 0.217337 0.000000 0.000005 -0.000269 0.361372 -0.000575 18 C 0.072682 -0.000462 -0.004263 0.000347 -0.000575 6.930275 19 H 0.000400 0.000117 0.000004 -0.000007 -0.000011 0.533735 20 H -0.001332 -0.000087 -0.002469 0.000004 0.000025 0.335249 21 C -0.055960 0.000130 0.000395 -0.016806 -0.000401 0.194968 22 H 0.011879 -0.000005 0.000010 -0.001248 0.000032 -0.042777 23 H -0.001801 0.000000 -0.000003 -0.000979 0.000034 -0.027481 19 20 21 22 23 1 C -0.000902 0.000030 0.051556 0.005949 -0.001176 2 O -0.000177 0.000027 -0.002069 -0.000149 0.000020 3 C 0.012349 -0.002363 0.010604 0.000341 -0.000274 4 C -0.322739 0.060438 -0.100793 -0.017178 0.009959 5 C 0.010329 0.003488 -0.690773 -0.092331 0.024148 6 H 0.039552 0.004007 -0.014714 0.000588 -0.000393 7 H 0.001212 -0.000389 -0.082540 -0.006905 0.001324 8 O 0.000252 -0.000046 -0.000253 -0.000001 0.000001 9 O 0.000000 0.000000 0.000554 -0.000073 0.000007 10 C 0.000858 0.002710 0.030724 -0.001100 -0.000031 11 C -0.037003 -0.050019 -0.073376 0.006108 -0.000485 12 C 0.002260 0.000709 0.199435 -0.066707 -0.044192 13 C 0.000400 -0.001332 -0.055960 0.011879 -0.001801 14 H 0.000117 -0.000087 0.000130 -0.000005 0.000000 15 H 0.000004 -0.002469 0.000395 0.000010 -0.000003 16 H -0.000007 0.000004 -0.016806 -0.001248 -0.000979 17 H -0.000011 0.000025 -0.000401 0.000032 0.000034 18 C 0.533735 0.335249 0.194968 -0.042777 -0.027481 19 H 0.568878 -0.052185 -0.033061 -0.001605 -0.000455 20 H -0.052185 0.483951 -0.028834 -0.000532 0.003109 21 C -0.033061 -0.028834 6.236549 0.450062 0.379281 22 H -0.001605 -0.000532 0.450062 0.517716 -0.033209 23 H -0.000455 0.003109 0.379281 -0.033209 0.442309 Mulliken charges: 1 1 C 0.807937 2 O -0.634519 3 C 0.655220 4 C -0.347437 5 C -0.422299 6 H 0.397530 7 H 0.351806 8 O -0.745780 9 O -0.681422 10 C -0.232670 11 C -0.211315 12 C -0.144704 13 C -0.445574 14 H 0.413102 15 H 0.429777 16 H 0.341645 17 H 0.381794 18 C -0.502538 19 H 0.278198 20 H 0.244509 21 C -0.454679 22 H 0.271134 23 H 0.250286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.807937 2 O -0.634519 3 C 0.655220 4 C 0.050093 5 C -0.070494 8 O -0.745780 9 O -0.681422 10 C 0.180432 11 C 0.218461 12 C 0.196941 13 C -0.063780 18 C 0.020169 21 C 0.066740 Electronic spatial extent (au): = 1403.7248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3737 Y= 8.7901 Z= 0.5146 Tot= 9.4294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5947 YY= -80.2469 ZZ= -77.6659 XY= 1.2827 XZ= -1.6815 YZ= -4.9815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4255 YY= 0.9222 ZZ= 3.5033 XY= 1.2827 XZ= -1.6815 YZ= -4.9815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.3372 YYY= 19.6412 ZZZ= -3.8262 XYY= -19.9831 XXY= 27.2282 XXZ= 8.0600 XZZ= -1.3506 YZZ= -4.2144 YYZ= 1.5478 XYZ= -4.8603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.5946 YYYY= -757.5535 ZZZZ= -250.6324 XXXY= -14.8508 XXXZ= -14.4101 YYYX= 9.8040 YYYZ= -17.4338 ZZZX= -1.0987 ZZZY= -2.8856 XXYY= -278.4920 XXZZ= -168.6078 YYZZ= -149.0320 XXYZ= -12.2118 YYXZ= 2.9218 ZZXY= 1.7269 N-N= 9.567072029025D+02 E-N=-3.332372568150D+03 KE= 6.116293630627D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026201144 0.023410268 -0.073790282 2 8 0.194804621 0.010457622 -0.309080391 3 6 -0.048937897 -0.032666963 -0.229585959 4 6 0.108145585 0.087000898 -0.324646263 5 6 0.062913774 -0.123570180 -0.177823273 6 1 0.123660221 -0.012695768 -0.212683981 7 1 0.037074408 -0.000845300 -0.113616957 8 8 0.101270065 0.229544489 -0.142928141 9 8 0.049751265 -0.097690511 -0.073558861 10 6 0.099495311 -0.136461704 0.403124003 11 6 -0.164474026 0.025004590 0.176359322 12 6 -0.129880409 -0.024727252 0.054776748 13 6 0.099743205 0.042611534 0.256367955 14 1 -0.000876288 -0.008770774 0.082764529 15 1 -0.015627680 -0.016027346 -0.002552288 16 1 -0.000986984 0.003771947 -0.002864447 17 1 0.000975516 0.009161364 0.068649726 18 6 -0.140281753 -0.019591367 0.255144656 19 1 -0.165799666 0.024949079 0.114140699 20 1 -0.008834546 -0.007274470 0.024167830 21 6 -0.131155481 0.000116292 0.183298529 22 1 -0.032264299 0.014275751 0.038338713 23 1 -0.012513795 0.010017800 0.005998133 ------------------------------------------------------------------- Cartesian Forces: Max 0.403124003 RMS 0.125604908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.666864524 RMS 0.139435628 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 --- 0.00504 0.00976 0.01010 0.01331 0.01539 Eigenvalues --- 0.01708 0.02116 0.02505 0.02566 0.02644 Eigenvalues --- 0.02901 0.03144 0.03365 0.03413 0.03749 Eigenvalues --- 0.04225 0.04908 0.05137 0.05341 0.06086 Eigenvalues --- 0.07227 0.07731 0.08532 0.08765 0.08765 Eigenvalues --- 0.08982 0.11434 0.11549 0.12458 0.13316 Eigenvalues --- 0.15082 0.16000 0.16000 0.17133 0.19647 Eigenvalues --- 0.20239 0.21443 0.22625 0.24784 0.25000 Eigenvalues --- 0.25000 0.28539 0.29927 0.30883 0.30946 Eigenvalues --- 0.32165 0.35324 0.35324 0.35325 0.35325 Eigenvalues --- 0.36687 0.36687 0.36875 0.36875 0.37873 Eigenvalues --- 0.37873 0.41645 0.45836 0.50696 0.55145 Eigenvalues --- 0.59313 1.12181 1.12183 RFO step: Lambda=-1.68541963D+00 EMin= 5.03932757D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.07939765 RMS(Int)= 0.00187344 Iteration 2 RMS(Cart)= 0.00203499 RMS(Int)= 0.00087249 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00087249 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 0.02653 0.00000 0.00605 0.00735 2.63473 R2 2.83084 0.10801 0.00000 0.02298 0.02284 2.85368 R3 2.24122 0.11609 0.00000 0.01806 0.01806 2.25928 R4 2.62738 0.10426 0.00000 0.02196 0.02289 2.65027 R5 2.83084 0.24359 0.00000 0.05274 0.05202 2.88285 R6 2.24123 0.23417 0.00000 0.03644 0.03644 2.27767 R7 2.48634 0.14030 0.00000 0.02881 0.03089 2.51723 R8 2.01250 -0.12697 0.00000 -0.02687 -0.02687 1.98563 R9 3.02356 0.66686 0.00000 0.15376 0.15546 3.17903 R10 2.01250 -0.01897 0.00000 -0.00401 -0.00401 2.00849 R11 2.97555 0.55852 0.00000 0.12716 0.12878 3.10433 R12 2.49156 0.15666 0.00000 0.02934 0.02832 2.51988 R13 2.78450 -0.03917 0.00000 -0.00966 -0.01194 2.77256 R14 2.02734 -0.00488 0.00000 -0.00104 -0.00104 2.02631 R15 2.03020 -0.01627 0.00000 -0.00346 -0.00346 2.02674 R16 2.86546 0.25859 0.00000 0.05580 0.05510 2.92056 R17 2.49156 0.07531 0.00000 0.01338 0.01204 2.50360 R18 2.03020 -0.00379 0.00000 -0.00081 -0.00081 2.02940 R19 2.86546 0.20740 0.00000 0.04423 0.04388 2.90934 R20 2.02734 -0.00340 0.00000 -0.00072 -0.00072 2.02662 R21 2.05151 -0.00001 0.00000 0.00000 0.00000 2.05151 R22 2.05152 0.02135 0.00000 0.00457 0.00457 2.05609 R23 2.95641 0.01218 0.00000 0.00017 -0.00110 2.95531 R24 2.05152 -0.01927 0.00000 -0.00413 -0.00413 2.04739 R25 2.05151 0.00774 0.00000 0.00166 0.00166 2.05317 A1 1.85146 0.06692 0.00000 0.01406 0.01343 1.86488 A2 2.15440 -0.02699 0.00000 -0.00557 -0.00565 2.14875 A3 2.27732 -0.03997 0.00000 -0.00850 -0.00851 2.26882 A4 1.92407 -0.06123 0.00000 -0.01346 -0.01255 1.91152 A5 1.85147 0.08315 0.00000 0.01821 0.01678 1.86825 A6 2.15441 -0.09670 0.00000 -0.02155 -0.02108 2.13333 A7 2.27731 0.01350 0.00000 0.00332 0.00381 2.28112 A8 1.89889 -0.12802 0.00000 -0.02800 -0.02638 1.87250 A9 2.13151 0.06354 0.00000 0.01363 0.01186 2.14337 A10 1.10541 0.46947 0.00000 0.11358 0.11508 1.22049 A11 2.25279 0.06437 0.00000 0.01434 0.01302 2.26580 A12 2.21363 -0.18055 0.00000 -0.04289 -0.04297 2.17066 A13 1.40205 -0.07217 0.00000 -0.01703 -0.01665 1.38540 A14 1.89890 0.03910 0.00000 0.00917 0.00837 1.90727 A15 2.13152 -0.03392 0.00000 -0.00862 -0.00861 2.12292 A16 1.42433 0.32861 0.00000 0.08000 0.08081 1.50514 A17 2.25276 -0.00525 0.00000 -0.00057 -0.00055 2.25221 A18 1.92011 -0.11301 0.00000 -0.02591 -0.02500 1.89511 A19 1.38356 -0.06036 0.00000 -0.01510 -0.01593 1.36763 A20 2.12062 -0.00969 0.00000 -0.00220 -0.00222 2.11840 A21 2.10636 0.01230 0.00000 0.00287 0.00287 2.10923 A22 2.05621 -0.00261 0.00000 -0.00066 -0.00066 2.05555 A23 1.45928 0.07924 0.00000 0.01987 0.02025 1.47953 A24 2.16266 -0.11786 0.00000 -0.02753 -0.02710 2.13556 A25 1.13185 0.21154 0.00000 0.05137 0.05109 1.18294 A26 2.10504 0.01655 0.00000 0.00376 0.00272 2.10776 A27 2.15352 0.07411 0.00000 0.01786 0.01747 2.17099 A28 2.02463 -0.09067 0.00000 -0.02162 -0.02149 2.00314 A29 1.43939 0.11811 0.00000 0.02896 0.02917 1.46856 A30 2.00890 -0.13773 0.00000 -0.03221 -0.03184 1.97706 A31 1.29242 0.18157 0.00000 0.04380 0.04324 1.33566 A32 2.10504 -0.01363 0.00000 -0.00299 -0.00359 2.10145 A33 2.15352 0.07984 0.00000 0.01897 0.01875 2.17227 A34 2.02463 -0.06620 0.00000 -0.01597 -0.01613 2.00850 A35 2.12062 -0.04786 0.00000 -0.01170 -0.01208 2.10854 A36 2.05621 0.01526 0.00000 0.00380 0.00398 2.06018 A37 2.10636 0.03260 0.00000 0.00790 0.00808 2.11444 A38 1.88857 0.11238 0.00000 0.02714 0.02731 1.91587 A39 1.88854 0.01952 0.00000 0.00440 0.00453 1.89307 A40 2.00905 -0.10013 0.00000 -0.02308 -0.02356 1.98548 A41 1.85448 -0.06160 0.00000 -0.01496 -0.01512 1.83936 A42 1.90845 -0.00320 0.00000 -0.00146 -0.00141 1.90704 A43 1.90848 0.03510 0.00000 0.00839 0.00883 1.91731 A44 2.00905 0.00372 0.00000 0.00015 0.00003 2.00908 A45 1.88855 0.05257 0.00000 0.01320 0.01326 1.90181 A46 1.88856 -0.02271 0.00000 -0.00535 -0.00532 1.88324 A47 1.90848 -0.02348 0.00000 -0.00587 -0.00614 1.90235 A48 1.90844 -0.00134 0.00000 0.00022 0.00053 1.90897 A49 1.85448 -0.00942 0.00000 -0.00249 -0.00250 1.85198 D1 0.00080 0.09914 0.00000 0.02529 0.02449 0.02529 D2 -3.14104 -0.04263 0.00000 -0.01123 -0.01263 3.12952 D3 -0.00040 -0.08873 0.00000 -0.02255 -0.02235 -0.02276 D4 3.14074 -0.24062 0.00000 -0.06087 -0.06100 3.07974 D5 -1.89191 -0.06937 0.00000 -0.01954 -0.02244 -1.91435 D6 3.14146 0.06680 0.00000 0.01752 0.01823 -3.12350 D7 -0.00058 -0.08509 0.00000 -0.02081 -0.02042 -0.02100 D8 1.24995 0.08616 0.00000 0.02052 0.01814 1.26809 D9 -0.00087 -0.07421 0.00000 -0.01900 -0.01819 -0.01906 D10 3.14120 0.04146 0.00000 0.01094 0.01148 -3.13051 D11 0.00061 0.01600 0.00000 0.00421 0.00377 0.00438 D12 -3.14050 0.22607 0.00000 0.05718 0.05699 -3.08351 D13 2.13907 -0.09894 0.00000 -0.02384 -0.02201 2.11706 D14 -3.14151 -0.11094 0.00000 -0.02865 -0.02933 3.11234 D15 0.00058 0.09913 0.00000 0.02432 0.02388 0.02446 D16 -1.00304 -0.22588 0.00000 -0.05670 -0.05511 -1.05816 D17 -0.00012 0.04390 0.00000 0.01107 0.01102 0.01090 D18 -3.14123 0.20959 0.00000 0.05288 0.05339 -3.08784 D19 1.53059 0.38655 0.00000 0.09489 0.09538 1.62597 D20 3.14093 -0.18526 0.00000 -0.04672 -0.04722 3.09371 D21 -0.00017 -0.01957 0.00000 -0.00491 -0.00485 -0.00502 D22 -1.61154 0.15739 0.00000 0.03710 0.03714 -1.57440 D23 -1.22684 -0.44121 0.00000 -0.10837 -0.10858 -1.33542 D24 1.91524 -0.27552 0.00000 -0.06656 -0.06621 1.84903 D25 0.30387 -0.09856 0.00000 -0.02455 -0.02422 0.27965 D26 -0.85330 -0.21746 0.00000 -0.05568 -0.05187 -0.90516 D27 1.29044 -0.17465 0.00000 -0.04482 -0.04232 1.24813 D28 3.13253 -0.13187 0.00000 -0.03426 -0.03297 3.09956 D29 0.79197 0.02847 0.00000 0.00741 0.00745 0.79942 D30 2.93571 0.07128 0.00000 0.01827 0.01700 2.95271 D31 -1.50539 0.11406 0.00000 0.02882 0.02635 -1.47905 D32 3.09870 -0.02883 0.00000 -0.00737 -0.00620 3.09249 D33 -1.04075 0.01398 0.00000 0.00349 0.00335 -1.03740 D34 0.80134 0.05676 0.00000 0.01405 0.01269 0.81403 D35 0.69525 0.13784 0.00000 0.03459 0.03228 0.72753 D36 -1.40524 0.11468 0.00000 0.02833 0.02714 -1.37810 D37 2.92854 0.10063 0.00000 0.02507 0.02522 2.95376 D38 -1.17285 -0.01897 0.00000 -0.00315 -0.00351 -1.17636 D39 3.00985 -0.04213 0.00000 -0.00941 -0.00865 3.00120 D40 1.06044 -0.05618 0.00000 -0.01267 -0.01057 1.04987 D41 2.87873 0.01046 0.00000 0.00332 0.00221 2.88094 D42 0.77824 -0.01269 0.00000 -0.00294 -0.00293 0.77531 D43 -1.17117 -0.02674 0.00000 -0.00620 -0.00485 -1.17602 D44 -0.94466 -0.11714 0.00000 -0.02683 -0.02610 -0.97076 D45 3.14157 -0.03224 0.00000 -0.00786 -0.00766 3.13391 D46 0.00006 0.19294 0.00000 0.04912 0.04977 0.04983 D47 2.19693 -0.09589 0.00000 -0.02228 -0.02193 2.17500 D48 -0.00002 -0.01099 0.00000 -0.00331 -0.00349 -0.00352 D49 -3.14154 0.21419 0.00000 0.05367 0.05394 -3.08759 D50 0.00021 -0.01576 0.00000 -0.00411 -0.00413 -0.00393 D51 -3.14141 0.01905 0.00000 0.00397 0.00369 -3.13773 D52 -3.14139 -0.03642 0.00000 -0.00853 -0.00817 3.13362 D53 0.00018 -0.00161 0.00000 -0.00045 -0.00036 -0.00018 D54 -1.04432 0.06470 0.00000 0.01475 0.01453 -1.02979 D55 -3.04674 0.06911 0.00000 0.01608 0.01568 -3.03106 D56 1.09605 0.07758 0.00000 0.01772 0.01697 1.11302 D57 -2.14087 -0.19592 0.00000 -0.04960 -0.04937 -2.19023 D58 2.13989 -0.19151 0.00000 -0.04827 -0.04821 2.09168 D59 -0.00049 -0.18304 0.00000 -0.04663 -0.04693 -0.04742 D60 1.00080 0.01970 0.00000 0.00496 0.00498 1.00578 D61 -1.00162 0.02411 0.00000 0.00629 0.00613 -0.99549 D62 3.14118 0.03258 0.00000 0.00793 0.00742 -3.13459 D63 1.13840 0.12899 0.00000 0.02969 0.02914 1.16754 D64 -2.00316 0.09318 0.00000 0.02138 0.02108 -1.98209 D65 3.14154 0.03602 0.00000 0.00877 0.00875 -3.13290 D66 -0.00002 0.00021 0.00000 0.00046 0.00068 0.00066 D67 0.00003 -0.16032 0.00000 -0.04060 -0.04095 -0.04092 D68 -3.14153 -0.19613 0.00000 -0.04891 -0.04901 3.09264 D69 -1.21202 -0.10942 0.00000 -0.02541 -0.02492 -1.23694 D70 0.92838 -0.09711 0.00000 -0.02281 -0.02267 0.90571 D71 2.93081 -0.09281 0.00000 -0.02170 -0.02156 2.90924 D72 -0.00047 0.14955 0.00000 0.03784 0.03832 0.03785 D73 2.13993 0.16187 0.00000 0.04044 0.04057 2.18050 D74 -2.14083 0.16616 0.00000 0.04155 0.04168 -2.09915 D75 3.14120 -0.03846 0.00000 -0.00943 -0.00900 3.13220 D76 -1.00158 -0.02615 0.00000 -0.00684 -0.00675 -1.00834 D77 1.00084 -0.02186 0.00000 -0.00572 -0.00564 0.99520 D78 0.00066 0.01545 0.00000 0.00406 0.00403 0.00469 D79 -2.12903 -0.03798 0.00000 -0.00883 -0.00864 -2.13768 D80 2.13034 -0.01274 0.00000 -0.00267 -0.00252 2.12782 D81 2.13036 0.08953 0.00000 0.02220 0.02198 2.15233 D82 0.00066 0.03610 0.00000 0.00930 0.00931 0.00997 D83 -2.02315 0.06134 0.00000 0.01546 0.01544 -2.00772 D84 -2.12902 0.03356 0.00000 0.00814 0.00799 -2.12103 D85 2.02447 -0.01988 0.00000 -0.00475 -0.00468 2.01979 D86 0.00066 0.00536 0.00000 0.00140 0.00144 0.00210 Item Value Threshold Converged? Maximum Force 0.666865 0.000450 NO RMS Force 0.139436 0.000300 NO Maximum Displacement 0.397792 0.001800 NO RMS Displacement 0.080419 0.001200 NO Predicted change in Energy=-7.219887D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781811 -1.604649 0.246859 2 8 0 1.437836 -0.374591 0.269100 3 6 0 0.499248 0.654195 0.435095 4 6 0 -0.876746 -0.001618 0.496938 5 6 0 -0.694676 -1.315702 0.376869 6 1 0 -1.767930 0.550574 0.567301 7 1 0 -1.420560 -2.090680 0.330584 8 8 0 0.818800 1.815685 0.474437 9 8 0 1.351330 -2.646143 0.104359 10 6 0 0.549552 0.181174 1.956900 11 6 0 -0.589788 0.872107 1.905585 12 6 0 -0.579678 -1.967775 1.880258 13 6 0 0.554577 -1.285911 1.941495 14 1 0 1.495113 0.683504 2.014814 15 1 0 -0.582449 1.944419 1.924503 16 1 0 -0.568799 -3.041627 1.877388 17 1 0 1.501410 -1.787331 1.988580 18 6 0 -1.997464 0.234340 1.889875 19 1 0 -2.554993 0.596157 1.031506 20 1 0 -2.545876 0.588258 2.760399 21 6 0 -1.980601 -1.329352 1.872400 22 1 0 -2.521633 -1.678156 1.000940 23 1 0 -2.523807 -1.705352 2.734960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394240 0.000000 3 C 2.284218 1.402463 0.000000 4 C 2.320142 2.355484 1.525540 0.000000 5 C 1.510102 2.333434 2.304201 1.332060 0.000000 6 H 3.353930 3.349893 2.273392 1.050750 2.161278 7 H 2.256916 3.334541 3.351257 2.165084 1.062845 8 O 3.428097 2.285318 1.205289 2.485553 3.479328 9 O 1.195562 2.279160 3.424567 3.480223 2.455703 10 C 2.483414 1.986602 1.594418 2.049201 2.507038 11 C 3.281307 2.888528 1.842777 1.682268 2.671045 12 C 2.157198 3.033880 3.182343 2.422313 1.642743 13 C 1.739258 2.099417 2.456891 2.405169 2.002393 14 H 2.978273 2.042146 1.867650 2.898112 3.387457 15 H 4.155909 3.492809 2.247906 2.431381 3.610562 16 H 2.558843 3.704896 4.108532 3.352928 2.290463 17 H 1.893353 2.226317 3.062465 3.327069 2.764569 18 C 3.715609 3.846946 2.919972 1.803319 2.527662 19 H 4.073509 4.179270 3.112469 1.860003 2.746732 20 H 4.711711 4.796207 3.831992 2.873535 3.568363 21 C 3.217000 3.894592 3.485678 2.207548 1.972410 22 H 3.389216 4.232288 3.858207 2.402177 1.964334 23 H 4.138586 4.852422 4.471655 3.259488 3.009674 6 7 8 9 10 6 H 0.000000 7 H 2.674495 0.000000 8 O 2.881025 4.505010 0.000000 9 O 4.490334 2.836034 4.508709 0.000000 10 C 2.727300 3.418708 2.223020 3.473971 0.000000 11 C 1.811742 3.456720 2.218704 4.403457 1.333461 12 C 3.078617 1.767393 4.271610 2.709759 2.428789 13 C 3.264219 2.672798 3.441217 2.420768 1.467174 14 H 3.572172 4.362783 2.027805 3.841492 1.072275 15 H 2.278194 4.418714 2.020584 5.303366 2.095593 16 H 4.007262 2.005592 5.242822 2.643281 3.412254 17 H 4.263146 3.373259 3.967406 2.076143 2.186789 18 C 1.379091 2.858309 3.526395 4.764418 2.548452 19 H 0.914895 2.999554 3.630435 5.160569 3.266002 20 H 2.327294 3.787749 4.248911 5.718751 3.223818 21 C 2.298398 1.808442 4.436463 3.995206 2.947966 22 H 2.392352 1.353483 4.862369 4.091541 3.715258 23 H 3.218586 2.673323 5.355435 4.777221 3.689159 11 12 13 14 15 11 C 0.000000 12 C 2.840013 0.000000 13 C 2.442929 1.324848 0.000000 14 H 2.096261 3.369294 2.183707 0.000000 15 H 1.072505 3.912446 3.424639 2.431939 0.000000 16 H 3.913892 1.073911 2.085335 4.260894 4.986288 17 H 3.384169 2.091702 1.072442 2.470982 4.274638 18 C 1.545492 2.619069 2.970983 3.523556 2.219874 19 H 2.168455 3.346043 3.746957 4.168679 2.550723 20 H 2.153499 3.342736 3.714286 4.110299 2.528427 21 C 2.604205 1.539556 2.536491 4.019012 3.560214 22 H 3.324793 2.151342 3.240612 4.768608 4.211467 23 H 3.327399 2.139865 3.206551 4.730429 4.212665 16 17 18 19 20 16 H 0.000000 17 H 2.423094 0.000000 18 C 3.573962 4.042155 0.000000 19 H 4.230125 4.801189 1.085610 0.000000 20 H 4.226654 4.756011 1.088037 1.728936 0.000000 21 C 2.219256 3.513921 1.563881 2.178214 2.187534 22 H 2.537869 4.143938 2.173155 2.274763 2.869305 23 H 2.518555 4.094652 2.180277 2.863507 2.293856 21 22 23 21 C 0.000000 22 H 1.083431 0.000000 23 H 1.086489 1.734234 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 -1.578988 -0.095945 -0.347594 2 8 0 -1.066478 -1.365843 -0.085682 3 6 0 0.308135 -1.382868 -0.363262 4 6 0 0.679010 0.007093 -0.870937 5 6 0 -0.432783 0.740749 -0.863892 6 1 0 1.645677 0.253430 -1.201011 7 1 0 -0.576307 1.741919 -1.190541 8 8 0 0.979331 -2.374577 -0.226399 9 8 0 -2.732206 0.185205 -0.204725 10 6 0 0.397947 -0.649658 1.049716 11 6 0 1.579364 -0.365957 0.500274 12 6 0 -0.519245 1.546453 0.565083 13 6 0 -0.686789 0.337747 1.081010 14 1 0 0.211863 -1.610428 1.487971 15 1 0 2.367896 -1.092838 0.488998 16 1 0 -1.315010 2.266811 0.598650 17 1 0 -1.613805 0.053914 1.539498 18 6 0 1.958848 1.010365 -0.091566 19 1 0 2.298389 0.888797 -1.115520 20 1 0 2.818201 1.394918 0.453828 21 6 0 0.795389 2.054729 -0.054291 22 1 0 0.599265 2.400313 -1.062225 23 1 0 1.113324 2.928635 0.507548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4606170 1.3224160 0.8524786 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 923.0695466080 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= 1.98D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988421 0.024324 -0.012465 0.149254 Ang= 17.46 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) = -604.763273467 A.U. after 20 cycles NFock= 20 Conv=0.63D-08 -V/T= 1.9936 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 0.012301350 0.013709787 -0.115387574 2 8 0.069452829 -0.017607199 -0.142884128 3 6 0.001375641 -0.008927620 -0.126824493 4 6 0.108419832 0.109736713 -0.233765915 5 6 0.062944896 -0.096398081 -0.103936978 6 1 0.071199779 -0.004882446 -0.162618455 7 1 0.030062678 -0.000835383 -0.089154564 8 8 0.033372092 0.071803109 -0.071895472 9 8 0.008499681 -0.027189455 -0.027181532 10 6 0.084307933 -0.123431129 0.226038288 11 6 -0.145060702 -0.011874849 0.090422177 12 6 -0.100827967 -0.015007448 0.025727893 13 6 0.083138793 0.103358045 0.211219515 14 1 -0.005125920 -0.011220669 0.032076065 15 1 -0.002435187 -0.009730791 -0.016241845 16 1 0.001036304 0.001994011 -0.002717014 17 1 -0.004937814 0.009137514 0.029343614 18 6 -0.104237690 -0.001615485 0.221874635 19 1 -0.080445443 0.012582918 0.072665761 20 1 -0.009933084 -0.011183558 0.014634209 21 6 -0.086005843 0.001210194 0.138086236 22 1 -0.019827692 0.007060809 0.026810105 23 1 -0.007274467 0.009311015 0.003709472 ------------------------------------------------------------------- Cartesian Forces: Max 0.233765915 RMS 0.084275334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.448653768 RMS 0.086778805 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= -5.85D-01 DEPred=-7.22D-01 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.0454D-01 1.2546D+00 Trust test= 8.10D-01 RLast= 4.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14961583 RMS(Int)= 0.01085909 Iteration 2 RMS(Cart)= 0.01778797 RMS(Int)= 0.00470279 Iteration 3 RMS(Cart)= 0.00021227 RMS(Int)= 0.00470139 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00470139 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00470139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63473 -0.00571 0.01470 0.00000 0.02045 2.65519 R2 2.85368 0.05456 0.04568 0.00000 0.04562 2.89930 R3 2.25928 0.03097 0.03613 0.00000 0.03613 2.29541 R4 2.65027 0.05165 0.04578 0.00000 0.04931 2.69958 R5 2.88285 0.11906 0.10403 0.00000 0.10063 2.98348 R6 2.27767 0.07569 0.07288 0.00000 0.07288 2.35054 R7 2.51723 0.09475 0.06177 0.00000 0.07255 2.58978 R8 1.98563 -0.07384 -0.05374 0.00000 -0.05374 1.93189 R9 3.17903 0.44865 0.31093 0.00000 0.31762 3.49664 R10 2.00849 -0.01604 -0.00803 0.00000 -0.00803 2.00046 R11 3.10433 0.40119 0.25756 0.00000 0.26479 3.36912 R12 2.51988 0.10232 0.05664 0.00000 0.05192 2.57180 R13 2.77256 -0.10512 -0.02389 0.00000 -0.03500 2.73756 R14 2.02631 -0.00804 -0.00208 0.00000 -0.00208 2.02423 R15 2.02674 -0.01003 -0.00693 0.00000 -0.00693 2.01981 R16 2.92056 0.15166 0.11019 0.00000 0.10686 3.02742 R17 2.50360 0.07240 0.02409 0.00000 0.01758 2.52118 R18 2.02940 -0.00198 -0.00161 0.00000 -0.00161 2.02778 R19 2.90934 0.13464 0.08776 0.00000 0.08648 2.99582 R20 2.02662 -0.00734 -0.00145 0.00000 -0.00145 2.02517 R21 2.05151 -0.01195 -0.00001 0.00000 -0.00001 2.05150 R22 2.05609 0.01308 0.00915 0.00000 0.00915 2.06524 R23 2.95531 0.00377 -0.00220 0.00000 -0.00806 2.94725 R24 2.04739 -0.01394 -0.00826 0.00000 -0.00826 2.03913 R25 2.05317 0.00336 0.00332 0.00000 0.00332 2.05648 A1 1.86488 0.02886 0.02686 0.00000 0.02433 1.88922 A2 2.14875 -0.01028 -0.01131 0.00000 -0.01294 2.13582 A3 2.26882 -0.02093 -0.01701 0.00000 -0.01743 2.25139 A4 1.91152 -0.01969 -0.02510 0.00000 -0.02046 1.89105 A5 1.86825 0.04122 0.03357 0.00000 0.02659 1.89484 A6 2.13333 -0.04383 -0.04216 0.00000 -0.04028 2.09305 A7 2.28112 0.00084 0.00763 0.00000 0.00993 2.29105 A8 1.87250 -0.07309 -0.05277 0.00000 -0.04423 1.82827 A9 2.14337 0.03838 0.02372 0.00000 0.01387 2.15724 A10 1.22049 0.27201 0.23016 0.00000 0.23613 1.45663 A11 2.26580 0.02820 0.02603 0.00000 0.01797 2.28377 A12 2.17066 -0.12299 -0.08594 0.00000 -0.08321 2.08745 A13 1.38540 -0.02214 -0.03330 0.00000 -0.03228 1.35311 A14 1.90727 0.02171 0.01674 0.00000 0.01140 1.91867 A15 2.12292 -0.02120 -0.01721 0.00000 -0.01658 2.10634 A16 1.50514 0.19347 0.16161 0.00000 0.16479 1.66993 A17 2.25221 -0.00458 -0.00111 0.00000 -0.00125 2.25096 A18 1.89511 -0.07381 -0.05000 0.00000 -0.04466 1.85046 A19 1.36763 -0.01859 -0.03186 0.00000 -0.03621 1.33142 A20 2.11840 -0.00386 -0.00444 0.00000 -0.00425 2.11414 A21 2.10923 0.00995 0.00574 0.00000 0.00562 2.11485 A22 2.05555 -0.00614 -0.00131 0.00000 -0.00140 2.05415 A23 1.47953 0.02363 0.04050 0.00000 0.04074 1.52026 A24 2.13556 -0.08691 -0.05420 0.00000 -0.05040 2.08516 A25 1.18294 0.18386 0.10218 0.00000 0.09969 1.28263 A26 2.10776 -0.00144 0.00544 0.00000 0.00025 2.10801 A27 2.17099 0.05213 0.03494 0.00000 0.03155 2.20254 A28 2.00314 -0.05719 -0.04297 0.00000 -0.04187 1.96127 A29 1.46856 0.03962 0.05834 0.00000 0.05794 1.52650 A30 1.97706 -0.09100 -0.06368 0.00000 -0.06060 1.91646 A31 1.33566 0.15792 0.08647 0.00000 0.08254 1.41820 A32 2.10145 -0.00657 -0.00719 0.00000 -0.00990 2.09155 A33 2.17227 0.04095 0.03750 0.00000 0.03508 2.20735 A34 2.00850 -0.03948 -0.03225 0.00000 -0.03279 1.97571 A35 2.10854 -0.02396 -0.02417 0.00000 -0.02613 2.08240 A36 2.06018 0.00522 0.00795 0.00000 0.00888 2.06907 A37 2.11444 0.01866 0.01616 0.00000 0.01707 2.13151 A38 1.91587 0.06028 0.05461 0.00000 0.05529 1.97117 A39 1.89307 0.02356 0.00906 0.00000 0.00982 1.90289 A40 1.98548 -0.07111 -0.04713 0.00000 -0.04939 1.93609 A41 1.83936 -0.03607 -0.03024 0.00000 -0.03110 1.80826 A42 1.90704 -0.00018 -0.00281 0.00000 -0.00262 1.90442 A43 1.91731 0.02642 0.01766 0.00000 0.02025 1.93755 A44 2.00908 -0.00278 0.00006 0.00000 0.00004 2.00912 A45 1.90181 0.03370 0.02653 0.00000 0.02678 1.92859 A46 1.88324 -0.01131 -0.01064 0.00000 -0.01079 1.87245 A47 1.90235 -0.01586 -0.01227 0.00000 -0.01417 1.88818 A48 1.90897 0.00268 0.00105 0.00000 0.00278 1.91175 A49 1.85198 -0.00662 -0.00500 0.00000 -0.00495 1.84703 D1 0.02529 0.03701 0.04897 0.00000 0.04460 0.06988 D2 3.12952 -0.02330 -0.02526 0.00000 -0.03247 3.09704 D3 -0.02276 -0.02892 -0.04470 0.00000 -0.04340 -0.06615 D4 3.07974 -0.12943 -0.12199 0.00000 -0.12201 2.95774 D5 -1.91435 -0.01875 -0.04488 0.00000 -0.06010 -1.97445 D6 -3.12350 0.03658 0.03646 0.00000 0.04016 -3.08334 D7 -0.02100 -0.06392 -0.04083 0.00000 -0.03845 -0.05945 D8 1.26809 0.04675 0.03628 0.00000 0.02345 1.29154 D9 -0.01906 -0.03227 -0.03638 0.00000 -0.03166 -0.05072 D10 -3.13051 0.02257 0.02295 0.00000 0.02629 -3.10422 D11 0.00438 0.01398 0.00755 0.00000 0.00490 0.00928 D12 -3.08351 0.12940 0.11397 0.00000 0.11245 -2.97105 D13 2.11706 -0.06168 -0.04401 0.00000 -0.03181 2.08526 D14 3.11234 -0.04817 -0.05867 0.00000 -0.06308 3.04926 D15 0.02446 0.06726 0.04776 0.00000 0.04447 0.06892 D16 -1.05816 -0.12383 -0.11023 0.00000 -0.09980 -1.15795 D17 0.01090 0.00831 0.02204 0.00000 0.02184 0.03273 D18 -3.08784 0.11891 0.10677 0.00000 0.10925 -2.97859 D19 1.62597 0.20500 0.19076 0.00000 0.19290 1.81886 D20 3.09371 -0.11797 -0.09444 0.00000 -0.09711 2.99660 D21 -0.00502 -0.00737 -0.00971 0.00000 -0.00970 -0.01473 D22 -1.57440 0.07872 0.07428 0.00000 0.07395 -1.50045 D23 -1.33542 -0.25806 -0.21717 0.00000 -0.21675 -1.55217 D24 1.84903 -0.14746 -0.13243 0.00000 -0.12934 1.71969 D25 0.27965 -0.06137 -0.04844 0.00000 -0.04569 0.23396 D26 -0.90516 -0.07828 -0.10373 0.00000 -0.08259 -0.98776 D27 1.24813 -0.09029 -0.08463 0.00000 -0.07073 1.17740 D28 3.09956 -0.03873 -0.06594 0.00000 -0.05871 3.04085 D29 0.79942 0.03924 0.01490 0.00000 0.01532 0.81474 D30 2.95271 0.02723 0.03400 0.00000 0.02719 2.97990 D31 -1.47905 0.07879 0.05270 0.00000 0.03920 -1.43984 D32 3.09249 0.01494 -0.01241 0.00000 -0.00620 3.08630 D33 -1.03740 0.00293 0.00669 0.00000 0.00567 -1.03173 D34 0.81403 0.05448 0.02539 0.00000 0.01768 0.83171 D35 0.72753 0.06381 0.06456 0.00000 0.05295 0.78048 D36 -1.37810 0.06595 0.05428 0.00000 0.04868 -1.32942 D37 2.95376 0.04320 0.05044 0.00000 0.05209 3.00585 D38 -1.17636 -0.02010 -0.00703 0.00000 -0.00915 -1.18551 D39 3.00120 -0.01795 -0.01730 0.00000 -0.01342 2.98777 D40 1.04987 -0.04070 -0.02114 0.00000 -0.01001 1.03986 D41 2.88094 -0.01044 0.00441 0.00000 -0.00189 2.87905 D42 0.77531 -0.00829 -0.00586 0.00000 -0.00616 0.76915 D43 -1.17602 -0.03104 -0.00970 0.00000 -0.00275 -1.17877 D44 -0.97076 -0.10847 -0.05220 0.00000 -0.04681 -1.01758 D45 3.13391 -0.01916 -0.01532 0.00000 -0.01340 3.12051 D46 0.04983 0.12731 0.09955 0.00000 0.10317 0.15300 D47 2.17500 -0.09394 -0.04386 0.00000 -0.04104 2.13395 D48 -0.00352 -0.00463 -0.00698 0.00000 -0.00763 -0.01115 D49 -3.08759 0.14185 0.10788 0.00000 0.10894 -2.97866 D50 -0.00393 0.00164 -0.00826 0.00000 -0.00819 -0.01212 D51 -3.13773 0.01291 0.00737 0.00000 0.00559 -3.13214 D52 3.13362 -0.01242 -0.01635 0.00000 -0.01375 3.11987 D53 -0.00018 -0.00115 -0.00071 0.00000 0.00003 -0.00015 D54 -1.02979 0.04189 0.02907 0.00000 0.02729 -1.00250 D55 -3.03106 0.03973 0.03137 0.00000 0.02855 -3.00251 D56 1.11302 0.03660 0.03394 0.00000 0.02879 1.14181 D57 -2.19023 -0.12286 -0.09873 0.00000 -0.09697 -2.28721 D58 2.09168 -0.12502 -0.09643 0.00000 -0.09571 1.99597 D59 -0.04742 -0.12815 -0.09386 0.00000 -0.09548 -0.14290 D60 1.00578 0.01433 0.00996 0.00000 0.01022 1.01601 D61 -0.99549 0.01218 0.01226 0.00000 0.01148 -0.98400 D62 -3.13459 0.00905 0.01484 0.00000 0.01172 -3.12287 D63 1.16754 0.09821 0.05828 0.00000 0.05456 1.22211 D64 -1.98209 0.08652 0.04216 0.00000 0.04023 -1.94186 D65 -3.13290 0.01453 0.01749 0.00000 0.01685 -3.11605 D66 0.00066 0.00284 0.00136 0.00000 0.00251 0.00317 D67 -0.04092 -0.11751 -0.08190 0.00000 -0.08393 -0.12485 D68 3.09264 -0.12920 -0.09802 0.00000 -0.09827 2.99437 D69 -1.23694 -0.05645 -0.04984 0.00000 -0.04650 -1.28344 D70 0.90571 -0.05302 -0.04535 0.00000 -0.04408 0.86163 D71 2.90924 -0.04944 -0.04312 0.00000 -0.04197 2.86728 D72 0.03785 0.10096 0.07664 0.00000 0.07929 0.11714 D73 2.18050 0.10440 0.08113 0.00000 0.08171 2.26221 D74 -2.09915 0.10798 0.08336 0.00000 0.08382 -2.01533 D75 3.13220 -0.02407 -0.01800 0.00000 -0.01534 3.11686 D76 -1.00834 -0.02063 -0.01351 0.00000 -0.01292 -1.02126 D77 0.99520 -0.01705 -0.01128 0.00000 -0.01081 0.98439 D78 0.00469 0.01723 0.00805 0.00000 0.00802 0.01271 D79 -2.13768 -0.01270 -0.01729 0.00000 -0.01610 -2.15377 D80 2.12782 0.00253 -0.00503 0.00000 -0.00393 2.12390 D81 2.15233 0.04540 0.04396 0.00000 0.04280 2.19514 D82 0.00997 0.01547 0.01862 0.00000 0.01868 0.02865 D83 -2.00772 0.03070 0.03087 0.00000 0.03085 -1.97686 D84 -2.12103 0.01671 0.01597 0.00000 0.01511 -2.10592 D85 2.01979 -0.01323 -0.00937 0.00000 -0.00901 2.01078 D86 0.00210 0.00201 0.00288 0.00000 0.00316 0.00527 Item Value Threshold Converged? Maximum Force 0.448654 0.000450 NO RMS Force 0.086779 0.000300 NO Maximum Displacement 0.852383 0.001800 NO RMS Displacement 0.164665 0.001200 NO Predicted change in Energy=-3.354325D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880337 -1.611155 0.022419 2 8 0 1.548697 -0.383460 -0.119942 3 6 0 0.615351 0.668476 0.131199 4 6 0 -0.804313 0.029115 0.392648 5 6 0 -0.602492 -1.322536 0.290413 6 1 0 -1.667392 0.573590 0.454009 7 1 0 -1.317823 -2.102461 0.265048 8 8 0 0.973625 1.854726 0.023376 9 8 0 1.427146 -2.676686 -0.180289 10 6 0 0.520763 0.160889 2.194957 11 6 0 -0.638943 0.855960 2.039690 12 6 0 -0.605112 -1.948172 1.959895 13 6 0 0.538480 -1.286844 2.146430 14 1 0 1.450435 0.664673 2.366225 15 1 0 -0.648609 1.923293 2.095596 16 1 0 -0.605209 -3.021140 1.946069 17 1 0 1.473529 -1.792451 2.282570 18 6 0 -2.114703 0.234652 1.988289 19 1 0 -2.698505 0.599727 1.148981 20 1 0 -2.676354 0.577801 2.860745 21 6 0 -2.061793 -1.323140 1.934497 22 1 0 -2.597189 -1.648133 1.055804 23 1 0 -2.605252 -1.735200 2.782516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.405065 0.000000 3 C 2.297557 1.428557 0.000000 4 C 2.380252 2.443281 1.578792 0.000000 5 C 1.534244 2.382828 2.339364 1.370454 0.000000 6 H 3.383830 3.404202 2.307407 1.022313 2.180841 7 H 2.265427 3.364539 3.381298 2.196268 1.058596 8 O 3.467136 2.315323 1.243854 2.574933 3.556746 9 O 1.214680 2.297238 3.456320 3.553734 2.484898 10 C 2.826545 2.590699 2.127367 2.240873 2.662619 11 C 3.530475 3.314505 2.291450 1.850343 2.794127 12 C 2.464540 3.378304 3.417676 2.530931 1.782862 13 C 2.175654 2.640660 2.808975 2.571108 2.178966 14 H 3.316298 2.699864 2.385943 3.063141 3.531643 15 H 4.373564 3.880447 2.651607 2.551899 3.714326 16 H 2.809865 3.983098 4.289148 3.428822 2.372016 17 H 2.343721 2.786211 3.379502 3.475410 2.915368 18 C 4.030126 4.271674 3.330193 2.074955 2.755793 19 H 4.354911 4.540435 3.467312 2.117924 2.970774 20 H 5.049523 5.259237 4.277145 3.145966 3.810353 21 C 3.520672 4.259033 3.792825 2.405650 2.198311 22 H 3.628008 4.491119 4.067185 2.543097 2.161169 23 H 4.447793 5.244689 4.814502 3.473854 3.223649 6 7 8 9 10 6 H 0.000000 7 H 2.705394 0.000000 8 O 2.966770 4.579134 0.000000 9 O 4.532416 2.839528 4.558602 0.000000 10 C 2.826526 3.496813 2.791045 3.809876 0.000000 11 C 1.910975 3.516033 2.768291 4.655816 1.360938 12 C 3.123367 1.845067 4.550225 3.039934 2.402288 13 C 3.345352 2.765989 3.816565 2.852195 1.448654 14 H 3.658649 4.442435 2.670677 4.201185 1.071177 15 H 2.356783 4.472746 2.632573 5.536084 2.117398 16 H 4.034422 2.043923 5.473896 2.961506 3.384534 17 H 4.336724 3.458055 4.319231 2.617193 2.175081 18 C 1.633702 3.011092 4.002911 5.071816 2.644586 19 H 1.243730 3.160607 4.040613 5.433492 3.413259 20 H 2.609675 3.970775 4.796202 6.056261 3.292211 21 C 2.438234 1.986931 4.792179 4.298501 2.989946 22 H 2.482486 1.571142 5.107508 4.333720 3.780457 23 H 3.410577 2.851315 5.771376 5.091645 3.703019 11 12 13 14 15 11 C 0.000000 12 C 2.805471 0.000000 13 C 2.447310 1.334149 0.000000 14 H 2.123374 3.349229 2.165268 0.000000 15 H 1.068840 3.874087 3.422973 2.462387 0.000000 16 H 3.878378 1.073058 2.087093 4.241158 4.946885 17 H 3.396412 2.109293 1.071676 2.458656 4.283128 18 C 1.602040 2.654127 3.062571 3.610812 2.238852 19 H 2.258498 3.395830 3.877129 4.324304 2.617248 20 H 2.214170 3.388527 3.784483 4.157221 2.550991 21 C 2.604620 1.585317 2.609148 4.058761 3.544344 22 H 3.327648 2.208116 3.339524 4.842472 4.199193 23 H 3.336506 2.173160 3.238624 4.730887 4.205340 16 17 18 19 20 16 H 0.000000 17 H 2.438045 0.000000 18 C 3.588946 4.131726 0.000000 19 H 4.257689 4.940992 1.085607 0.000000 20 H 4.251900 4.813929 1.092878 1.712047 0.000000 21 C 2.237180 3.583282 1.559618 2.172522 2.202089 22 H 2.577926 4.254002 2.155736 2.252070 2.866856 23 H 2.520607 4.109706 2.179851 2.851142 2.315416 21 22 23 21 C 0.000000 22 H 1.079060 0.000000 23 H 1.088244 1.728924 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 -1.496499 0.839212 -0.292684 2 8 0 -1.905425 -0.480050 -0.034743 3 6 0 -0.817994 -1.355403 -0.338099 4 6 0 0.375423 -0.494835 -0.910604 5 6 0 -0.084088 0.796126 -0.890300 6 1 0 1.212339 -0.900117 -1.335389 7 1 0 0.350896 1.664354 -1.311719 8 8 0 -0.961233 -2.585658 -0.223517 9 8 0 -2.243093 1.788593 -0.163372 10 6 0 0.294746 -0.632251 1.324596 11 6 0 1.283302 -1.165040 0.555803 12 6 0 0.717573 1.582119 0.494674 13 6 0 -0.001532 0.785285 1.287074 14 1 0 -0.285115 -1.244727 1.984941 15 1 0 1.509919 -2.208554 0.602101 16 1 0 0.520898 2.636866 0.477957 17 1 0 -0.782952 1.162022 1.916314 18 6 0 2.355385 -0.345973 -0.308085 19 1 0 2.440891 -0.706527 -1.328492 20 1 0 3.351756 -0.514047 0.108304 21 6 0 2.007982 1.174288 -0.331007 22 1 0 1.910651 1.481995 -1.360674 23 1 0 2.842941 1.744471 0.071500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2888794 1.1140430 0.7553191 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 866.1207325314 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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945202 0.037798 -0.045892 0.321026 Ang= 38.11 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) = -605.304026428 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0002 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 0.003313134 -0.018604136 -0.073400346 2 8 -0.035889038 -0.000713328 0.011749370 3 6 0.007500351 0.059673856 -0.089588062 4 6 0.114769891 0.059416044 -0.110535077 5 6 0.044306799 -0.045066158 -0.029909562 6 1 0.010547892 0.013048731 -0.091897435 7 1 0.012486081 -0.001080532 -0.061426239 8 8 -0.024104164 -0.072797335 0.008499223 9 8 -0.016708452 0.032147224 0.011944723 10 6 0.042793509 -0.099030418 0.101810556 11 6 -0.073586889 -0.033108883 0.000491443 12 6 -0.079087921 -0.004365707 -0.024540467 13 6 0.064201779 0.111541633 0.116229926 14 1 -0.002153792 0.000981670 0.000402701 15 1 0.005342799 0.002674372 -0.016288336 16 1 0.000905716 -0.000836319 -0.000984536 17 1 -0.002686716 0.000421514 0.002899447 18 6 -0.030195092 -0.000202733 0.121682978 19 1 -0.011891054 0.006301468 0.025802857 20 1 0.002226622 -0.010370243 0.005467236 21 6 -0.026437954 -0.003336242 0.080876675 22 1 -0.003974673 -0.003232835 0.009456758 23 1 -0.001678828 0.006538358 0.001256166 ------------------------------------------------------------------- Cartesian Forces: Max 0.121682978 RMS 0.048543939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195033306 RMS 0.034826225 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 1 0 Use linear search instead of GDIIS. Linear search step of 1.218 exceeds DXMaxT= 0.505 scaled by 0.829 Quartic linear search produced a step of 1.65713. Iteration 1 RMS(Cart)= 0.20198314 RMS(Int)= 0.03747762 Iteration 2 RMS(Cart)= 0.07335587 RMS(Int)= 0.01145360 Iteration 3 RMS(Cart)= 0.00635299 RMS(Int)= 0.01061030 Iteration 4 RMS(Cart)= 0.00006666 RMS(Int)= 0.01061024 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.01061024 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01061024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65519 -0.01375 0.03390 0.00000 0.04056 2.69574 R2 2.89930 -0.02078 0.07560 0.00000 0.07818 2.97748 R3 2.29541 -0.03771 0.05987 0.00000 0.05987 2.35528 R4 2.69958 -0.01809 0.08172 0.00000 0.08301 2.78259 R5 2.98348 -0.02287 0.16676 0.00000 0.16134 3.14482 R6 2.35054 -0.07711 0.12077 0.00000 0.12077 2.47131 R7 2.58978 0.03194 0.12023 0.00000 0.14626 2.73604 R8 1.93189 -0.00747 -0.08905 0.00000 -0.08905 1.84284 R9 3.49664 0.19503 0.52633 0.00000 0.53416 4.03080 R10 2.00046 -0.00617 -0.01331 0.00000 -0.01331 1.98715 R11 3.36912 0.17485 0.43879 0.00000 0.45141 3.82053 R12 2.57180 0.04661 0.08605 0.00000 0.07801 2.64981 R13 2.73756 -0.10344 -0.05800 0.00000 -0.07863 2.65893 R14 2.02423 -0.00134 -0.00344 0.00000 -0.00344 2.02079 R15 2.01981 0.00177 -0.01148 0.00000 -0.01148 2.00834 R16 3.02742 0.02832 0.17708 0.00000 0.17025 3.19767 R17 2.52118 0.07052 0.02913 0.00000 0.01714 2.53832 R18 2.02778 0.00085 -0.00267 0.00000 -0.00267 2.02511 R19 2.99582 0.03021 0.14330 0.00000 0.14232 3.13813 R20 2.02517 -0.00217 -0.00240 0.00000 -0.00240 2.02278 R21 2.05150 -0.01144 -0.00001 0.00000 -0.00001 2.05149 R22 2.06524 -0.00004 0.01516 0.00000 0.01516 2.08040 R23 2.94725 -0.00343 -0.01335 0.00000 -0.02418 2.92307 R24 2.03913 -0.00475 -0.01369 0.00000 -0.01369 2.02544 R25 2.05648 -0.00066 0.00550 0.00000 0.00550 2.06198 A1 1.88922 -0.00885 0.04032 0.00000 0.03876 1.92798 A2 2.13582 0.00459 -0.02144 0.00000 -0.03046 2.10536 A3 2.25139 0.00398 -0.02889 0.00000 -0.03265 2.21873 A4 1.89105 0.01939 -0.03391 0.00000 -0.02571 1.86534 A5 1.89484 -0.00513 0.04407 0.00000 0.03309 1.92794 A6 2.09305 0.00550 -0.06675 0.00000 -0.06629 2.02676 A7 2.29105 0.00004 0.01645 0.00000 0.01889 2.30994 A8 1.82827 -0.00330 -0.07330 0.00000 -0.05698 1.77129 A9 2.15724 0.00065 0.02299 0.00000 -0.00057 2.15667 A10 1.45663 0.06560 0.39130 0.00000 0.39549 1.85212 A11 2.28377 -0.00324 0.02978 0.00000 0.00703 2.29081 A12 2.08745 -0.05729 -0.13789 0.00000 -0.12186 1.96559 A13 1.35311 0.02329 -0.05350 0.00000 -0.05498 1.29813 A14 1.91867 -0.00176 0.01889 0.00000 0.00331 1.92198 A15 2.10634 -0.00393 -0.02747 0.00000 -0.02379 2.08255 A16 1.66993 0.04347 0.27308 0.00000 0.27578 1.94572 A17 2.25096 0.00108 -0.00207 0.00000 -0.00514 2.24582 A18 1.85046 -0.01763 -0.07400 0.00000 -0.06224 1.78821 A19 1.33142 0.01127 -0.06001 0.00000 -0.06805 1.26338 A20 2.11414 0.00109 -0.00705 0.00000 -0.00692 2.10722 A21 2.11485 -0.00245 0.00931 0.00000 0.00919 2.12404 A22 2.05415 0.00135 -0.00232 0.00000 -0.00229 2.05186 A23 1.52026 -0.00106 0.06750 0.00000 0.06176 1.58202 A24 2.08516 -0.04119 -0.08352 0.00000 -0.07072 2.01444 A25 1.28263 0.09460 0.16521 0.00000 0.15723 1.43986 A26 2.10801 -0.00718 0.00042 0.00000 -0.00983 2.09818 A27 2.20254 0.01560 0.05229 0.00000 0.03988 2.24243 A28 1.96127 -0.01646 -0.06939 0.00000 -0.06709 1.89418 A29 1.52650 -0.00610 0.09602 0.00000 0.08934 1.61584 A30 1.91646 -0.03255 -0.10043 0.00000 -0.09060 1.82586 A31 1.41820 0.08335 0.13678 0.00000 0.12579 1.54399 A32 2.09155 -0.00272 -0.01641 0.00000 -0.02049 2.07106 A33 2.20735 0.00679 0.05813 0.00000 0.04744 2.25478 A34 1.97571 -0.01050 -0.05434 0.00000 -0.05536 1.92035 A35 2.08240 -0.00748 -0.04331 0.00000 -0.04807 2.03434 A36 2.06907 0.00441 0.01472 0.00000 0.01702 2.08609 A37 2.13151 0.00313 0.02828 0.00000 0.03053 2.16204 A38 1.97117 0.00922 0.09163 0.00000 0.09196 2.06313 A39 1.90289 0.00932 0.01627 0.00000 0.01870 1.92159 A40 1.93609 -0.01905 -0.08185 0.00000 -0.08607 1.85002 A41 1.80826 -0.00758 -0.05154 0.00000 -0.05384 1.75442 A42 1.90442 -0.00096 -0.00434 0.00000 -0.00291 1.90151 A43 1.93755 0.01054 0.03355 0.00000 0.03960 1.97715 A44 2.00912 -0.00919 0.00007 0.00000 0.00216 2.01128 A45 1.92859 0.01074 0.04438 0.00000 0.04504 1.97363 A46 1.87245 -0.00053 -0.01788 0.00000 -0.01949 1.85296 A47 1.88818 -0.00405 -0.02347 0.00000 -0.02894 1.85924 A48 1.91175 0.00664 0.00461 0.00000 0.00842 1.92017 A49 1.84703 -0.00306 -0.00820 0.00000 -0.00762 1.83941 D1 0.06988 -0.00425 0.07391 0.00000 0.06438 0.13427 D2 3.09704 -0.00639 -0.05381 0.00000 -0.06841 3.02864 D3 -0.06615 0.00445 -0.07191 0.00000 -0.06871 -0.13486 D4 2.95774 -0.03286 -0.20218 0.00000 -0.20025 2.75748 D5 -1.97445 0.00584 -0.09960 0.00000 -0.13298 -2.10743 D6 -3.08334 0.00682 0.06655 0.00000 0.07416 -3.00918 D7 -0.05945 -0.03050 -0.06372 0.00000 -0.05739 -0.11684 D8 1.29154 0.00820 0.03886 0.00000 0.00989 1.30143 D9 -0.05072 0.00350 -0.05246 0.00000 -0.04047 -0.09119 D10 -3.10422 -0.00067 0.04357 0.00000 0.05146 -3.05276 D11 0.00928 -0.00142 0.00813 0.00000 0.00073 0.01001 D12 -2.97105 0.03281 0.18635 0.00000 0.18051 -2.79054 D13 2.08526 -0.04514 -0.05271 0.00000 -0.01825 2.06701 D14 3.04926 0.00371 -0.10454 0.00000 -0.11693 2.93233 D15 0.06892 0.03793 0.07369 0.00000 0.06286 0.13178 D16 -1.15795 -0.04001 -0.16537 0.00000 -0.13591 -1.29386 D17 0.03273 -0.00143 0.03619 0.00000 0.03616 0.06890 D18 -2.97859 0.04033 0.18103 0.00000 0.18500 -2.79359 D19 1.81886 0.03927 0.31965 0.00000 0.32187 2.14073 D20 2.99660 -0.03864 -0.16093 0.00000 -0.16587 2.83073 D21 -0.01473 0.00312 -0.01608 0.00000 -0.01703 -0.03176 D22 -1.50045 0.00206 0.12254 0.00000 0.11984 -1.38062 D23 -1.55217 -0.06151 -0.35917 0.00000 -0.35209 -1.90426 D24 1.71969 -0.01975 -0.21433 0.00000 -0.20325 1.51644 D25 0.23396 -0.02081 -0.07571 0.00000 -0.06638 0.16758 D26 -0.98776 -0.00562 -0.13687 0.00000 -0.09170 -1.07945 D27 1.17740 -0.02809 -0.11721 0.00000 -0.08854 1.08885 D28 3.04085 0.00599 -0.09729 0.00000 -0.08458 2.95627 D29 0.81474 0.02617 0.02539 0.00000 0.02883 0.84357 D30 2.97990 0.00371 0.04505 0.00000 0.03198 3.01188 D31 -1.43984 0.03779 0.06497 0.00000 0.03595 -1.40389 D32 3.08630 0.02448 -0.01027 0.00000 0.00350 3.08980 D33 -1.03173 0.00201 0.00939 0.00000 0.00666 -1.02508 D34 0.83171 0.03609 0.02931 0.00000 0.01062 0.84234 D35 0.78048 0.00057 0.08775 0.00000 0.06753 0.84801 D36 -1.32942 0.01122 0.08067 0.00000 0.07383 -1.25559 D37 3.00585 -0.00557 0.08633 0.00000 0.09650 3.10236 D38 -1.18551 -0.00887 -0.01517 0.00000 -0.02151 -1.20702 D39 2.98777 0.00178 -0.02224 0.00000 -0.01521 2.97256 D40 1.03986 -0.01501 -0.01659 0.00000 0.00747 1.04732 D41 2.87905 -0.01354 -0.00314 0.00000 -0.01884 2.86021 D42 0.76915 -0.00289 -0.01021 0.00000 -0.01254 0.75661 D43 -1.17877 -0.01968 -0.00456 0.00000 0.01014 -1.16863 D44 -1.01758 -0.05522 -0.07758 0.00000 -0.06260 -1.08018 D45 3.12051 -0.00239 -0.02221 0.00000 -0.01570 3.10481 D46 0.15300 0.06042 0.17097 0.00000 0.17908 0.33209 D47 2.13395 -0.05490 -0.06802 0.00000 -0.05955 2.07440 D48 -0.01115 -0.00207 -0.01265 0.00000 -0.01265 -0.02380 D49 -2.97866 0.06074 0.18053 0.00000 0.18213 -2.79652 D50 -0.01212 0.00316 -0.01357 0.00000 -0.01215 -0.02427 D51 -3.13214 0.00014 0.00926 0.00000 0.00563 -3.12651 D52 3.11987 0.00283 -0.02278 0.00000 -0.01501 3.10486 D53 -0.00015 -0.00018 0.00005 0.00000 0.00277 0.00262 D54 -1.00250 0.01791 0.04522 0.00000 0.04074 -0.96176 D55 -3.00251 0.01612 0.04731 0.00000 0.03991 -2.96260 D56 1.14181 0.00907 0.04770 0.00000 0.03425 1.17606 D57 -2.28721 -0.05290 -0.16070 0.00000 -0.15501 -2.44221 D58 1.99597 -0.05469 -0.15861 0.00000 -0.15584 1.84013 D59 -0.14290 -0.06174 -0.15822 0.00000 -0.16150 -0.30440 D60 1.01601 0.00493 0.01694 0.00000 0.01820 1.03421 D61 -0.98400 0.00314 0.01903 0.00000 0.01736 -0.96664 D62 -3.12287 -0.00391 0.01942 0.00000 0.01171 -3.11116 D63 1.22211 0.04200 0.09042 0.00000 0.08202 1.30412 D64 -1.94186 0.04514 0.06666 0.00000 0.06315 -1.87871 D65 -3.11605 -0.00009 0.02792 0.00000 0.02558 -3.09047 D66 0.00317 0.00304 0.00416 0.00000 0.00671 0.00988 D67 -0.12485 -0.05704 -0.13909 0.00000 -0.14395 -0.26880 D68 2.99437 -0.05390 -0.16284 0.00000 -0.16283 2.83155 D69 -1.28344 -0.00813 -0.07705 0.00000 -0.06895 -1.35239 D70 0.86163 -0.01183 -0.07305 0.00000 -0.06956 0.79207 D71 2.86728 -0.01020 -0.06955 0.00000 -0.06666 2.80062 D72 0.11714 0.04689 0.13140 0.00000 0.13753 0.25467 D73 2.26221 0.04320 0.13540 0.00000 0.13693 2.39914 D74 -2.01533 0.04482 0.13891 0.00000 0.13982 -1.87551 D75 3.11686 -0.00636 -0.02542 0.00000 -0.01871 3.09815 D76 -1.02126 -0.01005 -0.02142 0.00000 -0.01931 -1.04057 D77 0.98439 -0.00843 -0.01791 0.00000 -0.01642 0.96797 D78 0.01271 0.00945 0.01330 0.00000 0.01419 0.02690 D79 -2.15377 0.00509 -0.02667 0.00000 -0.02359 -2.17737 D80 2.12390 0.00742 -0.00651 0.00000 -0.00337 2.12053 D81 2.19514 0.00735 0.07093 0.00000 0.06918 2.26432 D82 0.02865 0.00299 0.03096 0.00000 0.03140 0.06005 D83 -1.97686 0.00532 0.05112 0.00000 0.05163 -1.92524 D84 -2.10592 0.00344 0.02505 0.00000 0.02387 -2.08205 D85 2.01078 -0.00092 -0.01492 0.00000 -0.01391 1.99687 D86 0.00527 0.00141 0.00524 0.00000 0.00632 0.01158 Item Value Threshold Converged? Maximum Force 0.195033 0.000450 NO RMS Force 0.034826 0.000300 NO Maximum Displacement 1.483403 0.001800 NO RMS Displacement 0.273428 0.001200 NO Predicted change in Energy=-3.500998D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058276 -1.616646 -0.343370 2 8 0 1.696049 -0.409960 -0.758255 3 6 0 0.806757 0.698242 -0.371918 4 6 0 -0.619911 0.109443 0.250489 5 6 0 -0.400716 -1.319568 0.172038 6 1 0 -1.441569 0.632028 0.303188 7 1 0 -1.111026 -2.094886 0.182438 8 8 0 1.171685 1.892064 -0.761607 9 8 0 1.535789 -2.725781 -0.651940 10 6 0 0.443927 0.110010 2.585297 11 6 0 -0.724443 0.814242 2.260975 12 6 0 -0.640716 -1.903674 2.092622 13 6 0 0.489816 -1.292593 2.483413 14 1 0 1.324640 0.610295 2.928204 15 1 0 -0.760747 1.870488 2.372782 16 1 0 -0.657826 -2.974313 2.049493 17 1 0 1.387399 -1.811690 2.749225 18 6 0 -2.308779 0.230622 2.148805 19 1 0 -2.934652 0.597116 1.341033 20 1 0 -2.895004 0.557435 3.021455 21 6 0 -2.189431 -1.307280 2.033619 22 1 0 -2.714071 -1.587879 1.142098 23 1 0 -2.730769 -1.786188 2.851063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426526 0.000000 3 C 2.328687 1.472484 0.000000 4 C 2.479589 2.578956 1.664169 0.000000 5 C 1.575614 2.467642 2.413594 1.447851 0.000000 6 H 3.424003 3.472326 2.348430 0.975189 2.215694 7 H 2.282775 3.406399 3.433187 2.259401 1.051555 8 O 3.535369 2.360992 1.307762 2.722479 3.695770 9 O 1.246361 2.323793 3.511956 3.674223 2.531092 10 C 3.454831 3.607980 3.036904 2.565752 2.929323 11 C 3.983706 4.058719 3.047976 2.133008 3.003598 12 C 2.983792 3.977330 3.865114 2.728833 2.021738 13 C 2.901527 3.569657 3.495253 2.860621 2.477142 14 H 3.966536 3.843025 3.341667 3.346982 3.781226 15 H 4.779794 4.586903 3.371144 2.761384 3.892216 16 H 3.242539 4.472146 4.636367 3.570351 2.515775 17 H 3.116169 3.789793 4.047029 3.736807 3.175127 18 C 4.578253 4.989990 4.034760 2.543731 3.154584 19 H 4.866357 5.183108 4.116135 2.604830 3.385418 20 H 5.628241 6.024934 5.023728 3.613170 4.226557 21 C 4.036507 4.867926 4.334268 2.765873 2.581693 22 H 4.054386 4.944492 4.462604 2.839257 2.522820 23 H 4.958832 5.875194 5.392040 3.848653 3.581069 6 7 8 9 10 6 H 0.000000 7 H 2.749527 0.000000 8 O 3.090401 4.690178 0.000000 9 O 4.588225 2.846023 4.633476 0.000000 10 C 3.005930 3.612918 3.860974 4.439997 0.000000 11 C 2.092940 3.596218 3.727332 5.111309 1.402218 12 C 3.205187 1.976501 5.083213 3.598007 2.339680 13 C 3.491102 2.915623 4.597515 3.602572 1.407047 14 H 3.813540 4.559572 3.909096 4.898103 1.069358 15 H 2.506096 4.543621 3.682276 5.962274 2.143754 16 H 4.082833 2.112977 5.910247 3.488761 3.318734 17 H 4.467427 3.593149 5.107864 3.524983 2.147077 18 C 2.078336 3.272491 4.831617 5.600464 2.789706 19 H 1.818691 3.451786 4.791658 5.915947 3.633216 20 H 3.083344 4.275207 5.712333 6.626104 3.396893 21 C 2.704552 2.282575 5.417213 4.806416 3.040992 22 H 2.692772 1.935912 5.552766 4.751285 3.865049 23 H 3.741854 3.136944 6.466071 5.599766 3.707410 11 12 13 14 15 11 C 0.000000 12 C 2.724412 0.000000 13 C 2.441856 1.343221 0.000000 14 H 2.164609 3.298615 2.125030 0.000000 15 H 1.062767 3.786449 3.403120 2.499083 0.000000 16 H 3.795038 1.071644 2.081719 4.189477 4.856666 17 H 3.404964 2.133738 1.070407 2.429400 4.279564 18 C 1.692133 2.709393 3.203792 3.735418 2.266215 19 H 2.403843 3.475770 4.074680 4.545421 2.722470 20 H 2.314220 3.464333 3.894753 4.221005 2.588424 21 C 2.588191 1.660628 2.716781 4.101959 3.500625 22 H 3.313713 2.302613 3.485860 4.932883 4.158168 23 H 3.337032 2.226512 3.278868 4.711202 4.181031 16 17 18 19 20 16 H 0.000000 17 H 2.454437 0.000000 18 C 3.606538 4.265357 0.000000 19 H 4.294293 5.144460 1.085602 0.000000 20 H 4.292193 4.901615 1.100901 1.681358 0.000000 21 C 2.263861 3.682422 1.546820 2.159109 2.225042 22 H 2.640778 4.410783 2.117704 2.205093 2.857812 23 H 2.520168 4.119505 2.176870 2.828763 2.355541 21 22 23 21 C 0.000000 22 H 1.071818 0.000000 23 H 1.091153 1.720514 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 -1.625536 1.075953 -0.170707 2 8 0 -2.360647 -0.120155 0.082105 3 6 0 -1.452008 -1.246170 -0.191163 4 6 0 -0.009396 -0.692832 -0.809340 5 6 0 -0.229734 0.738123 -0.818909 6 1 0 0.610642 -1.251358 -1.313914 7 1 0 0.272542 1.476641 -1.373956 8 8 0 -1.977098 -2.441448 -0.114804 9 8 0 -2.188878 2.187143 -0.134422 10 6 0 0.897908 -0.502738 1.583095 11 6 0 1.495980 -1.281805 0.582305 12 6 0 1.298058 1.422208 0.314803 13 6 0 0.783232 0.891936 1.436412 14 1 0 0.524319 -0.937725 2.485726 15 1 0 1.608463 -2.330091 0.716161 16 1 0 1.271840 2.486266 0.190248 17 1 0 0.335749 1.469574 2.218630 18 6 0 2.528445 -0.784866 -0.662839 19 1 0 2.398816 -1.228975 -1.644925 20 1 0 3.563058 -1.088076 -0.440080 21 6 0 2.351605 0.747549 -0.777240 22 1 0 2.086589 0.948659 -1.796119 23 1 0 3.309648 1.246617 -0.623295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1949108 0.7863638 0.5999855 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 795.5778091138 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= 3.77D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991952 0.034807 -0.076107 0.095014 Ang= 14.55 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) = -605.446306227 A.U. after 18 cycles NFock= 18 Conv=0.55D-08 -V/T= 2.0045 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 -0.002844396 -0.054942341 -0.053486422 2 8 -0.062407358 0.005722199 0.055412770 3 6 0.015503471 0.102686851 -0.068022122 4 6 0.160985766 -0.074428808 -0.050673472 5 6 0.030950683 0.054630751 0.002248406 6 1 -0.066662492 0.047618477 -0.030164168 7 1 -0.003368288 -0.004982639 -0.032623911 8 8 -0.049425798 -0.140852697 0.060422349 9 8 -0.030725330 0.079125822 0.035899287 10 6 -0.023380685 -0.021071289 0.025586397 11 6 -0.030554525 -0.027067320 -0.014775397 12 6 -0.058948629 -0.013959623 -0.027623061 13 6 0.006631935 0.056462533 0.048920185 14 1 -0.001062357 0.009610651 -0.005134891 15 1 0.009574088 0.010412595 -0.007614926 16 1 0.000375737 -0.003436372 -0.001605298 17 1 -0.001616874 -0.004732587 -0.005223707 18 6 0.038357959 -0.002675501 0.042606185 19 1 0.019021184 0.009681950 -0.006273434 20 1 0.016971708 -0.008923156 0.001651620 21 6 0.019064758 -0.007492000 0.038640472 22 1 0.007694943 -0.013508506 -0.007403437 23 1 0.005864499 0.002121011 -0.000763423 ------------------------------------------------------------------- Cartesian Forces: Max 0.160985766 RMS 0.043382021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160377697 RMS 0.021943859 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.01042 0.01134 0.01292 0.01386 Eigenvalues --- 0.01960 0.02153 0.02667 0.02675 0.03299 Eigenvalues --- 0.03452 0.03581 0.03771 0.03853 0.04180 Eigenvalues --- 0.04614 0.04887 0.05037 0.05239 0.06835 Eigenvalues --- 0.07079 0.07463 0.07550 0.07935 0.08004 Eigenvalues --- 0.08813 0.08964 0.11333 0.13508 0.14341 Eigenvalues --- 0.15583 0.15959 0.15992 0.16280 0.20447 Eigenvalues --- 0.20640 0.21446 0.24054 0.24352 0.24532 Eigenvalues --- 0.26362 0.28298 0.30606 0.31140 0.31869 Eigenvalues --- 0.34704 0.35321 0.35324 0.35325 0.35543 Eigenvalues --- 0.36687 0.36694 0.36875 0.36877 0.37873 Eigenvalues --- 0.41747 0.42207 0.45711 0.52253 0.54635 Eigenvalues --- 0.60931 1.06839 1.12222 RFO step: Lambda=-1.39753821D-01 EMin= 5.31473062D-03 Quartic linear search produced a step of -0.20691. Iteration 1 RMS(Cart)= 0.10901012 RMS(Int)= 0.00609114 Iteration 2 RMS(Cart)= 0.00800860 RMS(Int)= 0.00169883 Iteration 3 RMS(Cart)= 0.00004178 RMS(Int)= 0.00169854 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00169854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69574 -0.03458 -0.00839 -0.05485 -0.06427 2.63148 R2 2.97748 -0.05569 -0.01618 -0.11380 -0.13070 2.84678 R3 2.35528 -0.09107 -0.01239 -0.07306 -0.08545 2.26983 R4 2.78259 -0.05094 -0.01718 -0.08801 -0.10522 2.67737 R5 3.14482 -0.07569 -0.03338 -0.17001 -0.20234 2.94249 R6 2.47131 -0.16038 -0.02499 -0.13285 -0.15784 2.31347 R7 2.73604 -0.04351 -0.03026 -0.05569 -0.08861 2.64744 R8 1.84284 0.08006 0.01843 0.13483 0.15326 1.99610 R9 4.03080 0.04054 -0.11052 0.09353 -0.01974 4.01106 R10 1.98715 0.00563 0.00275 0.00845 0.01120 1.99835 R11 3.82053 0.04021 -0.09340 0.09963 0.00665 3.82719 R12 2.64981 -0.02729 -0.01614 -0.03221 -0.04853 2.60128 R13 2.65893 -0.02934 0.01627 -0.07554 -0.05831 2.60063 R14 2.02079 0.00197 0.00071 0.00314 0.00385 2.02464 R15 2.00834 0.00922 0.00237 0.01712 0.01950 2.02784 R16 3.19767 -0.05769 -0.03523 -0.12306 -0.15678 3.04088 R17 2.53832 0.03002 -0.00355 0.05089 0.04849 2.58681 R18 2.02511 0.00349 0.00055 0.00627 0.00683 2.03194 R19 3.13813 -0.05332 -0.02945 -0.10569 -0.13479 3.00335 R20 2.02278 -0.00036 0.00050 -0.00102 -0.00053 2.02225 R21 2.05149 -0.00303 0.00000 -0.00961 -0.00960 2.04189 R22 2.08040 -0.01038 -0.00314 -0.01932 -0.02246 2.05794 R23 2.92307 -0.00302 0.00500 -0.01033 -0.00272 2.92034 R24 2.02544 0.00593 0.00283 0.00991 0.01274 2.03819 R25 2.06198 -0.00441 -0.00114 -0.00832 -0.00946 2.05253 A1 1.92798 -0.01404 -0.00802 -0.03010 -0.04111 1.88687 A2 2.10536 0.00930 0.00630 0.02675 0.03234 2.13770 A3 2.21873 0.00748 0.00676 0.02393 0.03022 2.24896 A4 1.86534 0.01843 0.00532 0.05178 0.05566 1.92100 A5 1.92794 -0.01624 -0.00685 -0.04518 -0.05184 1.87610 A6 2.02676 0.02026 0.01372 0.06090 0.07343 2.10019 A7 2.30994 -0.00259 -0.00391 -0.00290 -0.00839 2.30155 A8 1.77129 0.01780 0.01179 0.05319 0.06295 1.83424 A9 2.15667 -0.01207 0.00012 -0.04608 -0.04053 2.11614 A10 1.85212 -0.01381 -0.08183 -0.04902 -0.13056 1.72156 A11 2.29081 -0.00740 -0.00146 -0.01733 -0.01761 2.27319 A12 1.96559 -0.00775 0.02521 -0.04176 -0.01762 1.94797 A13 1.29813 0.01808 0.01138 0.08851 0.09961 1.39775 A14 1.92198 -0.00470 -0.00068 -0.02017 -0.01756 1.90442 A15 2.08255 -0.00355 0.00492 -0.01784 -0.01075 2.07180 A16 1.94572 -0.00752 -0.05706 -0.04297 -0.10041 1.84531 A17 2.24582 0.00586 0.00106 0.02349 0.02056 2.26638 A18 1.78821 0.00701 0.01288 0.02883 0.03853 1.82674 A19 1.26338 0.00951 0.01408 0.06597 0.08028 1.34366 A20 2.10722 0.00043 0.00143 -0.00825 -0.00807 2.09915 A21 2.12404 -0.00965 -0.00190 -0.02316 -0.02471 2.09932 A22 2.05186 0.00928 0.00047 0.03179 0.03262 2.08448 A23 1.58202 0.00604 -0.01278 0.01532 0.00517 1.58720 A24 2.01444 -0.00846 0.01463 -0.04549 -0.03328 1.98116 A25 1.43986 0.01020 -0.03253 0.09129 0.05912 1.49898 A26 2.09818 -0.00400 0.00203 -0.02196 -0.01979 2.07839 A27 2.24243 -0.00676 -0.00825 -0.03313 -0.04127 2.20115 A28 1.89418 0.00732 0.01388 0.03145 0.04666 1.94084 A29 1.61584 -0.00484 -0.01849 -0.00986 -0.02522 1.59062 A30 1.82586 0.00111 0.01875 -0.00322 0.01310 1.83896 A31 1.54399 0.01157 -0.02603 0.07677 0.05178 1.59577 A32 2.07106 0.00607 0.00424 0.00937 0.01336 2.08442 A33 2.25478 -0.01099 -0.00982 -0.03634 -0.04534 2.20945 A34 1.92035 0.00230 0.01145 0.00703 0.01860 1.93895 A35 2.03434 0.00377 0.00995 0.01765 0.02737 2.06170 A36 2.08609 0.00435 -0.00352 0.00994 0.00578 2.09187 A37 2.16204 -0.00782 -0.00632 -0.02563 -0.03256 2.12948 A38 2.06313 -0.01996 -0.01903 -0.07569 -0.09435 1.96877 A39 1.92159 -0.00671 -0.00387 -0.00959 -0.01477 1.90682 A40 1.85002 0.01944 0.01781 0.04356 0.06208 1.91210 A41 1.75442 0.01161 0.01114 0.04033 0.05092 1.80534 A42 1.90151 -0.00280 0.00060 -0.00138 -0.00031 1.90121 A43 1.97715 -0.00325 -0.00819 -0.00008 -0.00844 1.96871 A44 2.01128 -0.01294 -0.00045 -0.03137 -0.03273 1.97856 A45 1.97363 -0.00727 -0.00932 -0.03172 -0.04101 1.93263 A46 1.85296 0.00304 0.00403 0.00668 0.01187 1.86484 A47 1.85924 0.01031 0.00599 0.02874 0.03464 1.89388 A48 1.92017 0.00829 -0.00174 0.02651 0.02406 1.94423 A49 1.83941 -0.00017 0.00158 0.00518 0.00595 1.84535 D1 0.13427 -0.00856 -0.01332 -0.06660 -0.08118 0.05308 D2 3.02864 0.00296 0.01415 0.01632 0.02924 3.05788 D3 -0.13486 0.00835 0.01422 0.05652 0.06998 -0.06487 D4 2.75748 0.00045 0.04143 0.00654 0.04656 2.80404 D5 -2.10743 0.00682 0.02751 0.05757 0.08633 -2.02110 D6 -3.00918 -0.00411 -0.01534 -0.03282 -0.04901 -3.05820 D7 -0.11684 -0.01201 0.01187 -0.08280 -0.07244 -0.18928 D8 1.30143 -0.00563 -0.00205 -0.03177 -0.03267 1.26876 D9 -0.09119 0.00756 0.00837 0.05966 0.06749 -0.02370 D10 -3.05276 0.00124 -0.01065 -0.00077 -0.01424 -3.06700 D11 0.01001 -0.00393 -0.00015 -0.02888 -0.02694 -0.01693 D12 -2.79054 0.00086 -0.03735 -0.00303 -0.03879 -2.82933 D13 2.06701 -0.01008 0.00378 -0.07085 -0.07218 1.99483 D14 2.93233 0.00655 0.02419 0.05235 0.07834 3.01068 D15 0.13178 0.01134 -0.01301 0.07821 0.06649 0.19827 D16 -1.29386 0.00040 0.02812 0.01038 0.03310 -1.26075 D17 0.06890 -0.00120 -0.00748 -0.01176 -0.02094 0.04796 D18 -2.79359 0.00961 -0.03828 0.05277 0.01273 -2.78086 D19 2.14073 -0.00825 -0.06660 -0.05508 -0.12433 2.01640 D20 2.83073 -0.00719 0.03432 -0.04697 -0.01169 2.81904 D21 -0.03176 0.00362 0.00352 0.01756 0.02198 -0.00978 D22 -1.38062 -0.01424 -0.02480 -0.09029 -0.11508 -1.49570 D23 -1.90426 0.00823 0.07285 0.03277 0.10370 -1.80056 D24 1.51644 0.01904 0.04205 0.09730 0.13737 1.65380 D25 0.16758 0.00118 0.01374 -0.01055 0.00031 0.16789 D26 -1.07945 -0.00424 0.01897 0.00831 0.02121 -1.05824 D27 1.08885 -0.00820 0.01832 -0.02351 -0.00907 1.07978 D28 2.95627 0.00450 0.01750 0.05265 0.06700 3.02327 D29 0.84357 0.00554 -0.00597 0.02471 0.01962 0.86319 D30 3.01188 0.00158 -0.00662 -0.00711 -0.01067 3.00121 D31 -1.40389 0.01428 -0.00744 0.06905 0.06540 -1.33849 D32 3.08980 0.00331 -0.00072 0.03439 0.03373 3.12353 D33 -1.02508 -0.00065 -0.00138 0.00256 0.00345 -1.02163 D34 0.84234 0.01205 -0.00220 0.07873 0.07952 0.92186 D35 0.84801 0.00454 -0.01397 0.00033 -0.01189 0.83612 D36 -1.25559 -0.00050 -0.01528 -0.00564 -0.02021 -1.27580 D37 3.10236 -0.00605 -0.01997 -0.03328 -0.05580 3.04656 D38 -1.20702 0.00952 0.00445 0.02733 0.03298 -1.17404 D39 2.97256 0.00449 0.00315 0.02136 0.02467 2.99723 D40 1.04732 -0.00107 -0.00154 -0.00628 -0.01092 1.03640 D41 2.86021 0.00464 0.00390 0.00685 0.01017 2.87038 D42 0.75661 -0.00040 0.00259 0.00088 0.00185 0.75846 D43 -1.16863 -0.00595 -0.00210 -0.02676 -0.03373 -1.20236 D44 -1.08018 -0.00473 0.01295 -0.03455 -0.02217 -1.10235 D45 3.10481 0.00281 0.00325 0.01779 0.02083 3.12564 D46 0.33209 0.01399 -0.03705 0.09869 0.05942 0.39151 D47 2.07440 -0.01014 0.01232 -0.07104 -0.05846 2.01595 D48 -0.02380 -0.00260 0.00262 -0.01870 -0.01546 -0.03926 D49 -2.79652 0.00858 -0.03768 0.06220 0.02314 -2.77338 D50 -0.02427 0.00153 0.00251 0.01355 0.01564 -0.00863 D51 -3.12651 -0.00645 -0.00117 -0.03903 -0.04091 3.11576 D52 3.10486 0.00658 0.00311 0.04819 0.05121 -3.12712 D53 0.00262 -0.00139 -0.00057 -0.00439 -0.00535 -0.00273 D54 -0.96176 0.00190 -0.00843 0.00778 -0.00190 -0.96365 D55 -2.96260 0.00476 -0.00826 0.01144 0.00144 -2.96116 D56 1.17606 0.00050 -0.00709 -0.00998 -0.01878 1.15728 D57 -2.44221 -0.01556 0.03207 -0.09276 -0.06009 -2.50231 D58 1.84013 -0.01270 0.03224 -0.08910 -0.05676 1.78337 D59 -0.30440 -0.01696 0.03341 -0.11052 -0.07697 -0.38137 D60 1.03421 -0.00383 -0.00376 -0.01183 -0.01434 1.01987 D61 -0.96664 -0.00097 -0.00359 -0.00817 -0.01100 -0.97764 D62 -3.11116 -0.00523 -0.00242 -0.02959 -0.03122 3.14081 D63 1.30412 -0.00527 -0.01697 -0.02070 -0.03618 1.26794 D64 -1.87871 0.00341 -0.01307 0.03536 0.02266 -1.85606 D65 -3.09047 -0.00545 -0.00529 -0.02814 -0.03304 -3.12351 D66 0.00988 0.00322 -0.00139 0.02792 0.02580 0.03568 D67 -0.26880 -0.01575 0.02979 -0.11008 -0.07989 -0.34870 D68 2.83155 -0.00707 0.03369 -0.05402 -0.02105 2.81049 D69 -1.35239 0.00807 0.01427 0.03466 0.04767 -1.30472 D70 0.79207 0.00563 0.01439 0.02208 0.03650 0.82857 D71 2.80062 0.00349 0.01379 0.01590 0.02945 2.83006 D72 0.25467 0.01122 -0.02846 0.08440 0.05466 0.30934 D73 2.39914 0.00878 -0.02833 0.07182 0.04349 2.44262 D74 -1.87551 0.00665 -0.02893 0.06563 0.03644 -1.83907 D75 3.09815 0.00244 0.00387 0.00919 0.01142 3.10957 D76 -1.04057 0.00000 0.00400 -0.00339 0.00024 -1.04033 D77 0.96797 -0.00213 0.00340 -0.00958 -0.00681 0.96116 D78 0.02690 0.00200 -0.00294 0.01804 0.01437 0.04127 D79 -2.17737 0.01253 0.00488 0.05913 0.06395 -2.11342 D80 2.12053 0.00325 0.00070 0.02504 0.02478 2.14531 D81 2.26432 -0.01152 -0.01431 -0.04733 -0.06194 2.20238 D82 0.06005 -0.00099 -0.00650 -0.00625 -0.01236 0.04769 D83 -1.92524 -0.01027 -0.01068 -0.04034 -0.05153 -1.97677 D84 -2.08205 -0.00085 -0.00494 0.00068 -0.00475 -2.08680 D85 1.99687 0.00968 0.00288 0.04176 0.04482 2.04169 D86 0.01158 0.00041 -0.00131 0.00767 0.00565 0.01723 Item Value Threshold Converged? Maximum Force 0.160378 0.000450 NO RMS Force 0.021944 0.000300 NO Maximum Displacement 0.547310 0.001800 NO RMS Displacement 0.108243 0.001200 NO Predicted change in Energy=-9.763365D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998963 -1.599062 -0.226065 2 8 0 1.643801 -0.388917 -0.468631 3 6 0 0.753733 0.690002 -0.242711 4 6 0 -0.623088 0.084447 0.160053 5 6 0 -0.437944 -1.303545 0.116526 6 1 0 -1.509488 0.656622 0.108469 7 1 0 -1.150718 -2.079914 0.030090 8 8 0 1.103873 1.839621 -0.476238 9 8 0 1.521883 -2.660920 -0.430407 10 6 0 0.434092 0.110629 2.479023 11 6 0 -0.713705 0.798778 2.156745 12 6 0 -0.682277 -1.913712 2.032165 13 6 0 0.460469 -1.263756 2.413632 14 1 0 1.320669 0.641329 2.762258 15 1 0 -0.717528 1.869447 2.228619 16 1 0 -0.690028 -2.988119 1.990159 17 1 0 1.363224 -1.790755 2.642719 18 6 0 -2.210672 0.208787 2.177145 19 1 0 -2.824258 0.595790 1.376356 20 1 0 -2.720287 0.553494 3.075715 21 6 0 -2.160838 -1.332122 2.070781 22 1 0 -2.712432 -1.632879 1.194091 23 1 0 -2.662769 -1.803718 2.910652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392517 0.000000 3 C 2.302222 1.416802 0.000000 4 C 2.369460 2.399605 1.557097 0.000000 5 C 1.506453 2.347897 2.350186 1.400963 0.000000 6 H 3.390036 3.371859 2.290548 1.056290 2.233949 7 H 2.217648 3.304169 3.372505 2.231534 1.057481 8 O 3.449367 2.293025 1.224238 2.543205 3.550783 9 O 1.201143 2.275592 3.442958 3.533636 2.445920 10 C 3.249557 3.225152 2.801014 2.548713 2.888205 11 C 3.789545 3.723044 2.814710 2.122559 2.942499 12 C 2.832874 3.740270 3.743863 2.738785 2.025259 13 C 2.714850 3.236211 3.310488 2.840839 2.466866 14 H 3.748723 3.406533 3.058370 3.295418 3.724937 15 H 4.582834 4.236891 3.108564 2.733881 3.821908 16 H 3.113490 4.271798 4.538582 3.576930 2.532160 17 H 2.898164 3.424087 3.853743 3.691267 3.140578 18 C 4.398351 4.713210 3.856808 2.569930 3.110605 19 H 4.690644 4.933272 3.928393 2.566322 3.299869 20 H 5.419232 5.700509 4.806184 3.622062 4.173067 21 C 3.915495 4.670496 4.235086 2.832353 2.605435 22 H 3.973970 4.825853 4.412989 2.895479 2.538287 23 H 4.825885 5.654004 5.275871 3.910404 3.606544 6 7 8 9 10 6 H 0.000000 7 H 2.761067 0.000000 8 O 2.927630 4.549979 0.000000 9 O 4.526111 2.773521 4.520144 0.000000 10 C 3.113701 3.647928 3.488780 4.162877 0.000000 11 C 2.202025 3.605623 3.364452 4.864228 1.376536 12 C 3.315343 2.062854 4.854887 3.388347 2.354553 13 C 3.589200 2.990537 4.289087 3.341740 1.376192 14 H 3.879770 4.580138 3.459879 4.597656 1.071393 15 H 2.567719 4.540775 3.261079 5.710482 2.117162 16 H 4.182871 2.208832 5.710365 3.295261 3.332398 17 H 4.545828 3.637218 4.793202 3.197883 2.122579 18 C 2.229716 3.312326 4.548216 5.382054 2.663746 19 H 1.827527 3.431116 4.517679 5.723590 3.473917 20 H 3.206434 4.321368 5.375379 6.373488 3.240723 21 C 2.868803 2.396655 5.215898 4.645866 2.996975 22 H 2.804900 1.998421 5.423323 4.650299 3.819880 23 H 3.903275 3.264999 6.239594 5.422986 3.666276 11 12 13 14 15 11 C 0.000000 12 C 2.715532 0.000000 13 C 2.387200 1.368878 0.000000 14 H 2.128407 3.327622 2.119159 0.000000 15 H 1.073085 3.788420 3.352442 2.438707 0.000000 16 H 3.790634 1.075256 2.115751 4.220419 4.863494 17 H 3.354920 2.138217 1.070129 2.435392 4.230613 18 C 1.609167 2.619544 3.059298 3.605527 2.233813 19 H 2.259346 3.363891 3.914496 4.370723 2.605161 20 H 2.220596 3.365945 3.722628 4.054048 2.541722 21 C 2.577271 1.589302 2.644517 4.061225 3.515410 22 H 3.291591 2.214219 3.419186 4.888464 4.161271 23 H 3.337696 2.169375 3.208302 4.676329 4.212039 16 17 18 19 20 16 H 0.000000 17 H 2.464825 0.000000 18 C 3.545072 4.121609 0.000000 19 H 4.216171 4.983400 1.080519 0.000000 20 H 4.224146 4.728431 1.089018 1.703063 0.000000 21 C 2.216328 3.599510 1.545380 2.153880 2.208716 22 H 2.561351 4.328328 2.147066 2.238904 2.884579 23 H 2.478270 4.034920 2.189201 2.852679 2.363683 21 22 23 21 C 0.000000 22 H 1.078562 0.000000 23 H 1.086149 1.725756 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 -1.534986 1.068715 -0.203612 2 8 0 -2.172633 -0.124748 0.125258 3 6 0 -1.363860 -1.226720 -0.247397 4 6 0 -0.078669 -0.658411 -0.918114 5 6 0 -0.245564 0.732524 -0.906298 6 1 0 0.539007 -1.266506 -1.521808 7 1 0 0.219601 1.475915 -1.497279 8 8 0 -1.778629 -2.370887 -0.114710 9 8 0 -2.059019 2.140248 -0.062368 10 6 0 0.714263 -0.541799 1.501307 11 6 0 1.341004 -1.287725 0.528866 12 6 0 1.231149 1.415874 0.299532 13 6 0 0.649376 0.828391 1.390509 14 1 0 0.254314 -1.024542 2.339930 15 1 0 1.393426 -2.353556 0.641862 16 1 0 1.207468 2.486291 0.200425 17 1 0 0.139930 1.399789 2.138268 18 6 0 2.455618 -0.756373 -0.502985 19 1 0 2.364979 -1.201718 -1.483278 20 1 0 3.439452 -1.081105 -0.167457 21 6 0 2.345577 0.779179 -0.637779 22 1 0 2.157326 1.019513 -1.672234 23 1 0 3.283292 1.267076 -0.388042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473319 0.8788083 0.6553162 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.5526217940 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= 3.37D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.008291 0.012539 -0.000568 Ang= -1.72 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) = -605.554913427 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009934781 -0.011149613 -0.029492154 2 8 -0.020111007 0.005391293 0.024078683 3 6 -0.007679251 0.036481261 -0.031913794 4 6 0.048127930 0.009213756 -0.021339002 5 6 0.005647717 0.012223980 0.011071625 6 1 0.002129775 -0.000309267 -0.024029345 7 1 -0.003158541 0.000477992 -0.025065074 8 8 -0.019239739 -0.055200727 0.019746923 9 8 -0.004098426 0.015513964 0.011492261 10 6 -0.001426044 -0.008017899 0.033621526 11 6 -0.036166154 -0.011995818 -0.015991348 12 6 -0.027866709 -0.002752497 -0.018712440 13 6 0.000280873 0.015125505 0.041915938 14 1 0.000178144 0.003601541 -0.004999131 15 1 0.005473361 0.002136961 -0.009527087 16 1 0.004388427 -0.000222894 -0.002321616 17 1 -0.000659660 -0.004142532 -0.004056799 18 6 0.026334676 0.001511646 0.022590778 19 1 0.007308224 0.006485550 -0.001516611 20 1 0.008066790 -0.006022405 0.003925958 21 6 0.016507211 -0.004828946 0.020273076 22 1 0.003567744 -0.006576383 -0.001720504 23 1 0.002329440 0.003055532 0.001968134 ------------------------------------------------------------------- Cartesian Forces: Max 0.055200727 RMS 0.017669959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061105680 RMS 0.009640488 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 DE= -1.09D-01 DEPred=-9.76D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-01 DXNew= 8.4853D-01 2.1127D+00 Trust test= 1.11D+00 RLast= 7.04D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.01006 0.01054 0.01282 0.01362 Eigenvalues --- 0.01998 0.02124 0.02648 0.02704 0.03349 Eigenvalues --- 0.03671 0.03727 0.03871 0.03969 0.04315 Eigenvalues --- 0.04570 0.04930 0.05115 0.05252 0.06930 Eigenvalues --- 0.07110 0.07524 0.07994 0.08036 0.08277 Eigenvalues --- 0.08583 0.09640 0.11259 0.12891 0.13575 Eigenvalues --- 0.15395 0.15595 0.15978 0.16014 0.20484 Eigenvalues --- 0.20561 0.20856 0.23337 0.24687 0.24755 Eigenvalues --- 0.26204 0.27177 0.28464 0.31089 0.31664 Eigenvalues --- 0.35098 0.35324 0.35325 0.35332 0.36196 Eigenvalues --- 0.36687 0.36698 0.36876 0.36888 0.37907 Eigenvalues --- 0.41584 0.43098 0.45815 0.52152 0.54956 Eigenvalues --- 0.61111 0.98740 1.12954 RFO step: Lambda=-3.43086203D-02 EMin= 5.32004983D-03 Quartic linear search produced a step of 0.59437. Iteration 1 RMS(Cart)= 0.08138601 RMS(Int)= 0.00492545 Iteration 2 RMS(Cart)= 0.00467051 RMS(Int)= 0.00237761 Iteration 3 RMS(Cart)= 0.00002443 RMS(Int)= 0.00237754 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00237754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00779 -0.03820 0.01563 -0.02392 2.60755 R2 2.84678 -0.01907 -0.07768 0.01105 -0.06696 2.77982 R3 2.26983 -0.01745 -0.05079 0.02068 -0.03010 2.23973 R4 2.67737 -0.01641 -0.06254 0.00653 -0.05620 2.62117 R5 2.94249 -0.03942 -0.12026 -0.04698 -0.16640 2.77608 R6 2.31347 -0.06111 -0.09381 -0.00188 -0.09570 2.21778 R7 2.64744 -0.00762 -0.05266 0.01501 -0.03801 2.60943 R8 1.99610 -0.00078 0.09109 -0.10230 -0.01121 1.98489 R9 4.01106 0.03009 -0.01174 0.05494 0.04079 4.05185 R10 1.99835 0.00383 0.00666 0.00813 0.01479 2.01314 R11 3.82719 0.03224 0.00396 0.07340 0.07877 3.90596 R12 2.60128 0.00381 -0.02885 0.03034 0.00120 2.60248 R13 2.60063 -0.00779 -0.03466 0.03499 0.00020 2.60083 R14 2.02464 0.00061 0.00229 0.00002 0.00230 2.02694 R15 2.02784 0.00147 0.01159 -0.00696 0.00462 2.03246 R16 3.04088 -0.03539 -0.09319 -0.06838 -0.16053 2.88035 R17 2.58681 0.01194 0.02882 -0.00448 0.02450 2.61131 R18 2.03194 0.00028 0.00406 -0.00361 0.00045 2.03238 R19 3.00335 -0.02786 -0.08011 -0.04656 -0.12649 2.87685 R20 2.02225 0.00062 -0.00031 0.00317 0.00286 2.02511 R21 2.04189 -0.00070 -0.00571 0.00424 -0.00147 2.04042 R22 2.05794 -0.00244 -0.01335 0.00466 -0.00869 2.04925 R23 2.92034 -0.00105 -0.00162 0.00131 0.00139 2.92173 R24 2.03819 0.00141 0.00757 -0.00167 0.00590 2.04409 R25 2.05253 -0.00088 -0.00562 0.00271 -0.00291 2.04961 A1 1.88687 -0.00840 -0.02444 -0.00254 -0.03408 1.85279 A2 2.13770 0.00275 0.01922 -0.00457 0.01055 2.14825 A3 2.24896 0.00671 0.01796 0.01935 0.03309 2.28205 A4 1.92100 0.00743 0.03308 -0.00379 0.02627 1.94727 A5 1.87610 -0.00435 -0.03081 0.00820 -0.02651 1.84959 A6 2.10019 0.00689 0.04364 -0.00106 0.03836 2.13855 A7 2.30155 -0.00183 -0.00499 0.00172 -0.00724 2.29431 A8 1.83424 0.00860 0.03742 0.01420 0.05042 1.88466 A9 2.11614 -0.00533 -0.02409 -0.00796 -0.02905 2.08709 A10 1.72156 -0.00276 -0.07760 0.01232 -0.06401 1.65755 A11 2.27319 -0.00489 -0.01047 -0.02327 -0.03520 2.23800 A12 1.94797 -0.00809 -0.01047 -0.02487 -0.03615 1.91182 A13 1.39775 0.01216 0.05921 0.05190 0.11194 1.50968 A14 1.90442 -0.00286 -0.01043 -0.01161 -0.02034 1.88408 A15 2.07180 0.00000 -0.00639 0.01494 0.01060 2.08240 A16 1.84531 -0.00414 -0.05968 -0.00752 -0.06591 1.77940 A17 2.26638 0.00027 0.01222 -0.02479 -0.02106 2.24532 A18 1.82674 0.00423 0.02290 0.02424 0.04309 1.86983 A19 1.34366 0.00776 0.04772 0.04853 0.09801 1.44167 A20 2.09915 -0.00132 -0.00480 0.00457 -0.00447 2.09468 A21 2.09932 -0.00299 -0.01469 -0.00464 -0.01925 2.08007 A22 2.08448 0.00420 0.01939 -0.00136 0.01806 2.10254 A23 1.58720 0.00870 0.00308 0.07998 0.08870 1.67589 A24 1.98116 -0.00894 -0.01978 -0.05368 -0.07531 1.90585 A25 1.49898 0.00676 0.03514 0.00677 0.04550 1.54448 A26 2.07839 -0.00199 -0.01176 0.00573 -0.00576 2.07263 A27 2.20115 -0.00701 -0.02453 -0.04967 -0.08023 2.12092 A28 1.94084 0.00557 0.02773 0.02337 0.05255 1.99339 A29 1.59062 0.00576 -0.01499 0.08536 0.07411 1.66474 A30 1.83896 -0.00151 0.00779 -0.01759 -0.01198 1.82698 A31 1.59577 0.00315 0.03077 -0.01608 0.01811 1.61388 A32 2.08442 -0.00034 0.00794 -0.01394 -0.00694 2.07749 A33 2.20945 -0.00675 -0.02695 -0.04043 -0.07219 2.13726 A34 1.93895 0.00414 0.01105 0.03276 0.04340 1.98235 A35 2.06170 -0.00016 0.01627 -0.00630 0.00544 2.06715 A36 2.09187 0.00469 0.00344 0.02232 0.02450 2.11637 A37 2.12948 -0.00464 -0.01935 -0.01719 -0.03710 2.09237 A38 1.96877 -0.00956 -0.05608 -0.01804 -0.07357 1.89520 A39 1.90682 -0.00277 -0.00878 -0.01188 -0.02114 1.88568 A40 1.91210 0.00877 0.03690 0.01389 0.04983 1.96193 A41 1.80534 0.00506 0.03027 0.01313 0.04171 1.84706 A42 1.90121 -0.00064 -0.00018 0.01054 0.01243 1.91363 A43 1.96871 -0.00155 -0.00502 -0.00866 -0.01283 1.95588 A44 1.97856 -0.00161 -0.01945 0.01614 -0.00603 1.97252 A45 1.93263 -0.00353 -0.02437 -0.01143 -0.03509 1.89754 A46 1.86484 0.00020 0.00706 -0.00167 0.00688 1.87172 A47 1.89388 0.00173 0.02059 -0.00543 0.01573 1.90962 A48 1.94423 0.00252 0.01430 -0.00658 0.00747 1.95170 A49 1.84535 0.00078 0.00353 0.00837 0.01098 1.85633 D1 0.05308 -0.00773 -0.04825 -0.09694 -0.14728 -0.09420 D2 3.05788 0.00021 0.01738 -0.00905 0.00259 3.06047 D3 -0.06487 0.00626 0.04160 0.06264 0.10274 0.03787 D4 2.80404 -0.00217 0.02767 -0.01213 0.01220 2.81624 D5 -2.02110 0.00469 0.05131 0.04364 0.09285 -1.92825 D6 -3.05820 -0.00181 -0.02913 -0.02997 -0.05999 -3.11818 D7 -0.18928 -0.01024 -0.04306 -0.10473 -0.15053 -0.33981 D8 1.26876 -0.00338 -0.01942 -0.04896 -0.06988 1.19888 D9 -0.02370 0.00664 0.04011 0.09342 0.13452 0.11081 D10 -3.06700 0.00032 -0.00846 0.01213 -0.00066 -3.06766 D11 -0.01693 -0.00295 -0.01601 -0.05233 -0.06624 -0.08317 D12 -2.82933 0.00202 -0.02306 -0.00287 -0.02547 -2.85480 D13 1.99483 -0.01015 -0.04290 -0.07037 -0.11612 1.87871 D14 3.01068 0.00503 0.04656 0.04180 0.08923 3.09991 D15 0.19827 0.01001 0.03952 0.09126 0.13001 0.32828 D16 -1.26075 -0.00216 0.01968 0.02377 0.03936 -1.22139 D17 0.04796 -0.00145 -0.01245 -0.00506 -0.02005 0.02790 D18 -2.78086 0.00837 0.00757 0.07207 0.07505 -2.70581 D19 2.01640 -0.00535 -0.07390 -0.00685 -0.08387 1.93254 D20 2.81904 -0.00676 -0.00695 -0.05553 -0.06138 2.75766 D21 -0.00978 0.00307 0.01306 0.02160 0.03373 0.02395 D22 -1.49570 -0.01066 -0.06840 -0.05732 -0.12519 -1.62089 D23 -1.80056 0.00068 0.06163 -0.01633 0.04419 -1.75637 D24 1.65380 0.01051 0.08165 0.06080 0.13929 1.79310 D25 0.16789 -0.00322 0.00018 -0.01812 -0.01962 0.14826 D26 -1.05824 -0.00404 0.01261 -0.04316 -0.03184 -1.09008 D27 1.07978 -0.00436 -0.00539 -0.01052 -0.01801 1.06178 D28 3.02327 0.00388 0.03982 0.01305 0.04856 3.07183 D29 0.86319 0.00178 0.01166 -0.02902 -0.01452 0.84867 D30 3.00121 0.00146 -0.00634 0.00362 -0.00068 3.00053 D31 -1.33849 0.00970 0.03887 0.02719 0.06588 -1.27261 D32 3.12353 0.00018 0.02005 -0.03748 -0.01461 3.10892 D33 -1.02163 -0.00014 0.00205 -0.00484 -0.00077 -1.02241 D34 0.92186 0.00810 0.04726 0.01872 0.06579 0.98764 D35 0.83612 0.00088 -0.00707 0.02507 0.01928 0.85539 D36 -1.27580 -0.00039 -0.01201 0.01469 0.00350 -1.27231 D37 3.04656 -0.00548 -0.03316 -0.01219 -0.04566 3.00090 D38 -1.17404 0.00400 0.01960 0.03073 0.05268 -1.12136 D39 2.99723 0.00272 0.01466 0.02035 0.03690 3.03413 D40 1.03640 -0.00236 -0.00649 -0.00653 -0.01226 1.02414 D41 2.87038 0.00291 0.00605 0.05125 0.05321 2.92359 D42 0.75846 0.00164 0.00110 0.04087 0.03743 0.79589 D43 -1.20236 -0.00344 -0.02005 0.01399 -0.01174 -1.21410 D44 -1.10235 -0.00243 -0.01318 0.02959 0.01886 -1.08349 D45 3.12564 0.00325 0.01238 0.04050 0.05320 -3.10435 D46 0.39151 0.01258 0.03532 0.09839 0.12946 0.52097 D47 2.01595 -0.00792 -0.03474 -0.04202 -0.07372 1.94223 D48 -0.03926 -0.00225 -0.00919 -0.03110 -0.03937 -0.07863 D49 -2.77338 0.00708 0.01375 0.02678 0.03689 -2.73649 D50 -0.00863 0.00095 0.00930 0.00564 0.01436 0.00573 D51 3.11576 -0.00634 -0.02432 -0.07053 -0.09815 3.01761 D52 -3.12712 0.00650 0.03043 0.07668 0.10864 -3.01848 D53 -0.00273 -0.00080 -0.00318 0.00051 -0.00387 -0.00660 D54 -0.96365 0.00334 -0.00113 0.00503 0.00214 -0.96151 D55 -2.96116 0.00434 0.00086 0.00665 0.00400 -2.95716 D56 1.15728 0.00231 -0.01116 0.01619 0.00156 1.15884 D57 -2.50231 -0.01308 -0.03572 -0.10397 -0.13716 -2.63947 D58 1.78337 -0.01208 -0.03373 -0.10235 -0.13531 1.64806 D59 -0.38137 -0.01411 -0.04575 -0.09281 -0.13775 -0.51912 D60 1.01987 -0.00313 -0.00852 -0.04797 -0.05427 0.96560 D61 -0.97764 -0.00213 -0.00654 -0.04634 -0.05241 -1.03005 D62 3.14081 -0.00415 -0.01855 -0.03680 -0.05485 3.08595 D63 1.26794 -0.00564 -0.02151 -0.06697 -0.08836 1.17958 D64 -1.85606 0.00172 0.01347 0.01051 0.02192 -1.83414 D65 -3.12351 -0.00400 -0.01964 -0.03910 -0.05879 3.10089 D66 0.03568 0.00336 0.01533 0.03839 0.05149 0.08717 D67 -0.34870 -0.01349 -0.04749 -0.10827 -0.15395 -0.50264 D68 2.81049 -0.00613 -0.01251 -0.03078 -0.04366 2.76683 D69 -1.30472 0.00250 0.02834 0.01168 0.03911 -1.26560 D70 0.82857 0.00095 0.02169 0.00764 0.02966 0.85823 D71 2.83006 0.00020 0.01750 0.01082 0.02864 2.85870 D72 0.30934 0.01164 0.03249 0.10383 0.13499 0.44433 D73 2.44262 0.01009 0.02585 0.09979 0.12553 2.56816 D74 -1.83907 0.00934 0.02166 0.10297 0.12452 -1.71455 D75 3.10957 0.00223 0.00679 0.03257 0.03719 -3.13643 D76 -1.04033 0.00069 0.00014 0.02854 0.02773 -1.01260 D77 0.96116 -0.00006 -0.00405 0.03171 0.02671 0.98787 D78 0.04127 0.00179 0.00854 0.00137 0.00930 0.05057 D79 -2.11342 0.00616 0.03801 0.00901 0.04697 -2.06645 D80 2.14531 0.00276 0.01473 0.00583 0.01944 2.16474 D81 2.20238 -0.00482 -0.03681 -0.00513 -0.04202 2.16036 D82 0.04769 -0.00045 -0.00735 0.00252 -0.00435 0.04334 D83 -1.97677 -0.00385 -0.03063 -0.00067 -0.03188 -2.00865 D84 -2.08680 0.00010 -0.00283 0.01252 0.00959 -2.07721 D85 2.04169 0.00447 0.02664 0.02017 0.04726 2.08896 D86 0.01723 0.00107 0.00336 0.01698 0.01973 0.03697 Item Value Threshold Converged? Maximum Force 0.061106 0.000450 NO RMS Force 0.009640 0.000300 NO Maximum Displacement 0.392776 0.001800 NO RMS Displacement 0.082097 0.001200 NO Predicted change in Energy=-4.849996D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940593 -1.577794 -0.208979 2 8 0 1.578637 -0.357304 -0.294498 3 6 0 0.677037 0.694929 -0.232287 4 6 0 -0.629807 0.090815 0.059745 5 6 0 -0.476628 -1.281484 0.050983 6 1 0 -1.505836 0.648049 -0.099379 7 1 0 -1.209333 -2.031522 -0.137335 8 8 0 1.004224 1.814736 -0.359992 9 8 0 1.506659 -2.613051 -0.320964 10 6 0 0.401053 0.101942 2.519558 11 6 0 -0.709570 0.790571 2.084920 12 6 0 -0.699259 -1.931491 2.000389 13 6 0 0.415501 -1.273831 2.484425 14 1 0 1.285952 0.648607 2.781489 15 1 0 -0.685897 1.865836 2.088748 16 1 0 -0.683875 -3.004773 1.933225 17 1 0 1.305419 -1.826543 2.710187 18 6 0 -2.108757 0.195711 2.192898 19 1 0 -2.717628 0.601915 1.399098 20 1 0 -2.553365 0.548649 3.116869 21 6 0 -2.101451 -1.347851 2.104385 22 1 0 -2.672835 -1.661167 1.241021 23 1 0 -2.576157 -1.803423 2.966639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379858 0.000000 3 C 2.288072 1.387064 0.000000 4 C 2.307082 2.281124 1.469040 0.000000 5 C 1.471018 2.279819 2.305947 1.380849 0.000000 6 H 3.309291 3.250043 2.187418 1.050360 2.192025 7 H 2.198451 3.255838 3.316767 2.208847 1.065307 8 O 3.396486 2.247666 1.173597 2.412083 3.456646 9 O 1.185212 2.257050 3.411578 3.467033 2.417611 10 C 3.249235 3.084886 2.828507 2.667110 2.962778 11 C 3.687027 3.495016 2.702087 2.144144 2.912830 12 C 2.774080 3.596300 3.711753 2.803684 2.066944 13 C 2.760895 3.148860 3.365255 2.972205 2.591832 14 H 3.744200 3.249495 3.075023 3.374782 3.779895 15 H 4.447877 3.968668 2.935271 2.696423 3.755250 16 H 3.043715 4.134102 4.497701 3.618773 2.560374 17 H 2.952372 3.355807 3.925663 3.800816 3.247175 18 C 4.267654 4.482169 3.727115 2.597814 3.071442 19 H 4.551881 4.716594 3.767468 2.532604 3.222839 20 H 5.271695 5.434300 4.655507 3.640837 4.130604 21 C 3.828650 4.503206 4.165691 2.901042 2.619335 22 H 3.894395 4.704560 4.352409 2.939186 2.526594 23 H 4.743731 5.476183 5.201746 3.978246 3.630633 6 7 8 9 10 6 H 0.000000 7 H 2.696192 0.000000 8 O 2.780194 4.443323 0.000000 9 O 4.445109 2.783614 4.456374 0.000000 10 C 3.285314 3.768831 3.404305 4.081926 0.000000 11 C 2.329274 3.626623 3.156517 4.720656 1.377172 12 C 3.422516 2.200010 4.744204 3.274031 2.369614 13 C 3.749827 3.176131 4.239877 3.294593 1.376297 14 H 4.011668 4.682849 3.362757 4.506922 1.072613 15 H 2.634996 4.518720 2.975811 5.538452 2.116218 16 H 4.260306 2.347455 5.597874 3.167531 3.342534 17 H 4.681924 3.804520 4.772382 3.137988 2.138521 18 C 2.413018 3.346568 4.339256 5.223015 2.532714 19 H 1.927693 3.401554 4.291563 5.580253 3.351354 20 H 3.383999 4.365037 5.133029 6.188606 3.047116 21 C 3.032317 2.507706 5.071522 4.527859 2.921779 22 H 2.913938 2.044227 5.307157 4.562242 3.767226 23 H 4.068878 3.399248 6.080845 5.304075 3.562874 11 12 13 14 15 11 C 0.000000 12 C 2.723394 0.000000 13 C 2.384774 1.381846 0.000000 14 H 2.118365 3.347849 2.131127 0.000000 15 H 1.075532 3.798379 3.350694 2.418621 0.000000 16 H 3.798462 1.075492 2.123348 4.236385 4.873092 17 H 3.361610 2.129216 1.071640 2.476253 4.240895 18 C 1.524218 2.559049 2.935374 3.474997 2.196518 19 H 2.130315 3.294467 3.809574 4.235781 2.490190 20 H 2.126741 3.291707 3.540563 3.855234 2.505884 21 C 2.551580 1.522364 2.546557 3.989839 3.511669 22 H 3.252322 2.131834 3.351701 4.835297 4.135978 23 H 3.315174 2.114896 3.076201 4.578495 4.219862 16 17 18 19 20 16 H 0.000000 17 H 2.439095 0.000000 18 C 3.512951 4.001711 0.000000 19 H 4.174883 4.878654 1.079743 0.000000 20 H 4.186027 4.549411 1.084419 1.726430 0.000000 21 C 2.187284 3.493265 1.546115 2.163028 2.196830 22 H 2.498077 4.244090 2.161540 2.269039 2.901098 23 H 2.468182 3.890107 2.194009 2.874517 2.356975 21 22 23 21 C 0.000000 22 H 1.081686 0.000000 23 H 1.084607 1.734169 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 -1.490856 1.079559 -0.229280 2 8 0 -2.037709 -0.098384 0.236994 3 6 0 -1.363839 -1.204796 -0.258685 4 6 0 -0.203163 -0.677620 -0.988752 5 6 0 -0.291276 0.700413 -0.991611 6 1 0 0.310104 -1.297483 -1.663720 7 1 0 0.125573 1.392294 -1.686173 8 8 0 -1.712438 -2.304607 -0.043687 9 8 0 -1.956302 2.144861 0.001413 10 6 0 0.744623 -0.523987 1.499535 11 6 0 1.235245 -1.301200 0.473946 12 6 0 1.226849 1.410153 0.218274 13 6 0 0.738918 0.847283 1.382146 14 1 0 0.272519 -1.000130 2.336736 15 1 0 1.198091 -2.371555 0.572583 16 1 0 1.192027 2.478637 0.100746 17 1 0 0.261407 1.466169 2.115204 18 6 0 2.335808 -0.796584 -0.451994 19 1 0 2.221417 -1.273041 -1.414151 20 1 0 3.287094 -1.141715 -0.062247 21 6 0 2.302031 0.739412 -0.625339 22 1 0 2.127704 0.980096 -1.665400 23 1 0 3.249622 1.195977 -0.360779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546643 0.9291481 0.6897397 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 834.1554236601 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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.006008 -0.010494 0.008629 Ang= 1.70 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) = -605.597684678 A.U. after 16 cycles NFock= 16 Conv=0.43D-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 -0.004314281 0.006483283 -0.003746557 2 8 0.013244274 -0.000980356 0.000815256 3 6 -0.010564687 -0.027870974 0.000849738 4 6 0.004664359 0.013050609 0.002629954 5 6 -0.011842649 -0.016251244 0.011665089 6 1 -0.007458717 0.002437784 -0.012161805 7 1 0.000097308 0.004225673 -0.013962920 8 8 0.011675383 0.036797120 -0.006437239 9 8 0.008030072 -0.012361735 -0.001621045 10 6 0.007286635 -0.001731334 0.019340554 11 6 -0.009069338 -0.011489842 -0.011493357 12 6 -0.000039939 0.003305804 -0.013383494 13 6 -0.001999541 0.004317391 0.019326920 14 1 0.001230788 -0.001111005 -0.002896614 15 1 0.003228226 -0.000949566 -0.008315568 16 1 0.003831530 0.000590628 -0.003602991 17 1 0.000734599 0.001013268 -0.001903209 18 6 -0.001573436 0.004148977 0.007132124 19 1 -0.003621199 0.001459998 0.003217577 20 1 0.001149403 -0.004503005 0.003656376 21 6 -0.001810791 -0.002587263 0.005933101 22 1 -0.002500286 -0.002089959 0.002443484 23 1 -0.000377714 0.004095747 0.002514625 ------------------------------------------------------------------- Cartesian Forces: Max 0.036797120 RMS 0.009135017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039066061 RMS 0.004977635 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= -4.28D-02 DEPred=-4.85D-02 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 7.93D-01 DXNew= 1.4270D+00 2.3786D+00 Trust test= 8.82D-01 RLast= 7.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.01006 0.01044 0.01265 0.01433 Eigenvalues --- 0.01964 0.02103 0.02650 0.02766 0.03396 Eigenvalues --- 0.03768 0.03871 0.03991 0.04080 0.04372 Eigenvalues --- 0.04442 0.04929 0.05212 0.05244 0.06891 Eigenvalues --- 0.07041 0.07440 0.08117 0.08395 0.08436 Eigenvalues --- 0.08721 0.09947 0.11152 0.12692 0.12941 Eigenvalues --- 0.14935 0.15325 0.15853 0.15928 0.19963 Eigenvalues --- 0.20655 0.21155 0.23184 0.24937 0.25001 Eigenvalues --- 0.25245 0.28304 0.29751 0.31106 0.32189 Eigenvalues --- 0.35219 0.35324 0.35325 0.35346 0.36687 Eigenvalues --- 0.36687 0.36821 0.36876 0.37135 0.38098 Eigenvalues --- 0.41681 0.43083 0.45853 0.53260 0.54919 Eigenvalues --- 0.61349 1.07381 1.12939 RFO step: Lambda=-1.68920961D-02 EMin= 5.32813373D-03 Quartic linear search produced a step of 0.12675. Iteration 1 RMS(Cart)= 0.04914148 RMS(Int)= 0.00178713 Iteration 2 RMS(Cart)= 0.00179547 RMS(Int)= 0.00087647 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00087647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60755 0.00813 -0.00303 0.01660 0.01330 2.62086 R2 2.77982 0.00959 -0.00849 0.03286 0.02439 2.80421 R3 2.23973 0.01479 -0.00382 0.01727 0.01346 2.25318 R4 2.62117 0.01070 -0.00712 0.02435 0.01712 2.63829 R5 2.77608 0.00958 -0.02109 0.03731 0.01632 2.79241 R6 2.21778 0.03907 -0.01213 0.04523 0.03310 2.25088 R7 2.60943 0.01050 -0.00482 0.01441 0.00879 2.61822 R8 1.98489 0.00936 -0.00142 0.03491 0.03349 2.01839 R9 4.05185 0.00850 0.00517 -0.00473 0.00004 4.05189 R10 2.01314 -0.00057 0.00187 -0.00039 0.00149 2.01463 R11 3.90596 0.01028 0.00998 0.01173 0.02141 3.92737 R12 2.60248 0.00857 0.00015 0.00974 0.01032 2.61280 R13 2.60083 -0.00745 0.00003 0.00229 0.00288 2.60371 R14 2.02694 -0.00026 0.00029 -0.00033 -0.00004 2.02691 R15 2.03246 -0.00091 0.00059 -0.00223 -0.00164 2.03082 R16 2.88035 0.00357 -0.02035 0.00910 -0.01080 2.86955 R17 2.61131 0.00526 0.00311 0.00439 0.00761 2.61892 R18 2.03238 -0.00031 0.00006 -0.00066 -0.00060 2.03178 R19 2.87685 0.00501 -0.01603 0.01015 -0.00595 2.87090 R20 2.02511 -0.00031 0.00036 -0.00062 -0.00025 2.02485 R21 2.04042 0.00023 -0.00019 0.00306 0.00288 2.04330 R22 2.04925 0.00118 -0.00110 0.00274 0.00164 2.05089 R23 2.92173 -0.00067 0.00018 0.00185 0.00255 2.92428 R24 2.04409 -0.00002 0.00075 0.00120 0.00195 2.04604 R25 2.04961 0.00044 -0.00037 0.00109 0.00072 2.05033 A1 1.85279 0.00160 -0.00432 0.01242 0.00699 1.85978 A2 2.14825 -0.00206 0.00134 -0.01065 -0.00974 2.13851 A3 2.28205 0.00046 0.00419 -0.00196 0.00176 2.28381 A4 1.94727 -0.00106 0.00333 -0.01247 -0.00999 1.93729 A5 1.84959 0.00023 -0.00336 0.00456 0.00051 1.85010 A6 2.13855 -0.00146 0.00486 -0.00837 -0.00383 2.13472 A7 2.29431 0.00124 -0.00092 0.00468 0.00348 2.29779 A8 1.88466 0.00013 0.00639 -0.00057 0.00563 1.89030 A9 2.08709 0.00073 -0.00368 0.00526 0.00142 2.08851 A10 1.65755 0.00228 -0.00811 -0.00369 -0.01119 1.64636 A11 2.23800 -0.00228 -0.00446 -0.01766 -0.02238 2.21562 A12 1.91182 -0.00432 -0.00458 -0.01009 -0.01555 1.89628 A13 1.50968 0.00550 0.01419 0.04290 0.05756 1.56724 A14 1.88408 -0.00103 -0.00258 -0.00705 -0.00959 1.87449 A15 2.08240 0.00047 0.00134 0.00098 0.00172 2.08412 A16 1.77940 -0.00032 -0.00835 -0.02019 -0.02804 1.75136 A17 2.24532 -0.00150 -0.00267 -0.01874 -0.02453 2.22078 A18 1.86983 -0.00032 0.00546 0.00796 0.01222 1.88205 A19 1.44167 0.00542 0.01242 0.06712 0.08084 1.52251 A20 2.09468 -0.00149 -0.00057 -0.01303 -0.01523 2.07945 A21 2.08007 0.00172 -0.00244 0.00741 0.00416 2.08423 A22 2.10254 -0.00054 0.00229 -0.00104 0.00053 2.10307 A23 1.67589 0.00132 0.01124 0.02856 0.04236 1.71825 A24 1.90585 -0.00639 -0.00955 -0.05521 -0.06603 1.83982 A25 1.54448 0.00991 0.00577 0.05174 0.05917 1.60365 A26 2.07263 -0.00138 -0.00073 -0.00881 -0.00900 2.06363 A27 2.12092 -0.00183 -0.01017 -0.02765 -0.04130 2.07962 A28 1.99339 0.00100 0.00666 0.02341 0.03154 2.02493 A29 1.66474 0.00050 0.00939 0.03056 0.04189 1.70662 A30 1.82698 -0.00300 -0.00152 -0.02431 -0.02683 1.80015 A31 1.61388 0.00766 0.00230 0.03804 0.04195 1.65584 A32 2.07749 -0.00062 -0.00088 -0.00575 -0.00662 2.07086 A33 2.13726 -0.00295 -0.00915 -0.03563 -0.04784 2.08942 A34 1.98235 0.00123 0.00550 0.02024 0.02582 2.00817 A35 2.06715 0.00094 0.00069 0.00810 0.00660 2.07374 A36 2.11637 -0.00155 0.00310 -0.01232 -0.01017 2.10620 A37 2.09237 0.00021 -0.00470 -0.00386 -0.00932 2.08306 A38 1.89520 0.00227 -0.00933 0.01886 0.00993 1.90513 A39 1.88568 0.00114 -0.00268 -0.00615 -0.00891 1.87677 A40 1.96193 -0.00153 0.00632 -0.00061 0.00457 1.96650 A41 1.84706 -0.00019 0.00529 0.00874 0.01386 1.86091 A42 1.91363 -0.00154 0.00158 0.00633 0.00840 1.92203 A43 1.95588 0.00005 -0.00163 -0.02544 -0.02694 1.92895 A44 1.97252 -0.00019 -0.00076 -0.00349 -0.00601 1.96651 A45 1.89754 0.00174 -0.00445 0.01273 0.00852 1.90606 A46 1.87172 0.00073 0.00087 0.00276 0.00422 1.87594 A47 1.90962 -0.00156 0.00199 0.01195 0.01493 1.92455 A48 1.95170 -0.00039 0.00095 -0.02270 -0.02182 1.92988 A49 1.85633 -0.00024 0.00139 -0.00046 0.00071 1.85705 D1 -0.09420 -0.00122 -0.01867 -0.03155 -0.05027 -0.14447 D2 3.06047 -0.00139 0.00033 -0.01801 -0.01840 3.04207 D3 0.03787 0.00094 0.01302 0.02469 0.03764 0.07551 D4 2.81624 -0.00440 0.00155 -0.03977 -0.03928 2.77697 D5 -1.92825 0.00181 0.01177 0.02727 0.03943 -1.88882 D6 -3.11818 0.00111 -0.00760 0.00964 0.00200 -3.11618 D7 -0.33981 -0.00423 -0.01908 -0.05482 -0.07492 -0.41473 D8 1.19888 0.00198 -0.00886 0.01222 0.00379 1.20267 D9 0.11081 0.00102 0.01705 0.02588 0.04280 0.15361 D10 -3.06766 0.00139 -0.00008 0.04807 0.04728 -3.02038 D11 -0.08317 -0.00046 -0.00840 -0.01014 -0.01837 -0.10154 D12 -2.85480 0.00348 -0.00323 0.02518 0.02198 -2.83282 D13 1.87871 -0.00419 -0.01472 -0.02256 -0.03816 1.84055 D14 3.09991 -0.00079 0.01131 -0.03471 -0.02321 3.07670 D15 0.32828 0.00315 0.01648 0.00061 0.01714 0.34542 D16 -1.22139 -0.00453 0.00499 -0.04712 -0.04300 -1.26440 D17 0.02790 -0.00026 -0.00254 -0.00890 -0.01157 0.01633 D18 -2.70581 0.00519 0.00951 0.05768 0.06556 -2.64025 D19 1.93254 -0.00121 -0.01063 -0.03140 -0.04226 1.89027 D20 2.75766 -0.00374 -0.00778 -0.04130 -0.04835 2.70932 D21 0.02395 0.00171 0.00427 0.02528 0.02879 0.05274 D22 -1.62089 -0.00469 -0.01587 -0.06381 -0.07904 -1.69993 D23 -1.75637 -0.00114 0.00560 -0.00033 0.00507 -1.75130 D24 1.79310 0.00431 0.01766 0.06625 0.08220 1.87530 D25 0.14826 -0.00209 -0.00249 -0.02283 -0.02562 0.12264 D26 -1.09008 0.00248 -0.00404 0.01907 0.01554 -1.07454 D27 1.06178 -0.00069 -0.00228 0.00352 0.00149 1.06326 D28 3.07183 0.00321 0.00615 0.04035 0.04514 3.11697 D29 0.84867 0.00257 -0.00184 0.01460 0.01371 0.86238 D30 3.00053 -0.00060 -0.00009 -0.00095 -0.00035 3.00018 D31 -1.27261 0.00330 0.00835 0.03588 0.04331 -1.22930 D32 3.10892 0.00144 -0.00185 0.01090 0.00989 3.11881 D33 -1.02241 -0.00173 -0.00010 -0.00465 -0.00416 -1.02657 D34 0.98764 0.00217 0.00834 0.03219 0.03949 1.02714 D35 0.85539 -0.00057 0.00244 0.01967 0.02209 0.87748 D36 -1.27231 0.00074 0.00044 0.02127 0.02173 -1.25058 D37 3.00090 -0.00241 -0.00579 -0.00757 -0.01306 2.98783 D38 -1.12136 0.00083 0.00668 0.03320 0.04034 -1.08102 D39 3.03413 0.00213 0.00468 0.03480 0.03998 3.07411 D40 1.02414 -0.00102 -0.00155 0.00596 0.00519 1.02933 D41 2.92359 0.00085 0.00674 0.03277 0.03787 2.96146 D42 0.79589 0.00215 0.00474 0.03436 0.03751 0.83340 D43 -1.21410 -0.00100 -0.00149 0.00553 0.00272 -1.21138 D44 -1.08349 -0.00407 0.00239 -0.00101 0.00181 -1.08168 D45 -3.10435 0.00328 0.00674 0.04991 0.05692 -3.04743 D46 0.52097 0.00820 0.01641 0.07418 0.08932 0.61029 D47 1.94223 -0.00719 -0.00934 -0.06627 -0.07511 1.86712 D48 -0.07863 0.00016 -0.00499 -0.01535 -0.02000 -0.09863 D49 -2.73649 0.00508 0.00468 0.00892 0.01240 -2.72409 D50 0.00573 0.00055 0.00182 0.01034 0.01199 0.01772 D51 3.01761 -0.00290 -0.01244 -0.06137 -0.07419 2.94342 D52 -3.01848 0.00355 0.01377 0.07590 0.08954 -2.92894 D53 -0.00660 0.00011 -0.00049 0.00419 0.00335 -0.00325 D54 -0.96151 0.00097 0.00027 -0.03062 -0.03114 -0.99265 D55 -2.95716 -0.00055 0.00051 -0.04729 -0.04781 -3.00497 D56 1.15884 -0.00040 0.00020 -0.01003 -0.01045 1.14839 D57 -2.63947 -0.00659 -0.01739 -0.09482 -0.11173 -2.75121 D58 1.64806 -0.00811 -0.01715 -0.11149 -0.12840 1.51966 D59 -0.51912 -0.00795 -0.01746 -0.07423 -0.09104 -0.61016 D60 0.96560 -0.00130 -0.00688 -0.06405 -0.07020 0.89541 D61 -1.03005 -0.00282 -0.00664 -0.08073 -0.08687 -1.11691 D62 3.08595 -0.00267 -0.00695 -0.04347 -0.04950 3.03645 D63 1.17958 0.00088 -0.01120 -0.03073 -0.04252 1.13706 D64 -1.83414 0.00441 0.00278 0.04063 0.04259 -1.79155 D65 3.10089 -0.00255 -0.00745 -0.04213 -0.05020 3.05069 D66 0.08717 0.00098 0.00653 0.02923 0.03491 0.12208 D67 -0.50264 -0.00812 -0.01951 -0.09021 -0.10873 -0.61138 D68 2.76683 -0.00459 -0.00553 -0.01885 -0.02362 2.74320 D69 -1.26560 0.00183 0.00496 0.02321 0.02813 -1.23748 D70 0.85823 0.00096 0.00376 0.04512 0.04925 0.90747 D71 2.85870 0.00192 0.00363 0.05233 0.05658 2.91528 D72 0.44433 0.00700 0.01711 0.07958 0.09559 0.53992 D73 2.56816 0.00613 0.01591 0.10150 0.11671 2.68487 D74 -1.71455 0.00710 0.01578 0.10870 0.12404 -1.59051 D75 -3.13643 0.00133 0.00471 0.02856 0.03211 -3.10432 D76 -1.01260 0.00046 0.00351 0.05048 0.05323 -0.95937 D77 0.98787 0.00142 0.00339 0.05768 0.06056 1.04844 D78 0.05057 0.00052 0.00118 -0.00212 -0.00135 0.04921 D79 -2.06645 -0.00048 0.00595 -0.02454 -0.01891 -2.08536 D80 2.16474 0.00105 0.00246 -0.01780 -0.01584 2.14890 D81 2.16036 0.00131 -0.00533 0.02579 0.02039 2.18075 D82 0.04334 0.00032 -0.00055 0.00337 0.00283 0.04618 D83 -2.00865 0.00184 -0.00404 0.01011 0.00590 -2.00274 D84 -2.07721 0.00012 0.00122 0.02515 0.02634 -2.05087 D85 2.08896 -0.00087 0.00599 0.00273 0.00878 2.09774 D86 0.03697 0.00065 0.00250 0.00947 0.01185 0.04882 Item Value Threshold Converged? Maximum Force 0.039066 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.228449 0.001800 NO RMS Displacement 0.049561 0.001200 NO Predicted change in Energy=-1.107066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949852 -1.580332 -0.207103 2 8 0 1.616352 -0.364280 -0.229071 3 6 0 0.713892 0.700954 -0.227124 4 6 0 -0.617160 0.106771 0.015316 5 6 0 -0.484675 -1.272380 0.014999 6 1 0 -1.496369 0.667300 -0.216208 7 1 0 -1.222882 -1.991375 -0.258225 8 8 0 1.062942 1.831346 -0.365433 9 8 0 1.517445 -2.624378 -0.304395 10 6 0 0.367654 0.107850 2.547188 11 6 0 -0.729343 0.784318 2.046521 12 6 0 -0.709716 -1.933863 1.972298 13 6 0 0.375929 -1.269695 2.520840 14 1 0 1.261133 0.653185 2.781201 15 1 0 -0.684379 1.856696 1.992808 16 1 0 -0.664397 -3.003709 1.875495 17 1 0 1.274115 -1.815087 2.730445 18 6 0 -2.112742 0.183607 2.223149 19 1 0 -2.775673 0.592944 1.473414 20 1 0 -2.491570 0.512606 3.185488 21 6 0 -2.106805 -1.361718 2.142040 22 1 0 -2.730874 -1.696731 1.323147 23 1 0 -2.528049 -1.792504 3.044356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386898 0.000000 3 C 2.293544 1.396124 0.000000 4 C 2.313291 2.295690 1.477677 0.000000 5 C 1.483925 2.301854 2.321472 1.385500 0.000000 6 H 3.322037 3.279231 2.210544 1.068084 2.199850 7 H 2.211865 3.272544 3.316730 2.200896 1.066094 8 O 3.417222 2.268399 1.191113 2.437596 3.488977 9 O 1.192334 2.263514 3.421915 3.481082 2.436882 10 C 3.282535 3.080547 2.858052 2.716659 3.007238 11 C 3.672885 3.464085 2.694316 2.144166 2.901198 12 C 2.762054 3.566540 3.715693 2.828874 2.078273 13 C 2.804917 3.149672 3.398379 3.026307 2.649506 14 H 3.743723 3.197367 3.058067 3.387724 3.795724 15 H 4.395848 3.893950 2.866880 2.641444 3.707118 16 H 2.994832 4.074015 4.477188 3.624580 2.547792 17 H 2.964700 3.313714 3.923204 3.826537 3.280475 18 C 4.289184 4.496634 3.776420 2.667807 3.105870 19 H 4.628909 4.806726 3.883369 2.649828 3.294704 20 H 5.266255 5.413240 4.685763 3.705145 4.155213 21 C 3.861272 4.525368 4.221835 2.983028 2.676488 22 H 3.987852 4.804496 4.474221 3.070966 2.633768 23 H 4.765795 5.470942 5.237374 4.053865 3.690922 6 7 8 9 10 6 H 0.000000 7 H 2.673034 0.000000 8 O 2.815554 4.455299 0.000000 9 O 4.463854 2.812867 4.479261 0.000000 10 C 3.379930 3.847973 3.455029 4.113225 0.000000 11 C 2.392063 3.641416 3.182149 4.711058 1.382634 12 C 3.489187 2.289515 4.773269 3.258893 2.379037 13 C 3.840427 3.286369 4.291737 3.334693 1.377822 14 H 4.072896 4.733090 3.365806 4.508771 1.072594 15 H 2.636995 4.490522 2.935144 5.495925 2.114846 16 H 4.306240 2.426826 5.602072 3.107450 3.346356 17 H 4.745587 3.898490 4.788061 3.150304 2.133762 18 C 2.562097 3.417546 4.415968 5.239420 2.502620 19 H 2.120606 3.476843 4.432828 5.651781 3.356905 20 H 3.547660 4.442820 5.194484 6.171883 2.957433 21 C 3.170312 2.634209 5.150765 4.551323 2.906325 22 H 3.079328 2.204902 5.449007 4.643020 3.788887 23 H 4.212633 3.556691 6.136299 5.317157 3.499088 11 12 13 14 15 11 C 0.000000 12 C 2.719265 0.000000 13 C 2.380246 1.385873 0.000000 14 H 2.125781 3.351326 2.132801 0.000000 15 H 1.074664 3.790699 3.343261 2.419715 0.000000 16 H 3.792442 1.075172 2.122629 4.230939 4.861862 17 H 3.352387 2.127083 1.071506 2.468828 4.226322 18 C 1.518501 2.552467 2.897273 3.451805 2.211901 19 H 2.133669 3.301789 3.807771 4.243788 2.498069 20 H 2.115777 3.260681 3.441061 3.777034 2.548529 21 C 2.551861 1.519217 2.513151 3.976351 3.521897 22 H 3.268792 2.136050 3.356941 4.856352 4.154929 23 H 3.297124 2.115567 2.996746 4.517581 4.221555 16 17 18 19 20 16 H 0.000000 17 H 2.429319 0.000000 18 C 3.518175 3.965215 0.000000 19 H 4.189876 4.876425 1.081266 0.000000 20 H 4.173621 4.450348 1.085286 1.737345 0.000000 21 C 2.201754 3.461558 1.547464 2.171439 2.179431 22 H 2.506712 4.246697 2.174343 2.295038 2.899440 23 H 2.511265 3.815167 2.179879 2.866973 2.309714 21 22 23 21 C 0.000000 22 H 1.082720 0.000000 23 H 1.084987 1.735762 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 -1.471352 1.116217 -0.228855 2 8 0 -2.022430 -0.043242 0.295981 3 6 0 -1.413024 -1.176523 -0.245742 4 6 0 -0.255578 -0.685017 -1.021803 5 6 0 -0.292009 0.699992 -1.027566 6 1 0 0.198385 -1.318322 -1.752313 7 1 0 0.086582 1.352218 -1.781109 8 8 0 -1.810203 -2.278256 -0.028525 9 8 0 -1.904434 2.199792 0.016025 10 6 0 0.770734 -0.555019 1.490172 11 6 0 1.192561 -1.326790 0.423350 12 6 0 1.245251 1.382218 0.193344 13 6 0 0.806393 0.817979 1.380644 14 1 0 0.260153 -1.022656 2.309367 15 1 0 1.076512 -2.393095 0.489896 16 1 0 1.192274 2.450029 0.079467 17 1 0 0.322948 1.437249 2.109280 18 6 0 2.343005 -0.834310 -0.436760 19 1 0 2.290519 -1.310571 -1.406068 20 1 0 3.264870 -1.172202 0.025665 21 6 0 2.349997 0.704574 -0.599344 22 1 0 2.254096 0.971791 -1.644178 23 1 0 3.294323 1.119277 -0.262496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2471498 0.9155469 0.6813314 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 829.7924870674 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= 2.88D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.001159 -0.003027 0.012285 Ang= -1.46 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) = -605.610474436 A.U. after 15 cycles NFock= 15 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 0.001132165 -0.003516668 0.001966550 2 8 0.001096494 0.001136838 -0.000923199 3 6 -0.000524590 -0.001934900 -0.002002791 4 6 -0.003090812 0.023851491 0.011543633 5 6 -0.002739239 -0.018144380 0.015446477 6 1 0.002847438 -0.002948227 -0.005869416 7 1 -0.000053953 0.002815888 -0.008542422 8 8 0.000779073 0.001635314 -0.001049674 9 8 -0.000346500 0.000234579 -0.001691159 10 6 0.008817452 -0.008243749 0.009848976 11 6 -0.005855112 -0.010359394 -0.014913736 12 6 -0.002077093 0.005781387 -0.016174054 13 6 0.006609683 0.008892335 0.010305894 14 1 0.000584793 -0.001519139 -0.000177252 15 1 0.000212068 -0.000804195 -0.005893163 16 1 0.001821589 0.000817046 -0.002829206 17 1 0.000931626 0.000976878 0.000619806 18 6 -0.004460583 0.005850668 0.003107956 19 1 -0.002178755 0.000707505 0.002272937 20 1 0.000410766 -0.002289096 0.001182999 21 6 -0.003001445 -0.004815504 0.001119052 22 1 -0.001318841 -0.000511488 0.001361855 23 1 0.000403775 0.002386809 0.001289936 ------------------------------------------------------------------- Cartesian Forces: Max 0.023851491 RMS 0.006334471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011300125 RMS 0.002485370 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= -1.28D-02 DEPred=-1.11D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.08D-01 DXNew= 2.4000D+00 1.5246D+00 Trust test= 1.16D+00 RLast= 5.08D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01008 0.01027 0.01260 0.01446 Eigenvalues --- 0.01837 0.02119 0.02739 0.02835 0.03400 Eigenvalues --- 0.03448 0.03847 0.04033 0.04123 0.04207 Eigenvalues --- 0.04326 0.04846 0.04955 0.05306 0.06875 Eigenvalues --- 0.06980 0.07346 0.08073 0.08382 0.08447 Eigenvalues --- 0.08748 0.09947 0.10976 0.12446 0.12500 Eigenvalues --- 0.14647 0.15140 0.15619 0.15869 0.20572 Eigenvalues --- 0.20971 0.21657 0.23708 0.24916 0.25017 Eigenvalues --- 0.25937 0.28321 0.30256 0.31253 0.32365 Eigenvalues --- 0.34167 0.35324 0.35325 0.35352 0.35581 Eigenvalues --- 0.36688 0.36699 0.36876 0.36891 0.37967 Eigenvalues --- 0.42601 0.43321 0.45827 0.53056 0.54715 Eigenvalues --- 0.59797 1.11273 1.12966 RFO step: Lambda=-8.35081581D-03 EMin= 5.37082025D-03 Quartic linear search produced a step of 0.73306. Iteration 1 RMS(Cart)= 0.05949146 RMS(Int)= 0.00321947 Iteration 2 RMS(Cart)= 0.00306445 RMS(Int)= 0.00172668 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00172667 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62086 0.00293 0.00975 -0.00040 0.00885 2.62971 R2 2.80421 0.00098 0.01788 -0.01138 0.00686 2.81107 R3 2.25318 -0.00023 0.00987 -0.00917 0.00069 2.25388 R4 2.63829 0.00232 0.01255 -0.00862 0.00336 2.64165 R5 2.79241 0.00060 0.01196 -0.02331 -0.01131 2.78109 R6 2.25088 0.00190 0.02427 -0.01933 0.00493 2.25581 R7 2.61822 0.01097 0.00644 0.01300 0.01725 2.63547 R8 2.01839 -0.00262 0.02455 -0.01142 0.01313 2.03152 R9 4.05189 -0.00657 0.00003 -0.09658 -0.09707 3.95481 R10 2.01463 0.00033 0.00109 0.00378 0.00488 2.01950 R11 3.92737 -0.00565 0.01569 -0.07915 -0.06478 3.86259 R12 2.61280 0.01130 0.00757 0.01812 0.02667 2.63947 R13 2.60371 -0.01028 0.00211 -0.02987 -0.02611 2.57760 R14 2.02691 -0.00032 -0.00003 -0.00077 -0.00080 2.02611 R15 2.03082 -0.00050 -0.00120 -0.00042 -0.00163 2.02919 R16 2.86955 0.00394 -0.00792 -0.00347 -0.01033 2.85922 R17 2.61892 0.00944 0.00558 0.02168 0.02781 2.64673 R18 2.03178 -0.00048 -0.00044 -0.00164 -0.00208 2.02970 R19 2.87090 0.00452 -0.00436 -0.00034 -0.00484 2.86606 R20 2.02485 0.00040 -0.00019 0.00238 0.00219 2.02704 R21 2.04330 0.00003 0.00211 0.00031 0.00242 2.04572 R22 2.05089 0.00021 0.00120 -0.00158 -0.00038 2.05051 R23 2.92428 0.00104 0.00187 0.00938 0.01254 2.93682 R24 2.04604 -0.00011 0.00143 0.00100 0.00243 2.04847 R25 2.05033 -0.00003 0.00053 -0.00105 -0.00052 2.04981 A1 1.85978 -0.00074 0.00513 -0.00964 -0.00513 1.85466 A2 2.13851 0.00043 -0.00714 0.00793 -0.00074 2.13777 A3 2.28381 0.00039 0.00129 0.00659 0.00635 2.29016 A4 1.93729 0.00211 -0.00732 0.01294 0.00523 1.94251 A5 1.85010 0.00014 0.00038 -0.00062 -0.00043 1.84967 A6 2.13472 -0.00045 -0.00281 0.00385 0.00074 2.13547 A7 2.29779 0.00032 0.00255 -0.00200 0.00024 2.29803 A8 1.89030 -0.00125 0.00413 0.00024 0.00431 1.89461 A9 2.08851 0.00075 0.00104 -0.00399 -0.00489 2.08362 A10 1.64636 0.00236 -0.00821 -0.00018 -0.00759 1.63877 A11 2.21562 -0.00069 -0.01641 -0.01512 -0.03237 2.18325 A12 1.89628 -0.00244 -0.01140 -0.00893 -0.02179 1.87449 A13 1.56724 0.00290 0.04219 0.04749 0.09049 1.65773 A14 1.87449 -0.00026 -0.00703 0.00325 -0.00352 1.87097 A15 2.08412 0.00007 0.00126 -0.00108 -0.00200 2.08212 A16 1.75136 -0.00028 -0.02056 -0.03113 -0.05112 1.70024 A17 2.22078 -0.00129 -0.01799 -0.02683 -0.05140 2.16938 A18 1.88205 -0.00023 0.00896 0.00727 0.01411 1.89617 A19 1.52251 0.00333 0.05926 0.06673 0.12930 1.65181 A20 2.07945 -0.00013 -0.01117 -0.00946 -0.02339 2.05606 A21 2.08423 0.00166 0.00305 0.01544 0.01710 2.10133 A22 2.10307 -0.00173 0.00039 -0.00978 -0.01000 2.09307 A23 1.71825 0.00121 0.03105 0.02655 0.06145 1.77970 A24 1.83982 -0.00395 -0.04841 -0.04766 -0.09850 1.74132 A25 1.60365 0.00491 0.04337 0.03291 0.07879 1.68244 A26 2.06363 -0.00067 -0.00660 0.00106 -0.00348 2.06015 A27 2.07962 0.00033 -0.03027 -0.00460 -0.04239 2.03723 A28 2.02493 -0.00066 0.02312 -0.00245 0.02417 2.04910 A29 1.70662 0.00125 0.03070 0.02615 0.06016 1.76678 A30 1.80015 -0.00200 -0.01967 -0.01973 -0.04126 1.75889 A31 1.65584 0.00312 0.03075 0.01555 0.04869 1.70452 A32 2.07086 -0.00082 -0.00485 -0.00914 -0.01313 2.05774 A33 2.08942 -0.00016 -0.03507 -0.00656 -0.04783 2.04159 A34 2.00817 -0.00020 0.01893 0.00441 0.02412 2.03229 A35 2.07374 -0.00131 0.00483 -0.01076 -0.00919 2.06456 A36 2.10620 -0.00099 -0.00745 -0.00783 -0.01620 2.08999 A37 2.08306 0.00206 -0.00683 0.01525 0.00748 2.09054 A38 1.90513 0.00216 0.00728 0.01603 0.02396 1.92910 A39 1.87677 0.00129 -0.00653 0.00231 -0.00486 1.87191 A40 1.96650 -0.00299 0.00335 -0.01450 -0.01312 1.95338 A41 1.86091 -0.00073 0.01016 0.00089 0.01103 1.87194 A42 1.92203 -0.00016 0.00616 0.00831 0.01563 1.93766 A43 1.92895 0.00059 -0.01975 -0.01211 -0.03245 1.89650 A44 1.96651 0.00002 -0.00441 -0.01004 -0.01780 1.94871 A45 1.90606 0.00124 0.00625 0.01473 0.02153 1.92759 A46 1.87594 0.00011 0.00309 0.00082 0.00440 1.88033 A47 1.92455 -0.00112 0.01095 0.00493 0.01819 1.94274 A48 1.92988 -0.00028 -0.01600 -0.01432 -0.03085 1.89903 A49 1.85705 0.00008 0.00052 0.00485 0.00499 1.86204 D1 -0.14447 0.00009 -0.03685 0.03888 0.00203 -0.14243 D2 3.04207 -0.00160 -0.01349 -0.06284 -0.07639 2.96567 D3 0.07551 -0.00044 0.02759 -0.02792 -0.00033 0.07518 D4 2.77697 -0.00373 -0.02879 -0.08386 -0.11494 2.66203 D5 -1.88882 0.00001 0.02890 -0.02405 0.00585 -1.88297 D6 -3.11618 0.00144 0.00147 0.08546 0.08733 -3.02886 D7 -0.41473 -0.00184 -0.05492 0.02952 -0.02729 -0.44202 D8 1.20267 0.00189 0.00278 0.08933 0.09351 1.29617 D9 0.15361 0.00025 0.03138 -0.03408 -0.00273 0.15088 D10 -3.02038 0.00056 0.03466 0.00083 0.03501 -2.98537 D11 -0.10154 -0.00022 -0.01347 0.01670 0.00307 -0.09848 D12 -2.83282 0.00258 0.01612 0.06145 0.07728 -2.75554 D13 1.84055 -0.00220 -0.02798 0.00709 -0.02235 1.81819 D14 3.07670 -0.00056 -0.01702 -0.02294 -0.03963 3.03707 D15 0.34542 0.00224 0.01257 0.02180 0.03458 0.38001 D16 -1.26440 -0.00254 -0.03152 -0.03255 -0.06504 -1.32944 D17 0.01633 0.00039 -0.00848 0.00651 -0.00180 0.01454 D18 -2.64025 0.00353 0.04806 0.05868 0.10280 -2.53744 D19 1.89027 -0.00014 -0.03098 -0.02427 -0.05532 1.83496 D20 2.70932 -0.00225 -0.03544 -0.03862 -0.07221 2.63711 D21 0.05274 0.00089 0.02110 0.01355 0.03239 0.08513 D22 -1.69993 -0.00278 -0.05794 -0.06941 -0.12573 -1.82566 D23 -1.75130 -0.00078 0.00372 0.01023 0.01379 -1.73751 D24 1.87530 0.00236 0.06026 0.06240 0.11839 1.99369 D25 0.12264 -0.00131 -0.01878 -0.02056 -0.03973 0.08290 D26 -1.07454 0.00247 0.01139 0.02040 0.03303 -1.04151 D27 1.06326 0.00085 0.00109 0.01599 0.01766 1.08092 D28 3.11697 0.00105 0.03309 0.01556 0.04600 -3.12021 D29 0.86238 0.00153 0.01005 0.01871 0.03041 0.89279 D30 3.00018 -0.00008 -0.00026 0.01430 0.01504 3.01522 D31 -1.22930 0.00012 0.03175 0.01387 0.04339 -1.18591 D32 3.11881 0.00137 0.00725 0.02037 0.02896 -3.13541 D33 -1.02657 -0.00024 -0.00305 0.01596 0.01358 -1.01299 D34 1.02714 -0.00004 0.02895 0.01553 0.04193 1.06907 D35 0.87748 -0.00060 0.01619 0.01244 0.02904 0.90652 D36 -1.25058 0.00044 0.01593 0.01886 0.03545 -1.21512 D37 2.98783 0.00012 -0.00957 0.01373 0.00538 2.99322 D38 -1.08102 -0.00012 0.02957 0.01961 0.04997 -1.03106 D39 3.07411 0.00092 0.02931 0.02603 0.05638 3.13049 D40 1.02933 0.00060 0.00380 0.02090 0.02631 1.05564 D41 2.96146 0.00006 0.02776 0.02203 0.04600 3.00746 D42 0.83340 0.00110 0.02750 0.02845 0.05241 0.88581 D43 -1.21138 0.00078 0.00200 0.02331 0.02235 -1.18903 D44 -1.08168 -0.00196 0.00133 0.00201 0.00293 -1.07875 D45 -3.04743 0.00225 0.04173 0.04163 0.08329 -2.96414 D46 0.61029 0.00453 0.06548 0.05476 0.11820 0.72849 D47 1.86712 -0.00334 -0.05506 -0.02113 -0.07651 1.79061 D48 -0.09863 0.00088 -0.01466 0.01850 0.00384 -0.09478 D49 -2.72409 0.00316 0.00909 0.03163 0.03875 -2.68534 D50 0.01772 0.00023 0.00879 0.00070 0.00898 0.02670 D51 2.94342 -0.00079 -0.05439 -0.01504 -0.06864 2.87478 D52 -2.92894 0.00123 0.06564 0.02124 0.08495 -2.84399 D53 -0.00325 0.00022 0.00246 0.00550 0.00734 0.00409 D54 -0.99265 0.00102 -0.02283 -0.01630 -0.03982 -1.03248 D55 -3.00497 0.00008 -0.03505 -0.02681 -0.06276 -3.06773 D56 1.14839 0.00034 -0.00766 -0.00401 -0.01139 1.13700 D57 -2.75121 -0.00323 -0.08191 -0.06518 -0.14638 -2.89759 D58 1.51966 -0.00417 -0.09413 -0.07569 -0.16932 1.35034 D59 -0.61016 -0.00392 -0.06674 -0.05289 -0.11795 -0.72811 D60 0.89541 -0.00099 -0.05146 -0.05336 -0.10392 0.79148 D61 -1.11691 -0.00194 -0.06368 -0.06387 -0.12686 -1.24378 D62 3.03645 -0.00168 -0.03629 -0.04107 -0.07549 2.96096 D63 1.13706 0.00042 -0.03117 -0.01984 -0.05149 1.08557 D64 -1.79155 0.00180 0.03122 -0.00146 0.02913 -1.76242 D65 3.05069 -0.00145 -0.03680 -0.02997 -0.06773 2.98296 D66 0.12208 -0.00007 0.02559 -0.01158 0.01289 0.13497 D67 -0.61138 -0.00396 -0.07971 -0.05236 -0.13022 -0.74160 D68 2.74320 -0.00258 -0.01732 -0.03397 -0.04960 2.69360 D69 -1.23748 0.00029 0.02062 0.00826 0.02799 -1.20949 D70 0.90747 -0.00023 0.03610 0.01836 0.05461 0.96208 D71 2.91528 0.00056 0.04148 0.03202 0.07425 2.98953 D72 0.53992 0.00360 0.07007 0.04684 0.11451 0.65443 D73 2.68487 0.00307 0.08555 0.05694 0.14113 2.82599 D74 -1.59051 0.00386 0.09093 0.07060 0.16077 -1.42974 D75 -3.10432 0.00099 0.02354 0.02148 0.04272 -3.06160 D76 -0.95937 0.00046 0.03902 0.03158 0.06934 -0.89003 D77 1.04844 0.00125 0.04440 0.04525 0.08898 1.13742 D78 0.04921 0.00032 -0.00099 0.00284 0.00127 0.05049 D79 -2.08536 -0.00048 -0.01386 -0.01273 -0.02721 -2.11257 D80 2.14890 0.00028 -0.01161 -0.01299 -0.02534 2.12356 D81 2.18075 0.00091 0.01495 0.01941 0.03442 2.21518 D82 0.04618 0.00011 0.00208 0.00384 0.00594 0.05212 D83 -2.00274 0.00087 0.00433 0.00358 0.00781 -1.99493 D84 -2.05087 0.00028 0.01931 0.01823 0.03748 -2.01339 D85 2.09774 -0.00052 0.00644 0.00266 0.00900 2.10674 D86 0.04882 0.00024 0.00869 0.00240 0.01087 0.05969 Item Value Threshold Converged? Maximum Force 0.011300 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.280211 0.001800 NO RMS Displacement 0.060063 0.001200 NO Predicted change in Energy=-7.354730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941054 -1.593794 -0.159532 2 8 0 1.626231 -0.382593 -0.155008 3 6 0 0.743133 0.700466 -0.190409 4 6 0 -0.602072 0.132507 -0.006782 5 6 0 -0.499198 -1.258299 0.001529 6 1 0 -1.459201 0.686801 -0.344106 7 1 0 -1.237928 -1.919150 -0.397993 8 8 0 1.115458 1.823340 -0.350111 9 8 0 1.492058 -2.640912 -0.309439 10 6 0 0.335146 0.111604 2.574748 11 6 0 -0.751184 0.760939 1.983855 12 6 0 -0.710229 -1.917601 1.924728 13 6 0 0.346699 -1.252260 2.558659 14 1 0 1.234323 0.651503 2.797327 15 1 0 -0.689041 1.823848 1.844526 16 1 0 -0.623661 -2.978869 1.783857 17 1 0 1.256031 -1.779380 2.772834 18 6 0 -2.120116 0.171605 2.244579 19 1 0 -2.848871 0.586999 1.560276 20 1 0 -2.413044 0.468927 3.246178 21 6 0 -2.107219 -1.380669 2.170421 22 1 0 -2.791431 -1.744565 1.412463 23 1 0 -2.452262 -1.778920 3.118546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391581 0.000000 3 C 2.302989 1.397903 0.000000 4 C 2.320492 2.291862 1.471690 0.000000 5 C 1.487557 2.304087 2.327442 1.394629 0.000000 6 H 3.316083 3.270971 2.207732 1.075035 2.196470 7 H 2.216006 3.259365 3.290909 2.183267 1.068674 8 O 3.426886 2.272685 1.193724 2.434482 3.496751 9 O 1.192700 2.267566 3.426348 3.488385 2.444058 10 C 3.278993 3.059852 2.856449 2.746472 3.032197 11 C 3.605904 3.396248 2.638951 2.092796 2.840851 12 C 2.678755 3.484336 3.666107 2.818753 2.043993 13 C 2.803295 3.123701 3.395242 3.065816 2.693416 14 H 3.724296 3.152654 3.028239 3.391862 3.803805 15 H 4.284127 3.771871 2.730215 2.509092 3.596152 16 H 2.853687 3.944853 4.393559 3.589918 2.480433 17 H 2.955067 3.265014 3.897885 3.851509 3.321519 18 C 4.274008 4.483333 3.795663 2.715624 3.115008 19 H 4.698631 4.889668 3.997533 2.776751 3.369834 20 H 5.206117 5.348729 4.671744 3.738255 4.144136 21 C 3.842665 4.510258 4.246074 3.048833 2.702739 22 H 4.052819 4.881360 4.586994 3.214179 2.735237 23 H 4.721722 5.412947 5.225618 4.104197 3.715011 6 7 8 9 10 6 H 0.000000 7 H 2.615884 0.000000 8 O 2.814361 4.421194 0.000000 9 O 4.448011 2.825174 4.480293 0.000000 10 C 3.474225 3.928831 3.477604 4.151303 0.000000 11 C 2.434376 3.618424 3.171821 4.675887 1.396747 12 C 3.534328 2.381910 4.743698 3.219433 2.373396 13 C 3.930302 3.420171 4.302470 3.386175 1.364008 14 H 4.138226 4.788565 3.360610 4.534139 1.072171 15 H 2.583821 4.397750 2.841241 5.415796 2.124610 16 H 4.320126 2.502158 5.535302 2.995392 3.331042 17 H 4.813507 4.036522 4.769921 3.209104 2.112602 18 C 2.720942 3.483202 4.464257 5.242238 2.478089 19 H 2.359622 3.565212 4.570999 5.723540 3.375370 20 H 3.721214 4.512626 5.217093 6.128893 2.851500 21 C 3.319218 2.764485 5.196577 4.548924 2.890590 22 H 3.282059 2.391986 5.576773 4.702835 3.817297 23 H 4.365308 3.722944 6.143003 5.296393 3.411663 11 12 13 14 15 11 C 0.000000 12 C 2.679505 0.000000 13 C 2.364046 1.400587 0.000000 14 H 2.148476 3.338115 2.114037 0.000000 15 H 1.073802 3.742369 3.323430 2.445721 0.000000 16 H 3.747322 1.074071 2.126757 4.202241 4.803545 17 H 3.332359 2.145826 1.072666 2.431104 4.198609 18 C 1.513032 2.540643 2.865521 3.433379 2.222144 19 H 2.147083 3.313553 3.819857 4.266958 2.505087 20 H 2.107252 3.215793 3.324357 3.679414 2.602427 21 C 2.541677 1.516654 2.487756 3.960889 3.519427 22 H 3.281257 2.150292 3.376979 4.885252 4.164168 23 H 3.260686 2.116391 2.902590 4.427307 4.208564 16 17 18 19 20 16 H 0.000000 17 H 2.439281 0.000000 18 C 3.518114 3.934941 0.000000 19 H 4.209152 4.890835 1.082546 0.000000 20 H 4.150611 4.329094 1.085084 1.745323 0.000000 21 C 2.214637 3.439959 1.554098 2.189531 2.161432 22 H 2.522036 4.270102 2.194263 2.336951 2.899178 23 H 2.562236 3.724373 2.163027 2.860608 2.251809 21 22 23 21 C 0.000000 22 H 1.084005 0.000000 23 H 1.084712 1.739809 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 -1.424976 1.145618 -0.201139 2 8 0 -1.986507 -0.006063 0.341825 3 6 0 -1.428713 -1.157275 -0.221834 4 6 0 -0.294167 -0.699088 -1.039599 5 6 0 -0.286596 0.695505 -1.046309 6 1 0 0.067140 -1.322912 -1.837095 7 1 0 0.013038 1.292046 -1.880828 8 8 0 -1.870500 -2.247204 -0.017243 9 8 0 -1.870326 2.233044 0.003069 10 6 0 0.793734 -0.587507 1.479753 11 6 0 1.142715 -1.326080 0.346780 12 6 0 1.220055 1.346592 0.171885 13 6 0 0.849471 0.772697 1.394569 14 1 0 0.263007 -1.051517 2.287574 15 1 0 0.943582 -2.381248 0.351034 16 1 0 1.119159 2.410558 0.064993 17 1 0 0.364403 1.372957 2.139557 18 6 0 2.348477 -0.848068 -0.432264 19 1 0 2.386547 -1.325048 -1.403319 20 1 0 3.230832 -1.162376 0.115520 21 6 0 2.373854 0.699700 -0.570083 22 1 0 2.372057 1.002620 -1.610902 23 1 0 3.295787 1.074139 -0.138304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2505031 0.9158053 0.6831593 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 830.3401988119 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= 2.84D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002726 -0.002200 0.007478 Ang= -0.95 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) = -605.619650996 A.U. after 14 cycles NFock= 14 Conv=0.71D-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 -0.000873649 0.000746288 -0.015229371 2 8 0.001397110 0.000670620 0.003879608 3 6 0.004286135 -0.000708212 -0.011522854 4 6 -0.010607621 0.033910231 0.032392749 5 6 -0.000117297 -0.031356356 0.032149627 6 1 0.005600904 -0.003738564 -0.001668696 7 1 0.001518017 0.000317813 -0.003388160 8 8 -0.000168723 -0.002067759 0.003147972 9 8 -0.000392626 0.000928549 0.004967709 10 6 0.013600785 -0.011814513 0.002097381 11 6 -0.006671252 -0.002676176 -0.031036571 12 6 -0.006276527 0.004514241 -0.030851283 13 6 0.015536942 0.010854438 0.002998677 14 1 -0.001153951 0.000745072 0.002865380 15 1 -0.001996835 0.000371516 0.000504217 16 1 -0.000758566 -0.000388939 0.000172452 17 1 -0.001173813 -0.000818209 0.003153664 18 6 -0.007054244 0.003554776 0.002893318 19 1 0.000319199 -0.000218466 0.000830369 20 1 -0.000650180 0.000458950 -0.000409063 21 6 -0.005737321 -0.004129998 0.001577987 22 1 0.001099389 0.000919755 0.000442089 23 1 0.000274121 -0.000075058 0.000032801 ------------------------------------------------------------------- Cartesian Forces: Max 0.033910231 RMS 0.010571319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023648793 RMS 0.003824483 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= -9.18D-03 DEPred=-7.35D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 2.5640D+00 2.0573D+00 Trust test= 1.25D+00 RLast= 6.86D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00550 0.00646 0.01016 0.01252 0.01354 Eigenvalues --- 0.02069 0.02157 0.02721 0.02916 0.03004 Eigenvalues --- 0.03475 0.03936 0.04072 0.04145 0.04252 Eigenvalues --- 0.04452 0.05007 0.05048 0.05609 0.06817 Eigenvalues --- 0.06904 0.07181 0.07861 0.08294 0.08351 Eigenvalues --- 0.08926 0.09893 0.10794 0.11942 0.12087 Eigenvalues --- 0.14234 0.15068 0.15332 0.15731 0.20288 Eigenvalues --- 0.21114 0.21804 0.24507 0.24939 0.25027 Eigenvalues --- 0.27980 0.28545 0.30391 0.31765 0.32370 Eigenvalues --- 0.35133 0.35324 0.35345 0.35361 0.36012 Eigenvalues --- 0.36690 0.36722 0.36879 0.36900 0.38023 Eigenvalues --- 0.43259 0.43542 0.45855 0.54149 0.54533 Eigenvalues --- 0.59145 1.11842 1.12963 RFO step: Lambda=-1.47848185D-02 EMin= 5.50161862D-03 Quartic linear search produced a step of 0.42364. Iteration 1 RMS(Cart)= 0.06428618 RMS(Int)= 0.00374426 Iteration 2 RMS(Cart)= 0.00373202 RMS(Int)= 0.00208401 Iteration 3 RMS(Cart)= 0.00001107 RMS(Int)= 0.00208399 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00208399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62971 0.00199 0.00375 0.01010 0.01290 2.64261 R2 2.81107 -0.00027 0.00291 0.01661 0.02003 2.83110 R3 2.25388 -0.00162 0.00029 0.00540 0.00569 2.25957 R4 2.64165 0.00117 0.00142 0.00975 0.01017 2.65183 R5 2.78109 0.00358 -0.00479 0.02817 0.02356 2.80465 R6 2.25581 -0.00242 0.00209 0.01811 0.02020 2.27601 R7 2.63547 0.01939 0.00731 0.04943 0.05338 2.68884 R8 2.03152 -0.00587 0.00556 -0.00514 0.00042 2.03195 R9 3.95481 -0.02340 -0.04112 -0.15864 -0.20047 3.75434 R10 2.01950 0.00002 0.00207 0.00130 0.00336 2.02287 R11 3.86259 -0.02365 -0.02744 -0.13894 -0.16849 3.69410 R12 2.63947 0.01499 0.01130 0.04333 0.05554 2.69501 R13 2.57760 -0.00630 -0.01106 -0.02768 -0.03642 2.54118 R14 2.02611 0.00000 -0.00034 -0.00084 -0.00118 2.02493 R15 2.02919 0.00019 -0.00069 -0.00152 -0.00220 2.02699 R16 2.85922 0.00607 -0.00438 0.02866 0.02582 2.88504 R17 2.64673 0.01443 0.01178 0.03862 0.05152 2.69825 R18 2.02970 0.00030 -0.00088 -0.00075 -0.00163 2.02807 R19 2.86606 0.00566 -0.00205 0.02765 0.02562 2.89168 R20 2.02704 0.00004 0.00093 0.00110 0.00203 2.02907 R21 2.04572 -0.00082 0.00102 -0.00042 0.00061 2.04632 R22 2.05051 -0.00008 -0.00016 0.00108 0.00092 2.05143 R23 2.93682 0.00373 0.00531 0.01521 0.02282 2.95964 R24 2.04847 -0.00131 0.00103 -0.00278 -0.00175 2.04672 R25 2.04981 -0.00003 -0.00022 0.00016 -0.00006 2.04975 A1 1.85466 0.00157 -0.00217 0.00575 0.00153 1.85619 A2 2.13777 -0.00064 -0.00031 -0.00157 -0.00429 2.13348 A3 2.29016 -0.00083 0.00269 0.00065 0.00095 2.29111 A4 1.94251 0.00246 0.00221 -0.00698 -0.00644 1.93607 A5 1.84967 0.00089 -0.00018 0.00610 0.00431 1.85398 A6 2.13547 -0.00084 0.00032 -0.00679 -0.00755 2.12792 A7 2.29803 -0.00004 0.00010 0.00124 0.00030 2.29834 A8 1.89461 -0.00340 0.00183 -0.01556 -0.01392 1.88069 A9 2.08362 0.00131 -0.00207 -0.00343 -0.01087 2.07275 A10 1.63877 0.00423 -0.00321 0.02851 0.02613 1.66490 A11 2.18325 0.00046 -0.01371 -0.02160 -0.03708 2.14617 A12 1.87449 0.00041 -0.00923 -0.00803 -0.01867 1.85582 A13 1.65773 -0.00095 0.03834 0.05670 0.09597 1.75370 A14 1.87097 -0.00192 -0.00149 -0.00594 -0.00744 1.86354 A15 2.08212 -0.00037 -0.00085 -0.02061 -0.02670 2.05542 A16 1.70024 0.00381 -0.02166 -0.00008 -0.02105 1.67919 A17 2.16938 0.00075 -0.02178 -0.02783 -0.05701 2.11237 A18 1.89617 -0.00059 0.00598 0.00202 0.00535 1.90152 A19 1.65181 -0.00031 0.05478 0.08266 0.14140 1.79321 A20 2.05606 0.00026 -0.00991 -0.01836 -0.03091 2.02515 A21 2.10133 -0.00016 0.00724 0.01716 0.02419 2.12551 A22 2.09307 0.00023 -0.00424 -0.00104 -0.00427 2.08880 A23 1.77970 -0.00037 0.02603 0.02664 0.05567 1.83536 A24 1.74132 0.00030 -0.04173 -0.04262 -0.08690 1.65442 A25 1.68244 0.00092 0.03338 0.06608 0.10205 1.78449 A26 2.06015 -0.00040 -0.00147 -0.00642 -0.00526 2.05489 A27 2.03723 0.00121 -0.01796 -0.01447 -0.04242 1.99482 A28 2.04910 -0.00127 0.01024 -0.00572 0.00835 2.05745 A29 1.76678 0.00039 0.02548 0.03164 0.06077 1.82755 A30 1.75889 -0.00020 -0.01748 -0.01731 -0.03686 1.72203 A31 1.70452 0.00066 0.02063 0.04467 0.06716 1.77168 A32 2.05774 -0.00067 -0.00556 -0.01085 -0.01549 2.04224 A33 2.04159 0.00108 -0.02026 -0.01829 -0.04675 1.99484 A34 2.03229 -0.00089 0.01022 -0.00430 0.00712 2.03942 A35 2.06456 -0.00177 -0.00389 -0.01743 -0.02360 2.04096 A36 2.08999 0.00125 -0.00686 -0.00178 -0.00823 2.08177 A37 2.09054 0.00088 0.00317 0.01724 0.02056 2.11110 A38 1.92910 0.00072 0.01015 0.01827 0.02888 1.95798 A39 1.87191 0.00074 -0.00206 0.01011 0.00712 1.87903 A40 1.95338 -0.00211 -0.00556 -0.02741 -0.03433 1.91905 A41 1.87194 -0.00067 0.00467 0.00047 0.00489 1.87683 A42 1.93766 0.00058 0.00662 0.00342 0.01223 1.94989 A43 1.89650 0.00082 -0.01375 -0.00387 -0.01913 1.87737 A44 1.94871 0.00058 -0.00754 -0.01357 -0.02452 1.92419 A45 1.92759 -0.00019 0.00912 0.00902 0.01887 1.94646 A46 1.88033 -0.00028 0.00186 0.00826 0.01040 1.89074 A47 1.94274 -0.00052 0.00771 0.00062 0.01136 1.95410 A48 1.89903 0.00009 -0.01307 -0.00908 -0.02316 1.87587 A49 1.86204 0.00032 0.00212 0.00559 0.00713 1.86917 D1 -0.14243 -0.00259 0.00086 -0.10124 -0.09987 -0.24230 D2 2.96567 0.00017 -0.03236 0.03259 0.00032 2.96600 D3 0.07518 0.00125 -0.00014 0.06220 0.06141 0.13660 D4 2.66203 -0.00089 -0.04869 -0.03026 -0.08026 2.58177 D5 -1.88297 0.00092 0.00248 0.06164 0.06550 -1.81747 D6 -3.02886 -0.00185 0.03699 -0.08784 -0.05122 -3.08008 D7 -0.44202 -0.00398 -0.01156 -0.18030 -0.19289 -0.63491 D8 1.29617 -0.00218 0.03961 -0.08840 -0.04714 1.24904 D9 0.15088 0.00260 -0.00116 0.09902 0.09765 0.24853 D10 -2.98537 0.00101 0.01483 0.00434 0.01891 -2.96646 D11 -0.09848 -0.00133 0.00130 -0.05587 -0.05449 -0.15297 D12 -2.75554 0.00161 0.03274 0.02495 0.05711 -2.69843 D13 1.81819 0.00007 -0.00947 -0.05663 -0.06747 1.75072 D14 3.03707 0.00047 -0.01679 0.05117 0.03498 3.07205 D15 0.38001 0.00341 0.01465 0.13199 0.14659 0.52660 D16 -1.32944 0.00186 -0.02756 0.05041 0.02200 -1.30744 D17 0.01454 0.00005 -0.00076 -0.00378 -0.00424 0.01029 D18 -2.53744 0.00283 0.04355 0.09108 0.13016 -2.40728 D19 1.83496 0.00330 -0.02343 -0.00559 -0.02903 1.80593 D20 2.63711 -0.00291 -0.03059 -0.08392 -0.11214 2.52497 D21 0.08513 -0.00013 0.01372 0.01094 0.02227 0.10740 D22 -1.82566 0.00034 -0.05326 -0.08574 -0.13692 -1.96258 D23 -1.73751 -0.00357 0.00584 -0.02662 -0.02092 -1.75843 D24 1.99369 -0.00079 0.05015 0.06824 0.11349 2.10718 D25 0.08290 -0.00032 -0.01683 -0.02844 -0.04571 0.03720 D26 -1.04151 0.00297 0.01399 0.04158 0.05752 -0.98399 D27 1.08092 0.00252 0.00748 0.02841 0.03710 1.11802 D28 -3.12021 0.00151 0.01949 0.03007 0.04763 -3.07258 D29 0.89279 0.00096 0.01288 0.03375 0.04823 0.94102 D30 3.01522 0.00051 0.00637 0.02058 0.02781 3.04303 D31 -1.18591 -0.00050 0.01838 0.02224 0.03833 -1.14758 D32 -3.13541 0.00117 0.01227 0.03376 0.04668 -3.08873 D33 -1.01299 0.00073 0.00575 0.02059 0.02627 -0.98672 D34 1.06907 -0.00029 0.01776 0.02225 0.03679 1.10586 D35 0.90652 -0.00152 0.01230 0.01393 0.02614 0.93266 D36 -1.21512 -0.00087 0.01502 0.02074 0.03598 -1.17915 D37 2.99322 -0.00007 0.00228 0.01671 0.01956 3.01278 D38 -1.03106 -0.00084 0.02117 0.01990 0.04145 -0.98961 D39 3.13049 -0.00019 0.02388 0.02671 0.05129 -3.10141 D40 1.05564 0.00061 0.01115 0.02267 0.03488 1.09052 D41 3.00746 -0.00131 0.01949 0.00925 0.02547 3.03292 D42 0.88581 -0.00065 0.02220 0.01606 0.03531 0.92112 D43 -1.18903 0.00014 0.00947 0.01203 0.01889 -1.17014 D44 -1.07875 -0.00028 0.00124 -0.00557 -0.00607 -1.08482 D45 -2.96414 -0.00024 0.03528 0.03137 0.06593 -2.89821 D46 0.72849 0.00100 0.05007 0.08199 0.12936 0.85785 D47 1.79061 0.00110 -0.03241 -0.01500 -0.04851 1.74210 D48 -0.09478 0.00113 0.00163 0.02194 0.02349 -0.07129 D49 -2.68534 0.00237 0.01642 0.07256 0.08692 -2.59842 D50 0.02670 0.00008 0.00380 0.00364 0.00671 0.03341 D51 2.87478 0.00158 -0.02908 -0.00084 -0.02868 2.84610 D52 -2.84399 -0.00122 0.03599 0.01006 0.04347 -2.80052 D53 0.00409 0.00028 0.00311 0.00557 0.00807 0.01216 D54 -1.03248 0.00005 -0.01687 -0.01292 -0.02949 -1.06196 D55 -3.06773 0.00005 -0.02659 -0.02907 -0.05577 -3.12350 D56 1.13700 -0.00020 -0.00482 -0.01486 -0.01772 1.11928 D57 -2.89759 -0.00037 -0.06201 -0.07671 -0.13747 -3.03505 D58 1.35034 -0.00037 -0.07173 -0.09285 -0.16375 1.18659 D59 -0.72811 -0.00061 -0.04997 -0.07864 -0.12570 -0.85381 D60 0.79148 0.00059 -0.04403 -0.02622 -0.06952 0.72196 D61 -1.24378 0.00059 -0.05374 -0.04236 -0.09581 -1.33958 D62 2.96096 0.00034 -0.03198 -0.02815 -0.05776 2.90320 D63 1.08557 0.00077 -0.02181 -0.01779 -0.03903 1.04654 D64 -1.76242 -0.00079 0.01234 -0.01002 0.00213 -1.76028 D65 2.98296 0.00051 -0.02869 -0.02291 -0.05182 2.93114 D66 0.13497 -0.00105 0.00546 -0.01513 -0.01066 0.12432 D67 -0.74160 -0.00060 -0.05517 -0.08225 -0.13476 -0.87636 D68 2.69360 -0.00216 -0.02101 -0.07447 -0.09360 2.60000 D69 -1.20949 -0.00019 0.01186 0.01669 0.02617 -1.18332 D70 0.96208 -0.00058 0.02313 0.01432 0.03676 0.99884 D71 2.98953 -0.00046 0.03145 0.03060 0.06213 3.05166 D72 0.65443 0.00096 0.04851 0.07357 0.11881 0.77323 D73 2.82599 0.00056 0.05979 0.07120 0.12940 2.95539 D74 -1.42974 0.00068 0.06811 0.08748 0.15477 -1.27497 D75 -3.06160 -0.00008 0.01810 0.01299 0.02846 -3.03314 D76 -0.89003 -0.00047 0.02938 0.01063 0.03905 -0.85098 D77 1.13742 -0.00035 0.03770 0.02691 0.06442 1.20184 D78 0.05049 0.00003 0.00054 0.00221 0.00241 0.05290 D79 -2.11257 0.00023 -0.01153 -0.00002 -0.01232 -2.12489 D80 2.12356 0.00009 -0.01073 -0.00163 -0.01328 2.11029 D81 2.21518 -0.00016 0.01458 0.00844 0.02360 2.23878 D82 0.05212 0.00005 0.00252 0.00621 0.00887 0.06098 D83 -1.99493 -0.00010 0.00331 0.00460 0.00791 -1.98702 D84 -2.01339 -0.00014 0.01588 0.00865 0.02484 -1.98855 D85 2.10674 0.00007 0.00381 0.00642 0.01011 2.11685 D86 0.05969 -0.00008 0.00461 0.00480 0.00915 0.06884 Item Value Threshold Converged? Maximum Force 0.023649 0.000450 NO RMS Force 0.003824 0.000300 NO Maximum Displacement 0.300501 0.001800 NO RMS Displacement 0.064569 0.001200 NO Predicted change in Energy=-1.133099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921482 -1.610210 -0.147714 2 8 0 1.635754 -0.411552 -0.055102 3 6 0 0.778453 0.693183 -0.172613 4 6 0 -0.599468 0.168796 -0.002086 5 6 0 -0.525129 -1.252114 0.005757 6 1 0 -1.417154 0.709485 -0.443931 7 1 0 -1.244249 -1.845205 -0.520533 8 8 0 1.198707 1.814815 -0.298878 9 8 0 1.464976 -2.670285 -0.250572 10 6 0 0.317408 0.116290 2.570703 11 6 0 -0.779016 0.729279 1.895449 12 6 0 -0.706131 -1.887091 1.845707 13 6 0 0.339244 -1.228233 2.561151 14 1 0 1.210395 0.659776 2.806100 15 1 0 -0.712149 1.779041 1.685508 16 1 0 -0.586568 -2.938443 1.666425 17 1 0 1.251914 -1.740287 2.801462 18 6 0 -2.145378 0.162196 2.272642 19 1 0 -2.941361 0.575884 1.666114 20 1 0 -2.343038 0.437737 3.303891 21 6 0 -2.113715 -1.401926 2.199072 22 1 0 -2.852726 -1.790011 1.508916 23 1 0 -2.367576 -1.779600 3.183677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398407 0.000000 3 C 2.307963 1.403286 0.000000 4 C 2.345071 2.309942 1.484159 0.000000 5 C 1.498156 2.319410 2.348472 1.422875 0.000000 6 H 3.307257 3.275387 2.212368 1.075260 2.201318 7 H 2.210115 3.250601 3.264320 2.177322 1.070454 8 O 3.439549 2.281917 1.204415 2.455789 3.531355 9 O 1.195711 2.273598 3.433702 3.519099 2.457119 10 C 3.276507 2.985214 2.840977 2.731787 3.026771 11 C 3.541104 3.307152 2.589188 1.986710 2.749784 12 C 2.588343 3.357785 3.596585 2.766295 1.954834 13 C 2.796938 3.031944 3.370195 3.066441 2.697731 14 H 3.736485 3.084663 3.010053 3.376769 3.809106 15 H 4.185269 3.652542 2.617938 2.335285 3.470510 16 H 2.707309 3.779888 4.293490 3.526901 2.367552 17 H 2.970479 3.173772 3.871830 3.864207 3.348457 18 C 4.290126 4.477112 3.848378 2.750321 3.124780 19 H 4.794845 4.988747 4.151108 2.903976 3.454930 20 H 5.173467 5.275880 4.679214 3.747245 4.127721 21 C 3.842293 4.485606 4.287075 3.099227 2.712320 22 H 4.125700 4.949015 4.709486 3.346225 2.822504 23 H 4.684525 5.328030 5.222724 4.131772 3.711069 6 7 8 9 10 6 H 0.000000 7 H 2.561681 0.000000 8 O 2.843506 4.406009 0.000000 9 O 4.446000 2.844914 4.493257 0.000000 10 C 3.528258 3.980198 3.449082 4.128136 0.000000 11 C 2.424935 3.561092 3.147197 4.604122 1.426138 12 C 3.534149 2.427018 4.683136 3.117930 2.363638 13 C 3.983744 3.519216 4.263635 3.354485 1.344734 14 H 4.179616 4.833911 3.312874 4.527401 1.071548 15 H 2.485054 4.276085 2.755075 5.318344 2.146695 16 H 4.295447 2.531896 5.444547 2.820571 3.311538 17 H 4.863938 4.156620 4.717381 3.197687 2.091274 18 C 2.865241 3.555773 4.530647 5.236814 2.481182 19 H 2.606405 3.677403 4.747242 5.798889 3.413076 20 H 3.870049 4.587524 5.236434 6.065886 2.778285 21 C 3.453798 2.889415 5.249697 4.518465 2.890234 22 H 3.481661 2.590156 5.716380 4.744811 3.848522 23 H 4.500932 3.871349 6.145436 5.222629 3.343543 11 12 13 14 15 11 C 0.000000 12 C 2.617857 0.000000 13 C 2.350643 1.427853 0.000000 14 H 2.189035 3.328957 2.093677 0.000000 15 H 1.072636 3.669635 3.303919 2.490915 0.000000 16 H 3.679901 1.073210 2.140673 4.180325 4.719194 17 H 3.323296 2.183795 1.073738 2.400426 4.181933 18 C 1.526696 2.540331 2.861797 3.434148 2.238986 19 H 2.179876 3.330879 3.849455 4.306238 2.533248 20 H 2.124822 3.195401 3.243726 3.594994 2.660462 21 C 2.532912 1.530210 2.485615 3.958385 3.513785 22 H 3.285802 2.175022 3.407560 4.918647 4.165499 23 H 3.236901 2.135911 2.831682 4.346838 4.201056 16 17 18 19 20 16 H 0.000000 17 H 2.470608 0.000000 18 C 3.522975 3.929464 0.000000 19 H 4.230313 4.923131 1.082868 0.000000 20 H 4.143075 4.233191 1.085572 1.749111 0.000000 21 C 2.230869 3.435815 1.566172 2.209248 2.158141 22 H 2.545423 4.303628 2.212404 2.372768 2.905955 23 H 2.610931 3.639828 2.156370 2.860163 2.220729 21 22 23 21 C 0.000000 22 H 1.083079 0.000000 23 H 1.084680 1.743646 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 -1.393675 1.172774 -0.230755 2 8 0 -1.939245 0.034849 0.371758 3 6 0 -1.456931 -1.134316 -0.236222 4 6 0 -0.288866 -0.724440 -1.054973 5 6 0 -0.244604 0.697700 -1.066464 6 1 0 -0.015761 -1.325200 -1.903904 7 1 0 -0.025959 1.235715 -1.965689 8 8 0 -1.926529 -2.217153 0.003689 9 8 0 -1.794430 2.274161 0.006030 10 6 0 0.759554 -0.622128 1.465545 11 6 0 1.077719 -1.315263 0.260470 12 6 0 1.163570 1.298806 0.148893 13 6 0 0.825946 0.719804 1.409659 14 1 0 0.220767 -1.093957 2.262602 15 1 0 0.818212 -2.354201 0.198746 16 1 0 1.024611 2.358005 0.046093 17 1 0 0.345717 1.301568 2.173756 18 6 0 2.378471 -0.863828 -0.399113 19 1 0 2.533630 -1.334719 -1.361813 20 1 0 3.197112 -1.164029 0.247548 21 6 0 2.409246 0.698367 -0.506322 22 1 0 2.519294 1.031977 -1.530848 23 1 0 3.281428 1.045122 0.037361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546851 0.9235542 0.6883811 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 831.5705613696 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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.003145 0.004643 0.007918 Ang= -1.11 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) = -605.633598882 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003598890 -0.000565953 -0.003307773 2 8 -0.006482589 0.001262231 -0.008090118 3 6 0.013080277 0.013230204 -0.002912763 4 6 -0.005222929 0.036069468 0.051445398 5 6 0.005223847 -0.038756356 0.043883396 6 1 0.004590620 -0.002277684 -0.000930001 7 1 0.000758439 -0.002350284 0.000056168 8 8 -0.009420327 -0.021040460 0.002010551 9 8 -0.004635854 0.007290702 0.000581093 10 6 0.014161749 -0.014263737 -0.004024924 11 6 -0.011511778 0.004984961 -0.051752202 12 6 -0.015526642 0.002770858 -0.049277494 13 6 0.020515648 0.013037984 -0.002034011 14 1 -0.003618682 0.003939542 0.005355690 15 1 -0.003372524 0.004167707 0.010449587 16 1 -0.002592281 -0.002766236 0.005472521 17 1 -0.004252841 -0.003450468 0.004689925 18 6 -0.000040233 -0.001594000 0.001764915 19 1 0.002897003 -0.000352134 -0.001615096 20 1 0.000095612 0.002583402 -0.002144927 21 6 -0.001705571 -0.000547286 0.003399812 22 1 0.002520646 0.001231606 -0.001589382 23 1 0.000939520 -0.002604067 -0.001430366 ------------------------------------------------------------------- Cartesian Forces: Max 0.051752202 RMS 0.014960820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042247473 RMS 0.006170279 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= -1.39D-02 DEPred=-1.13D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 3.4599D+00 2.2842D+00 Trust test= 1.23D+00 RLast= 7.61D-01 DXMaxT set to 2.28D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00571 0.01029 0.01286 0.01355 Eigenvalues --- 0.02189 0.02524 0.02962 0.03044 0.03286 Eigenvalues --- 0.03507 0.03877 0.04066 0.04255 0.04487 Eigenvalues --- 0.04919 0.05139 0.05347 0.06277 0.06505 Eigenvalues --- 0.06706 0.07024 0.07561 0.08028 0.08135 Eigenvalues --- 0.09016 0.09502 0.10232 0.11468 0.11731 Eigenvalues --- 0.13840 0.14242 0.15170 0.16183 0.19303 Eigenvalues --- 0.21305 0.21633 0.22279 0.24875 0.25004 Eigenvalues --- 0.25692 0.28234 0.30716 0.31163 0.32445 Eigenvalues --- 0.35313 0.35324 0.35336 0.35363 0.36679 Eigenvalues --- 0.36690 0.36874 0.36889 0.37795 0.39777 Eigenvalues --- 0.43127 0.45730 0.49014 0.52355 0.54536 Eigenvalues --- 0.58987 1.12949 1.22833 RFO step: Lambda=-2.49645389D-02 EMin= 2.61466800D-03 Quartic linear search produced a step of 0.61233. Iteration 1 RMS(Cart)= 0.06215090 RMS(Int)= 0.01646416 Iteration 2 RMS(Cart)= 0.02538934 RMS(Int)= 0.00312065 Iteration 3 RMS(Cart)= 0.00011313 RMS(Int)= 0.00311942 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00311942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64261 -0.00176 0.00790 0.00891 0.01478 2.65738 R2 2.83110 -0.00398 0.01226 0.01381 0.02669 2.85779 R3 2.25957 -0.00862 0.00348 0.00145 0.00494 2.26450 R4 2.65183 -0.00450 0.00623 0.00431 0.00862 2.66045 R5 2.80465 -0.00205 0.01443 0.02792 0.04306 2.84772 R6 2.27601 -0.02309 0.01237 0.01002 0.02239 2.29841 R7 2.68884 0.02440 0.03268 0.07915 0.10619 2.79503 R8 2.03195 -0.00425 0.00026 -0.01333 -0.01307 2.01887 R9 3.75434 -0.04046 -0.12276 -0.23307 -0.35719 3.39715 R10 2.02287 0.00077 0.00206 0.00163 0.00369 2.02656 R11 3.69410 -0.04225 -0.10317 -0.21902 -0.32556 3.36854 R12 2.69501 0.01379 0.03401 0.06469 0.09981 2.79482 R13 2.54118 -0.00071 -0.02230 -0.03982 -0.05776 2.48342 R14 2.02493 0.00016 -0.00072 -0.00095 -0.00167 2.02326 R15 2.02699 0.00182 -0.00135 0.00055 -0.00080 2.02618 R16 2.88504 -0.00170 0.01581 0.03234 0.05043 2.93547 R17 2.69825 0.01644 0.03155 0.06007 0.09407 2.79232 R18 2.02807 0.00151 -0.00100 0.00100 0.00000 2.02808 R19 2.89168 -0.00131 0.01569 0.03283 0.04850 2.94017 R20 2.02907 -0.00092 0.00124 -0.00002 0.00122 2.03029 R21 2.04632 -0.00136 0.00037 -0.00329 -0.00292 2.04340 R22 2.05143 -0.00140 0.00056 -0.00039 0.00017 2.05161 R23 2.95964 0.00359 0.01397 0.01664 0.03430 2.99394 R24 2.04672 -0.00115 -0.00107 -0.00520 -0.00627 2.04045 R25 2.04975 -0.00061 -0.00004 -0.00059 -0.00063 2.04912 A1 1.85619 0.00187 0.00094 0.01140 0.01070 1.86689 A2 2.13348 0.00009 -0.00263 -0.00412 -0.00815 2.12533 A3 2.29111 -0.00182 0.00058 -0.00567 -0.00622 2.28489 A4 1.93607 0.00464 -0.00394 0.00490 -0.00170 1.93437 A5 1.85398 0.00155 0.00264 0.00952 0.01111 1.86510 A6 2.12792 0.00108 -0.00462 -0.00454 -0.00997 2.11795 A7 2.29834 -0.00239 0.00019 -0.00303 -0.00343 2.29491 A8 1.88069 -0.00380 -0.00852 -0.01681 -0.02569 1.85500 A9 2.07275 0.00014 -0.00666 -0.01489 -0.03409 2.03866 A10 1.66490 0.00650 0.01600 0.05020 0.06744 1.73235 A11 2.14617 0.00061 -0.02270 -0.02426 -0.05097 2.09520 A12 1.85582 0.00321 -0.01143 -0.00142 -0.01458 1.84124 A13 1.75370 -0.00404 0.05877 0.04163 0.10246 1.85617 A14 1.86354 -0.00393 -0.00455 -0.01049 -0.01469 1.84885 A15 2.05542 -0.00078 -0.01635 -0.02938 -0.05666 1.99876 A16 1.67919 0.00817 -0.01289 0.03293 0.02056 1.69975 A17 2.11237 0.00240 -0.03491 -0.02113 -0.06557 2.04680 A18 1.90152 -0.00010 0.00328 -0.00072 -0.00121 1.90031 A19 1.79321 -0.00416 0.08658 0.04988 0.14260 1.93581 A20 2.02515 0.00031 -0.01893 -0.01218 -0.03429 1.99086 A21 2.12551 -0.00277 0.01481 0.00944 0.02501 2.15053 A22 2.08880 0.00355 -0.00261 0.00768 0.00746 2.09626 A23 1.83536 -0.00115 0.03409 0.01050 0.04747 1.88284 A24 1.65442 0.00656 -0.05321 -0.00334 -0.05949 1.59493 A25 1.78449 -0.00448 0.06249 0.06093 0.12735 1.91184 A26 2.05489 -0.00041 -0.00322 -0.01255 -0.01314 2.04175 A27 1.99482 0.00117 -0.02597 -0.01447 -0.05532 1.93950 A28 2.05745 -0.00144 0.00511 -0.01457 -0.00653 2.05092 A29 1.82755 -0.00050 0.03721 0.01470 0.05688 1.88443 A30 1.72203 0.00314 -0.02257 0.00226 -0.02278 1.69925 A31 1.77168 -0.00261 0.04112 0.04641 0.08974 1.86143 A32 2.04224 -0.00046 -0.00949 -0.00959 -0.01887 2.02337 A33 1.99484 0.00136 -0.02862 -0.01487 -0.05594 1.93890 A34 2.03942 -0.00100 0.00436 -0.01709 -0.01200 2.02741 A35 2.04096 -0.00127 -0.01445 -0.02206 -0.03813 2.00282 A36 2.08177 0.00419 -0.00504 0.01147 0.00759 2.08936 A37 2.11110 -0.00172 0.01259 0.01527 0.02852 2.13962 A38 1.95798 -0.00217 0.01769 0.00555 0.02320 1.98118 A39 1.87903 -0.00133 0.00436 0.01501 0.01861 1.89765 A40 1.91905 0.00204 -0.02102 -0.02859 -0.05031 1.86874 A41 1.87683 0.00053 0.00299 -0.00359 -0.00112 1.87571 A42 1.94989 0.00070 0.00749 -0.00217 0.00869 1.95858 A43 1.87737 0.00020 -0.01171 0.01584 0.00157 1.87894 A44 1.92419 0.00090 -0.01501 -0.01055 -0.02980 1.89440 A45 1.94646 -0.00174 0.01155 -0.00108 0.01129 1.95775 A46 1.89074 -0.00101 0.00637 0.00853 0.01561 1.90635 A47 1.95410 0.00054 0.00695 -0.00786 0.00346 1.95756 A48 1.87587 0.00072 -0.01418 0.00904 -0.00682 1.86905 A49 1.86917 0.00061 0.00437 0.00344 0.00698 1.87615 D1 -0.24230 0.00065 -0.06115 -0.00474 -0.06440 -0.30669 D2 2.96600 -0.00125 0.00020 -0.02675 -0.02494 2.94106 D3 0.13660 -0.00128 0.03761 -0.00224 0.03394 0.17054 D4 2.58177 -0.00299 -0.04914 -0.08025 -0.12760 2.45417 D5 -1.81747 -0.00325 0.04011 -0.01111 0.03138 -1.78609 D6 -3.08008 0.00098 -0.03136 0.02272 -0.01046 -3.09054 D7 -0.63491 -0.00073 -0.11811 -0.05529 -0.17200 -0.80691 D8 1.24904 -0.00100 -0.02886 0.01385 -0.01303 1.23601 D9 0.24853 -0.00053 0.05979 0.00809 0.06683 0.31536 D10 -2.96646 0.00227 0.01158 0.03231 0.04241 -2.92404 D11 -0.15297 0.00074 -0.03337 -0.00744 -0.04015 -0.19312 D12 -2.69843 0.00497 0.03497 0.08088 0.11321 -2.58522 D13 1.75072 0.00578 -0.04131 0.00615 -0.03716 1.71356 D14 3.07205 -0.00269 0.02142 -0.03498 -0.01202 3.06003 D15 0.52660 0.00154 0.08976 0.05334 0.14133 0.66793 D16 -1.30744 0.00236 0.01347 -0.02139 -0.00904 -1.31647 D17 0.01029 0.00025 -0.00260 0.00569 0.00341 0.01371 D18 -2.40728 0.00369 0.07970 0.09062 0.16511 -2.24217 D19 1.80593 0.00775 -0.01777 0.03808 0.01987 1.82579 D20 2.52497 -0.00450 -0.06866 -0.08313 -0.14851 2.37647 D21 0.10740 -0.00106 0.01364 0.00180 0.01319 0.12059 D22 -1.96258 0.00300 -0.08384 -0.05074 -0.13205 -2.09463 D23 -1.75843 -0.00683 -0.01281 -0.04343 -0.05638 -1.81481 D24 2.10718 -0.00339 0.06949 0.04150 0.10532 2.21250 D25 0.03720 0.00067 -0.02799 -0.01104 -0.03992 -0.00272 D26 -0.98399 0.00079 0.03522 0.02294 0.06097 -0.92302 D27 1.11802 0.00245 0.02272 0.01102 0.03575 1.15378 D28 -3.07258 0.00191 0.02916 0.00826 0.03622 -3.03637 D29 0.94102 -0.00032 0.02953 0.02221 0.05366 0.99469 D30 3.04303 0.00134 0.01703 0.01030 0.02845 3.07149 D31 -1.14758 0.00080 0.02347 0.00754 0.02892 -1.11866 D32 -3.08873 -0.00022 0.02859 0.01572 0.04337 -3.04536 D33 -0.98672 0.00143 0.01608 0.00381 0.01816 -0.96856 D34 1.10586 0.00089 0.02253 0.00105 0.01862 1.12448 D35 0.93266 -0.00164 0.01600 -0.00311 0.01186 0.94451 D36 -1.17915 -0.00222 0.02203 0.00148 0.02299 -1.15616 D37 3.01278 -0.00141 0.01198 0.00532 0.01677 3.02955 D38 -0.98961 -0.00066 0.02538 -0.00491 0.01974 -0.96987 D39 -3.10141 -0.00124 0.03140 -0.00033 0.03087 -3.07054 D40 1.09052 -0.00044 0.02135 0.00352 0.02465 1.11516 D41 3.03292 -0.00087 0.01559 -0.01056 0.00317 3.03609 D42 0.92112 -0.00145 0.02162 -0.00597 0.01431 0.93543 D43 -1.17014 -0.00064 0.01157 -0.00212 0.00808 -1.16206 D44 -1.08482 0.00234 -0.00372 -0.00785 -0.01493 -1.09974 D45 -2.89821 -0.00468 0.04037 -0.00509 0.03376 -2.86446 D46 0.85785 -0.00314 0.07921 0.06424 0.13842 0.99626 D47 1.74210 0.00686 -0.02970 0.01057 -0.02060 1.72150 D48 -0.07129 -0.00016 0.01438 0.01332 0.02808 -0.04321 D49 -2.59842 0.00139 0.05322 0.08266 0.13274 -2.46568 D50 0.03341 -0.00032 0.00411 0.00161 0.00467 0.03808 D51 2.84610 0.00319 -0.01756 0.01948 0.00358 2.84968 D52 -2.80052 -0.00354 0.02662 -0.01684 0.00646 -2.79406 D53 0.01216 -0.00003 0.00494 0.00103 0.00538 0.01754 D54 -1.06196 -0.00209 -0.01806 0.00226 -0.01514 -1.07710 D55 -3.12350 -0.00065 -0.03415 -0.00605 -0.04015 3.11953 D56 1.11928 -0.00123 -0.01085 -0.01802 -0.02515 1.09413 D57 -3.03505 0.00137 -0.08417 -0.03943 -0.12076 3.12737 D58 1.18659 0.00282 -0.10027 -0.04774 -0.14578 1.04082 D59 -0.85381 0.00224 -0.07697 -0.05971 -0.13077 -0.98459 D60 0.72196 0.00254 -0.04257 0.02926 -0.01290 0.70905 D61 -1.33958 0.00398 -0.05866 0.02095 -0.03792 -1.37750 D62 2.90320 0.00340 -0.03537 0.00898 -0.02292 2.88028 D63 1.04654 0.00017 -0.02390 -0.00271 -0.02469 1.02185 D64 -1.76028 -0.00458 0.00131 -0.01997 -0.01888 -1.77916 D65 2.93114 0.00345 -0.03173 0.00492 -0.02598 2.90516 D66 0.12432 -0.00131 -0.00653 -0.01234 -0.02017 0.10415 D67 -0.87636 0.00294 -0.08252 -0.05952 -0.13708 -1.01344 D68 2.60000 -0.00181 -0.05731 -0.07679 -0.13127 2.46873 D69 -1.18332 -0.00001 0.01602 0.01645 0.02818 -1.15514 D70 0.99884 0.00009 0.02251 -0.00235 0.01879 1.01763 D71 3.05166 -0.00079 0.03804 0.00649 0.04419 3.09584 D72 0.77323 -0.00153 0.07275 0.05408 0.12098 0.89421 D73 2.95539 -0.00143 0.07923 0.03528 0.11159 3.06699 D74 -1.27497 -0.00232 0.09477 0.04413 0.13698 -1.13799 D75 -3.03314 -0.00183 0.01743 -0.00726 0.00680 -3.02634 D76 -0.85098 -0.00172 0.02391 -0.02606 -0.00259 -0.85357 D77 1.20184 -0.00261 0.03945 -0.01722 0.02281 1.22465 D78 0.05290 -0.00040 0.00148 0.00419 0.00531 0.05821 D79 -2.12489 0.00081 -0.00755 0.01922 0.01022 -2.11468 D80 2.11029 -0.00069 -0.00813 0.01388 0.00401 2.11430 D81 2.23878 -0.00119 0.01445 -0.01146 0.00438 2.24315 D82 0.06098 0.00001 0.00543 0.00357 0.00928 0.07027 D83 -1.98702 -0.00148 0.00484 -0.00177 0.00308 -1.98394 D84 -1.98855 -0.00002 0.01521 -0.00729 0.00897 -1.97958 D85 2.11685 0.00118 0.00619 0.00774 0.01388 2.13072 D86 0.06884 -0.00032 0.00560 0.00240 0.00767 0.07651 Item Value Threshold Converged? Maximum Force 0.042247 0.000450 NO RMS Force 0.006170 0.000300 NO Maximum Displacement 0.292030 0.001800 NO RMS Displacement 0.060823 0.001200 NO Predicted change in Energy=-2.345994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911310 -1.626571 -0.125373 2 8 0 1.649559 -0.436415 0.001086 3 6 0 0.815519 0.688156 -0.146402 4 6 0 -0.599412 0.213316 0.061885 5 6 0 -0.544859 -1.264742 0.063411 6 1 0 -1.363326 0.719837 -0.486958 7 1 0 -1.220267 -1.782089 -0.589455 8 8 0 1.277450 1.803360 -0.295538 9 8 0 1.447120 -2.692711 -0.235966 10 6 0 0.308663 0.111980 2.555193 11 6 0 -0.813309 0.687797 1.782586 12 6 0 -0.710030 -1.846297 1.740317 13 6 0 0.342987 -1.201736 2.552167 14 1 0 1.178949 0.671328 2.830962 15 1 0 -0.747491 1.727986 1.530972 16 1 0 -0.572690 -2.891203 1.537610 17 1 0 1.242826 -1.711584 2.843110 18 6 0 -2.179194 0.160076 2.301116 19 1 0 -3.028738 0.568240 1.771084 20 1 0 -2.284734 0.434191 3.346289 21 6 0 -2.127131 -1.421414 2.222023 22 1 0 -2.908397 -1.823763 1.594630 23 1 0 -2.290131 -1.796216 3.226396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406227 0.000000 3 C 2.316804 1.407848 0.000000 4 C 2.387997 2.341734 1.506947 0.000000 5 C 1.512278 2.346376 2.389239 1.479066 0.000000 6 H 3.287908 3.263830 2.205527 1.068342 2.216156 7 H 2.187048 3.224202 3.231538 2.188914 1.072408 8 O 3.453613 2.289770 1.216265 2.485679 3.586489 9 O 1.198323 2.277728 3.440524 3.566792 2.469150 10 C 3.251334 2.936359 2.808469 2.655458 2.972010 11 C 3.459901 3.240882 2.524693 1.797692 2.615347 12 C 2.481495 3.252745 3.508626 2.659206 1.782555 13 C 2.769963 2.966624 3.328251 3.015294 2.643132 14 H 3.753916 3.075186 2.999510 3.322670 3.791994 15 H 4.092450 3.573658 2.517505 2.115271 3.339344 16 H 2.562628 3.650381 4.192235 3.437517 2.195316 17 H 2.988147 3.141431 3.857269 3.851532 3.334998 18 C 4.316383 4.506139 3.903526 2.740931 3.115844 19 H 4.892619 5.101831 4.297609 2.991480 3.527836 20 H 5.149163 5.237080 4.677068 3.698163 4.085442 21 C 3.845059 4.490676 4.326536 3.110059 2.680996 22 H 4.193740 5.023851 4.817518 3.439536 2.871141 23 H 4.638141 5.269994 5.214684 4.112284 3.651426 6 7 8 9 10 6 H 0.000000 7 H 2.508108 0.000000 8 O 2.860832 4.379546 0.000000 9 O 4.427989 2.840624 4.499665 0.000000 10 C 3.524162 3.976674 3.453402 4.117395 0.000000 11 C 2.335460 3.448555 3.151881 4.540036 1.478955 12 C 3.460143 2.385855 4.627610 3.045555 2.352999 13 C 3.979978 3.556735 4.244202 3.348999 1.314168 14 H 4.180204 4.845075 3.326591 4.560123 1.070662 15 H 2.338303 4.127997 2.728041 5.242227 2.185398 16 H 4.214687 2.484732 5.368648 2.695293 3.291105 17 H 4.877826 4.225436 4.712446 3.238063 2.069044 18 C 2.958433 3.612056 4.625082 5.265485 2.501259 19 H 2.809862 3.790350 4.933528 5.890276 3.458503 20 H 3.952767 4.640589 5.275101 6.044568 2.730451 21 C 3.536514 2.976054 5.322448 4.520307 2.897480 22 H 3.631824 2.760751 5.852356 4.803819 3.875468 23 H 4.580227 3.963020 6.171596 5.172881 3.293243 11 12 13 14 15 11 C 0.000000 12 C 2.536550 0.000000 13 C 2.345125 1.477634 0.000000 14 H 2.251323 3.331093 2.070007 0.000000 15 H 1.072210 3.580604 3.288655 2.552973 0.000000 16 H 3.595435 1.073211 2.173037 4.175240 4.622500 17 H 3.333082 2.246764 1.074385 2.383799 4.184938 18 C 1.553385 2.549210 2.877317 3.437912 2.258592 19 H 2.218682 3.347737 3.887343 4.340345 2.570360 20 H 2.162077 3.203040 3.195592 3.509829 2.707840 21 C 2.523491 1.555873 2.501747 3.959866 3.507090 22 H 3.276073 2.203305 3.446055 4.945745 4.157943 23 H 3.230466 2.169714 2.782319 4.275471 4.204069 16 17 18 19 20 16 H 0.000000 17 H 2.528228 0.000000 18 C 3.531869 3.937904 0.000000 19 H 4.249050 4.959143 1.081322 0.000000 20 H 4.154595 4.159474 1.085663 1.747222 0.000000 21 C 2.246105 3.438976 1.584323 2.230463 2.175335 22 H 2.568697 4.336352 2.228559 2.401519 2.924999 23 H 2.645864 3.554695 2.166916 2.872999 2.233633 21 22 23 21 C 0.000000 22 H 1.079761 0.000000 23 H 1.084348 1.745186 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 -1.360614 1.193864 -0.245494 2 8 0 -1.920894 0.063798 0.376207 3 6 0 -1.470394 -1.120325 -0.237748 4 6 0 -0.233450 -0.763349 -1.020963 5 6 0 -0.166142 0.714071 -1.039232 6 1 0 -0.053062 -1.318148 -1.915956 7 1 0 -0.045992 1.188756 -1.993327 8 8 0 -1.997007 -2.192272 -0.007725 9 8 0 -1.759186 2.301090 -0.019291 10 6 0 0.718263 -0.638605 1.454948 11 6 0 1.017296 -1.286540 0.159546 12 6 0 1.096028 1.248103 0.100610 13 6 0 0.785900 0.673506 1.426152 14 1 0 0.201856 -1.132387 2.252331 15 1 0 0.727727 -2.313160 0.050762 16 1 0 0.936050 2.304341 -0.002107 17 1 0 0.334842 1.247398 2.214503 18 6 0 2.423782 -0.878977 -0.358811 19 1 0 2.688143 -1.342906 -1.299099 20 1 0 3.166148 -1.180792 0.373627 21 6 0 2.447822 0.702893 -0.443577 22 1 0 2.656034 1.054072 -1.443180 23 1 0 3.254004 1.044060 0.196334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2692333 0.9273291 0.6892380 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.4834081374 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= 3.10D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.002229 0.007442 0.005442 Ang= -1.09 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) = -605.658864765 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0027 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 0.011108625 0.000583127 -0.001181467 2 8 -0.014453527 0.002174574 -0.016301421 3 6 0.023615012 0.025519977 -0.002276388 4 6 0.004538996 0.008423385 0.061182415 5 6 0.012120016 -0.021060443 0.044313733 6 1 -0.000816222 0.001539381 -0.003823238 7 1 -0.002015134 -0.005146320 0.003331011 8 8 -0.021376405 -0.041505319 0.005227290 9 8 -0.009236495 0.014097612 0.000328514 10 6 0.005833564 0.006855584 -0.013266058 11 6 -0.008104275 0.015877157 -0.053385614 12 6 -0.020981108 -0.001782873 -0.047871495 13 6 0.014970709 -0.007233155 -0.012377906 14 1 -0.006352527 0.007605667 0.007598895 15 1 -0.004474904 0.011631062 0.025183925 16 1 -0.003576946 -0.006857342 0.014142058 17 1 -0.007571177 -0.006665708 0.005615073 18 6 0.011403387 -0.010466281 -0.004562495 19 1 0.003139264 -0.000168334 -0.004758153 20 1 0.002465024 0.003302760 -0.003626838 21 6 0.005951706 0.006912747 0.003474723 22 1 0.001535753 0.000494242 -0.004338709 23 1 0.002276664 -0.004131503 -0.002627853 ------------------------------------------------------------------- Cartesian Forces: Max 0.061182415 RMS 0.016661623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046816173 RMS 0.008286152 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= -2.53D-02 DEPred=-2.35D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-01 DXNew= 3.8416D+00 2.6074D+00 Trust test= 1.08D+00 RLast= 8.69D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01038 0.01125 0.01323 0.01473 Eigenvalues --- 0.02088 0.02212 0.03049 0.03131 0.03363 Eigenvalues --- 0.03503 0.03563 0.04045 0.04455 0.04788 Eigenvalues --- 0.05148 0.05263 0.05436 0.05486 0.06005 Eigenvalues --- 0.06589 0.06995 0.07242 0.07664 0.07775 Eigenvalues --- 0.08354 0.08787 0.09308 0.09630 0.11237 Eigenvalues --- 0.11416 0.13897 0.15251 0.15644 0.17882 Eigenvalues --- 0.19960 0.21581 0.21986 0.24784 0.24943 Eigenvalues --- 0.25270 0.28109 0.30600 0.31117 0.32720 Eigenvalues --- 0.35295 0.35324 0.35326 0.35356 0.36670 Eigenvalues --- 0.36690 0.36874 0.36888 0.37816 0.40224 Eigenvalues --- 0.41799 0.44340 0.45670 0.51382 0.53241 Eigenvalues --- 0.61698 1.12949 1.19605 RFO step: Lambda=-4.46710745D-02 EMin= 5.96175561D-03 Quartic linear search produced a step of 0.32173. Iteration 1 RMS(Cart)= 0.05124341 RMS(Int)= 0.01981194 Iteration 2 RMS(Cart)= 0.03258442 RMS(Int)= 0.00116618 Iteration 3 RMS(Cart)= 0.00018178 RMS(Int)= 0.00115411 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00115411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65738 -0.00892 0.00475 -0.00541 -0.00311 2.65427 R2 2.85779 -0.00451 0.00859 0.01252 0.02129 2.87908 R3 2.26450 -0.01670 0.00159 -0.00686 -0.00527 2.25923 R4 2.66045 -0.01336 0.00277 -0.01089 -0.00996 2.65049 R5 2.84772 -0.00766 0.01385 0.04603 0.06099 2.90871 R6 2.29841 -0.04682 0.00720 -0.01017 -0.00296 2.29545 R7 2.79503 0.01529 0.03416 0.10269 0.13870 2.93373 R8 2.01887 0.00328 -0.00421 -0.03729 -0.04149 1.97738 R9 3.39715 -0.04018 -0.11492 -0.25677 -0.37229 3.02486 R10 2.02656 0.00172 0.00119 -0.00086 0.00033 2.02688 R11 3.36854 -0.04329 -0.10474 -0.27760 -0.38223 2.98631 R12 2.79482 -0.00056 0.03211 0.07431 0.10684 2.90166 R13 2.48342 0.02234 -0.01858 0.00192 -0.01525 2.46817 R14 2.02326 0.00077 -0.00054 0.00017 -0.00036 2.02289 R15 2.02618 0.00510 -0.00026 0.00810 0.00784 2.03403 R16 2.93547 -0.01387 0.01623 0.05416 0.07040 3.00587 R17 2.79232 0.00553 0.03027 0.07176 0.10275 2.89507 R18 2.02808 0.00355 0.00000 0.00682 0.00682 2.03490 R19 2.94017 -0.01219 0.01560 0.04421 0.05941 2.99958 R20 2.03029 -0.00166 0.00039 -0.00230 -0.00191 2.02839 R21 2.04340 -0.00020 -0.00094 -0.00554 -0.00648 2.03693 R22 2.05161 -0.00290 0.00006 -0.00242 -0.00237 2.04924 R23 2.99394 -0.00046 0.01104 0.00809 0.01849 3.01243 R24 2.04045 0.00123 -0.00202 -0.00687 -0.00889 2.03156 R25 2.04912 -0.00135 -0.00020 -0.00168 -0.00188 2.04724 A1 1.86689 0.00306 0.00344 0.02212 0.02589 1.89277 A2 2.12533 0.00085 -0.00262 -0.00308 -0.00615 2.11918 A3 2.28489 -0.00348 -0.00200 -0.01906 -0.02132 2.26357 A4 1.93437 0.00306 -0.00055 0.00335 0.00153 1.93590 A5 1.86510 0.00416 0.00357 0.02234 0.02762 1.89272 A6 2.11795 0.00279 -0.00321 -0.00667 -0.01089 2.10706 A7 2.29491 -0.00641 -0.00110 -0.01455 -0.01651 2.27840 A8 1.85500 -0.00362 -0.00827 -0.03445 -0.04434 1.81067 A9 2.03866 -0.00157 -0.01097 -0.01372 -0.02972 2.00894 A10 1.73235 0.00795 0.02170 0.08473 0.10629 1.83864 A11 2.09520 -0.00017 -0.01640 0.00930 -0.00998 2.08523 A12 1.84124 0.00718 -0.00469 0.03791 0.03355 1.87479 A13 1.85617 -0.00704 0.03297 -0.06209 -0.02743 1.82874 A14 1.84885 -0.00573 -0.00473 -0.01208 -0.01655 1.83230 A15 1.99876 -0.00140 -0.01823 -0.02137 -0.04261 1.95615 A16 1.69975 0.01274 0.00661 0.10488 0.11078 1.81053 A17 2.04680 0.00366 -0.02110 0.02730 0.00269 2.04949 A18 1.90031 0.00153 -0.00039 -0.00291 -0.00402 1.89628 A19 1.93581 -0.00909 0.04588 -0.08095 -0.03268 1.90313 A20 1.99086 -0.00207 -0.01103 0.00938 -0.00271 1.98815 A21 2.15053 -0.00471 0.00805 -0.01300 -0.00546 2.14506 A22 2.09626 0.00866 0.00240 0.02210 0.02444 2.12070 A23 1.88284 -0.00041 0.01527 -0.04694 -0.03196 1.85087 A24 1.59493 0.01668 -0.01914 0.11016 0.09217 1.68711 A25 1.91184 -0.01412 0.04097 -0.02336 0.01907 1.93091 A26 2.04175 -0.00217 -0.00423 -0.00964 -0.01411 2.02763 A27 1.93950 0.00320 -0.01780 0.03043 0.00972 1.94922 A28 2.05092 -0.00281 -0.00210 -0.05328 -0.05776 1.99316 A29 1.88443 -0.00119 0.01830 -0.03710 -0.01881 1.86562 A30 1.69925 0.00915 -0.00733 0.05090 0.04391 1.74316 A31 1.86143 -0.00833 0.02887 -0.00142 0.02906 1.89049 A32 2.02337 -0.00162 -0.00607 -0.00595 -0.01214 2.01124 A33 1.93890 0.00312 -0.01800 0.03563 0.01496 1.95386 A34 2.02741 -0.00149 -0.00386 -0.04244 -0.04776 1.97965 A35 2.00282 -0.00009 -0.01227 -0.01073 -0.02376 1.97906 A36 2.08936 0.00739 0.00244 0.03068 0.03275 2.12211 A37 2.13962 -0.00511 0.00918 0.00143 0.00992 2.14954 A38 1.98118 -0.00463 0.00746 -0.00067 0.00692 1.98811 A39 1.89765 -0.00475 0.00599 0.00258 0.00861 1.90626 A40 1.86874 0.00853 -0.01619 -0.00424 -0.02091 1.84783 A41 1.87571 0.00277 -0.00036 -0.01679 -0.01737 1.85834 A42 1.95858 -0.00061 0.00280 -0.00454 -0.00165 1.95693 A43 1.87894 -0.00151 0.00050 0.02574 0.02666 1.90560 A44 1.89440 0.00127 -0.00959 0.01158 0.00099 1.89538 A45 1.95775 -0.00293 0.00363 -0.00532 -0.00159 1.95615 A46 1.90635 -0.00176 0.00502 -0.01046 -0.00523 1.90112 A47 1.95756 0.00157 0.00111 -0.01427 -0.01269 1.94487 A48 1.86905 0.00086 -0.00219 0.02151 0.01953 1.88857 A49 1.87615 0.00106 0.00224 -0.00208 0.00000 1.87615 D1 -0.30669 0.00210 -0.02072 0.00320 -0.01681 -0.32351 D2 2.94106 -0.00141 -0.00802 0.00449 -0.00242 2.93864 D3 0.17054 -0.00211 0.01092 -0.00711 0.00379 0.17433 D4 2.45417 -0.00315 -0.04105 0.00280 -0.03631 2.41786 D5 -1.78609 -0.00688 0.01010 -0.03873 -0.02866 -1.81475 D6 -3.09054 0.00228 -0.00337 -0.00681 -0.01049 -3.10103 D7 -0.80691 0.00124 -0.05534 0.00309 -0.05059 -0.85750 D8 1.23601 -0.00249 -0.00419 -0.03844 -0.04293 1.19307 D9 0.31536 -0.00179 0.02150 0.00041 0.02136 0.33672 D10 -2.92404 0.00279 0.01365 0.01016 0.02265 -2.90139 D11 -0.19312 0.00141 -0.01292 -0.00201 -0.01411 -0.20723 D12 -2.58522 0.00701 0.03642 0.03389 0.06762 -2.51760 D13 1.71356 0.01106 -0.01196 0.06042 0.04702 1.76058 D14 3.06003 -0.00465 -0.00387 -0.01412 -0.01644 3.04359 D15 0.66793 0.00095 0.04547 0.02177 0.06529 0.73322 D16 -1.31647 0.00500 -0.00291 0.04830 0.04469 -1.27178 D17 0.01371 0.00016 0.00110 0.00496 0.00535 0.01906 D18 -2.24217 0.00435 0.05312 0.02364 0.07503 -2.16714 D19 1.82579 0.01262 0.00639 0.11649 0.12136 1.94715 D20 2.37647 -0.00646 -0.04778 -0.04526 -0.09220 2.28427 D21 0.12059 -0.00227 0.00424 -0.02658 -0.02252 0.09807 D22 -2.09463 0.00600 -0.04249 0.06627 0.02381 -2.07082 D23 -1.81481 -0.00998 -0.01814 -0.09023 -0.10763 -1.92244 D24 2.21250 -0.00579 0.03389 -0.07155 -0.03795 2.17455 D25 -0.00272 0.00248 -0.01284 0.02129 0.00838 0.00566 D26 -0.92302 -0.00288 0.01961 -0.01677 0.00119 -0.92183 D27 1.15378 0.00109 0.01150 0.00531 0.01385 1.16763 D28 -3.03637 0.00182 0.01165 -0.01134 -0.00205 -3.03842 D29 0.99469 -0.00199 0.01727 -0.01340 0.00576 1.00045 D30 3.07149 0.00197 0.00915 0.00869 0.01843 3.08991 D31 -1.11866 0.00271 0.00930 -0.00797 0.00253 -1.11613 D32 -3.04536 -0.00206 0.01395 -0.01619 -0.00281 -3.04817 D33 -0.96856 0.00190 0.00584 0.00590 0.00986 -0.95870 D34 1.12448 0.00264 0.00599 -0.01076 -0.00604 1.11843 D35 0.94451 -0.00113 0.00381 -0.01583 -0.01064 0.93387 D36 -1.15616 -0.00308 0.00740 -0.01964 -0.01031 -1.16646 D37 3.02955 -0.00260 0.00539 0.00576 0.01263 3.04218 D38 -0.96987 -0.00051 0.00635 -0.04489 -0.03896 -1.00883 D39 -3.07054 -0.00246 0.00993 -0.04869 -0.03862 -3.10916 D40 1.11516 -0.00199 0.00793 -0.02330 -0.01569 1.09948 D41 3.03609 0.00049 0.00102 -0.01587 -0.01507 3.02103 D42 0.93543 -0.00145 0.00460 -0.01968 -0.01473 0.92069 D43 -1.16206 -0.00098 0.00260 0.00571 0.00821 -1.15385 D44 -1.09974 0.00696 -0.00480 0.01656 0.01146 -1.08828 D45 -2.86446 -0.01191 0.01086 -0.08431 -0.07418 -2.93864 D46 0.99626 -0.00871 0.04453 -0.02368 0.02021 1.01647 D47 1.72150 0.01504 -0.00663 0.08407 0.07727 1.79877 D48 -0.04321 -0.00382 0.00903 -0.01679 -0.00837 -0.05158 D49 -2.46568 -0.00063 0.04271 0.04383 0.08602 -2.37966 D50 0.03808 -0.00110 0.00150 -0.00826 -0.00683 0.03125 D51 2.84968 0.00461 0.00115 0.05791 0.06014 2.90982 D52 -2.79406 -0.00630 0.00208 -0.06650 -0.06570 -2.85976 D53 0.01754 -0.00059 0.00173 -0.00034 0.00127 0.01881 D54 -1.07710 -0.00548 -0.00487 -0.01792 -0.02275 -1.09985 D55 3.11953 -0.00275 -0.01292 0.00192 -0.01118 3.10835 D56 1.09413 -0.00307 -0.00809 -0.02730 -0.03559 1.05854 D57 3.12737 0.00207 -0.03885 0.03629 -0.00137 3.12600 D58 1.04082 0.00481 -0.04690 0.05613 0.01020 1.05102 D59 -0.98459 0.00449 -0.04207 0.02690 -0.01421 -0.99879 D60 0.70905 0.00498 -0.00415 0.07726 0.07200 0.78106 D61 -1.37750 0.00772 -0.01220 0.09710 0.08357 -1.29393 D62 2.88028 0.00739 -0.00737 0.06787 0.05916 2.93945 D63 1.02185 -0.00154 -0.00794 0.03301 0.02567 1.04753 D64 -1.77916 -0.01009 -0.00607 -0.04133 -0.04716 -1.82632 D65 2.90516 0.00807 -0.00836 0.06921 0.06144 2.96661 D66 0.10415 -0.00048 -0.00649 -0.00513 -0.01138 0.09277 D67 -1.01344 0.00750 -0.04410 0.03694 -0.00648 -1.01993 D68 2.46873 -0.00106 -0.04223 -0.03740 -0.07931 2.38942 D69 -1.15514 0.00089 0.00907 0.00442 0.01316 -1.14198 D70 1.01763 0.00180 0.00605 -0.00911 -0.00339 1.01424 D71 3.09584 0.00013 0.01422 -0.02194 -0.00781 3.08803 D72 0.89421 -0.00378 0.03892 -0.02176 0.01644 0.91065 D73 3.06699 -0.00287 0.03590 -0.03529 -0.00012 3.06687 D74 -1.13799 -0.00454 0.04407 -0.04812 -0.00454 -1.14253 D75 -3.02634 -0.00441 0.00219 -0.03644 -0.03371 -3.06005 D76 -0.85357 -0.00350 -0.00083 -0.04996 -0.05026 -0.90383 D77 1.22465 -0.00517 0.00734 -0.06280 -0.05468 1.16996 D78 0.05821 -0.00145 0.00171 -0.00001 0.00145 0.05966 D79 -2.11468 0.00031 0.00329 0.00821 0.01138 -2.10330 D80 2.11430 -0.00240 0.00129 0.00538 0.00651 2.12081 D81 2.24315 -0.00161 0.00141 -0.00690 -0.00563 2.23752 D82 0.07027 0.00015 0.00299 0.00132 0.00430 0.07456 D83 -1.98394 -0.00255 0.00099 -0.00151 -0.00058 -1.98452 D84 -1.97958 0.00048 0.00289 -0.01382 -0.01101 -1.99059 D85 2.13072 0.00224 0.00446 -0.00560 -0.00109 2.12964 D86 0.07651 -0.00047 0.00247 -0.00843 -0.00596 0.07055 Item Value Threshold Converged? Maximum Force 0.046816 0.000450 NO RMS Force 0.008286 0.000300 NO Maximum Displacement 0.302356 0.001800 NO RMS Displacement 0.056355 0.001200 NO Predicted change in Energy=-3.618997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924837 -1.632416 -0.130622 2 8 0 1.670708 -0.444128 -0.063595 3 6 0 0.833075 0.678056 -0.142981 4 6 0 -0.600293 0.241765 0.209603 5 6 0 -0.527740 -1.308939 0.195826 6 1 0 -1.356577 0.726594 -0.326958 7 1 0 -1.210923 -1.829808 -0.446347 8 8 0 1.293413 1.782599 -0.351706 9 8 0 1.454556 -2.692814 -0.286351 10 6 0 0.356098 0.111767 2.521999 11 6 0 -0.820433 0.697654 1.728122 12 6 0 -0.706376 -1.836337 1.674761 13 6 0 0.402702 -1.193474 2.513639 14 1 0 1.191729 0.699353 2.841946 15 1 0 -0.789143 1.758030 1.545981 16 1 0 -0.600459 -2.894794 1.507448 17 1 0 1.273833 -1.727092 2.843063 18 6 0 -2.218355 0.170893 2.274441 19 1 0 -3.071112 0.572374 1.751491 20 1 0 -2.328856 0.463129 3.312870 21 6 0 -2.151420 -1.419128 2.182042 22 1 0 -2.929456 -1.809053 1.550879 23 1 0 -2.305132 -1.822705 3.175595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404580 0.000000 3 C 2.312327 1.402580 0.000000 4 C 2.440149 2.387998 1.539223 0.000000 5 C 1.523543 2.376630 2.432027 1.552462 0.000000 6 H 3.287601 3.256441 2.197904 1.046385 2.259130 7 H 2.167975 3.220311 3.249514 2.257112 1.072581 8 O 3.441955 2.276768 1.214698 2.505066 3.629600 9 O 1.195532 2.270006 3.430679 3.616646 2.465178 10 C 3.225219 2.953391 2.765919 2.505745 2.865424 11 C 3.454001 3.274096 2.497098 1.600686 2.541656 12 C 2.441689 3.257400 3.463563 2.544887 1.580288 13 C 2.730826 2.968416 3.278029 2.893871 2.500262 14 H 3.787418 3.158977 3.006472 3.217135 3.740556 15 H 4.152572 3.673025 2.578862 2.029934 3.361183 16 H 2.569708 3.692173 4.188579 3.394467 2.059266 17 H 2.995591 3.201901 3.859465 3.784687 3.229300 18 C 4.349242 4.579244 3.925859 2.624253 3.060837 19 H 4.936705 5.178095 4.340837 2.931155 3.525362 20 H 5.180295 5.312263 4.689019 3.559101 4.012506 21 C 3.854512 4.538962 4.325636 3.009166 2.567788 22 H 4.208826 5.062712 4.817833 3.380810 2.802593 23 H 4.626011 5.310380 5.207216 3.995701 3.507436 6 7 8 9 10 6 H 0.000000 7 H 2.563329 0.000000 8 O 2.852755 4.396605 0.000000 9 O 4.426790 2.806271 4.478789 0.000000 10 C 3.380506 3.877673 3.453754 4.118144 0.000000 11 C 2.124062 3.356912 3.157711 4.552905 1.535490 12 C 3.316361 2.180301 4.604609 3.041239 2.375241 13 C 3.853662 3.430776 4.226177 3.345797 1.306099 14 H 4.066517 4.793982 3.373896 4.621917 1.070469 15 H 2.212181 4.125513 2.817599 5.310522 2.230330 16 H 4.129311 2.307418 5.377844 2.735251 3.314170 17 H 4.794649 4.123686 4.746037 3.280017 2.080077 18 C 2.796200 3.524260 4.671912 5.314955 2.587004 19 H 2.698770 3.749836 4.993712 5.941037 3.542825 20 H 3.776649 4.543021 5.318923 6.101522 2.820976 21 C 3.395729 2.821635 5.342079 4.551737 2.957508 22 H 3.525581 2.634900 5.861093 4.834874 3.927784 23 H 4.434699 3.783624 6.195934 5.184343 3.354328 11 12 13 14 15 11 C 0.000000 12 C 2.537118 0.000000 13 C 2.385259 1.532006 0.000000 14 H 2.299871 3.375626 2.076810 0.000000 15 H 1.076361 3.597626 3.326896 2.593102 0.000000 16 H 3.605935 1.076821 2.216583 4.232105 4.656808 17 H 3.392409 2.301758 1.073377 2.427834 4.252572 18 C 1.590637 2.583539 2.964567 3.497143 2.256613 19 H 2.254284 3.376352 3.970702 4.401935 2.579805 20 H 2.200401 3.256284 3.293100 3.559788 2.677569 21 C 2.541325 1.587310 2.585424 4.012491 3.514926 22 H 3.280696 2.226697 3.522659 4.994309 4.159933 23 H 3.263697 2.192877 2.857706 4.324366 4.216104 16 17 18 19 20 16 H 0.000000 17 H 2.580768 0.000000 18 C 3.550254 4.015104 0.000000 19 H 4.264380 5.035635 1.077895 0.000000 20 H 4.185994 4.242305 1.084411 1.732277 0.000000 21 C 2.244583 3.502021 1.594109 2.235461 2.202985 22 H 2.570010 4.398192 2.224723 2.394056 2.937370 23 H 2.614957 3.595651 2.189531 2.889845 2.290075 21 22 23 21 C 0.000000 22 H 1.075057 0.000000 23 H 1.083351 1.740595 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 -1.378631 1.171629 -0.263397 2 8 0 -1.973105 0.031316 0.301521 3 6 0 -1.439282 -1.139890 -0.255740 4 6 0 -0.088943 -0.796409 -0.909815 5 6 0 -0.070726 0.755871 -0.924997 6 1 0 0.125213 -1.322440 -1.788650 7 1 0 0.073644 1.239026 -1.871648 8 8 0 -1.985255 -2.211892 -0.087764 9 8 0 -1.828632 2.264153 -0.081224 10 6 0 0.654883 -0.627749 1.477032 11 6 0 1.023030 -1.278424 0.135830 12 6 0 1.036615 1.258136 0.084376 13 6 0 0.683402 0.677893 1.457548 14 1 0 0.184498 -1.165203 2.274393 15 1 0 0.826361 -2.333177 0.049976 16 1 0 0.905115 2.322555 -0.011864 17 1 0 0.251611 1.261561 2.248134 18 6 0 2.474305 -0.844161 -0.349292 19 1 0 2.775782 -1.293108 -1.281717 20 1 0 3.204964 -1.151819 0.390594 21 6 0 2.448876 0.747703 -0.429949 22 1 0 2.666224 1.094195 -1.424158 23 1 0 3.221346 1.132210 0.225104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2836968 0.9279223 0.6846005 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 835.1490016358 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= 3.31D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.001490 0.013333 -0.009236 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) = -605.687071447 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012095471 0.001878231 0.005386352 2 8 -0.022089057 0.000200087 -0.018237172 3 6 0.018547823 0.028711974 0.000500887 4 6 0.023637349 -0.029921024 0.031188786 5 6 0.007116965 0.017391178 0.007998125 6 1 -0.013217963 0.005065178 -0.024280656 7 1 -0.002623679 0.001566529 -0.005104016 8 8 -0.022649520 -0.039954297 0.007350702 9 8 -0.008447859 0.010748783 -0.000687524 10 6 -0.012465675 0.019001903 -0.009428287 11 6 0.000059716 0.008252863 -0.014474588 12 6 -0.012627077 -0.003988283 -0.008165537 13 6 -0.008296755 -0.016581190 -0.012677583 14 1 -0.006140241 0.006766610 0.006715848 15 1 -0.000707841 0.009135055 0.025456836 16 1 -0.001574428 -0.006803267 0.019132951 17 1 -0.007062011 -0.005875711 0.004034946 18 6 0.028230457 -0.015719062 -0.003154131 19 1 0.002579267 0.001427106 -0.008856044 20 1 0.004588739 0.000685676 -0.002156995 21 6 0.018945574 0.012494879 0.008735718 22 1 0.000118517 -0.002210022 -0.007432365 23 1 0.001982228 -0.002273195 -0.001846252 ------------------------------------------------------------------- Cartesian Forces: Max 0.039954297 RMS 0.013739205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046177674 RMS 0.007807912 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= -2.82D-02 DEPred=-3.62D-02 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 7.31D-01 DXNew= 4.3850D+00 2.1930D+00 Trust test= 7.79D-01 RLast= 7.31D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01046 0.01261 0.01421 0.01715 Eigenvalues --- 0.02175 0.02404 0.03012 0.03108 0.03352 Eigenvalues --- 0.03484 0.03705 0.04157 0.04644 0.04978 Eigenvalues --- 0.05144 0.05309 0.05402 0.05979 0.06048 Eigenvalues --- 0.06444 0.07044 0.07272 0.07571 0.07792 Eigenvalues --- 0.08305 0.08478 0.09200 0.10743 0.11272 Eigenvalues --- 0.13012 0.14534 0.15528 0.15847 0.19677 Eigenvalues --- 0.20308 0.21781 0.22233 0.24742 0.24963 Eigenvalues --- 0.25468 0.28048 0.30403 0.30871 0.32891 Eigenvalues --- 0.34533 0.35324 0.35330 0.35359 0.35704 Eigenvalues --- 0.36677 0.36694 0.36875 0.36889 0.37899 Eigenvalues --- 0.39966 0.43584 0.45674 0.50996 0.52700 Eigenvalues --- 0.58312 1.09060 1.12959 RFO step: Lambda=-2.87977712D-02 EMin= 5.95517035D-03 Quartic linear search produced a step of 0.00229. Iteration 1 RMS(Cart)= 0.05800618 RMS(Int)= 0.00181094 Iteration 2 RMS(Cart)= 0.00203968 RMS(Int)= 0.00058096 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00058096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65427 -0.01313 -0.00001 -0.01912 -0.01934 2.63493 R2 2.87908 -0.00565 0.00005 -0.01002 -0.00999 2.86909 R3 2.25923 -0.01319 -0.00001 -0.01147 -0.01148 2.24775 R4 2.65049 -0.01543 -0.00002 -0.02533 -0.02555 2.62494 R5 2.90871 -0.01555 0.00014 -0.02847 -0.02820 2.88052 R6 2.29545 -0.04618 -0.00001 -0.03906 -0.03907 2.25638 R7 2.93373 -0.00929 0.00032 0.01750 0.01803 2.95176 R8 1.97738 0.02435 -0.00009 0.03058 0.03049 2.00787 R9 3.02486 0.00105 -0.00085 -0.02208 -0.02277 3.00208 R10 2.02688 0.00397 0.00000 0.00760 0.00760 2.03449 R11 2.98631 0.00346 -0.00087 -0.01263 -0.01367 2.97264 R12 2.90166 -0.01880 0.00024 -0.00150 -0.00114 2.90052 R13 2.46817 0.02367 -0.00003 0.03377 0.03356 2.50173 R14 2.02289 0.00093 0.00000 0.00199 0.00199 2.02488 R15 2.03403 0.00467 0.00002 0.00908 0.00910 2.04312 R16 3.00587 -0.02926 0.00016 -0.05676 -0.05649 2.94938 R17 2.89507 -0.01300 0.00023 0.00545 0.00543 2.90050 R18 2.03490 0.00356 0.00002 0.00774 0.00776 2.04266 R19 2.99958 -0.02655 0.00014 -0.05267 -0.05252 2.94706 R20 2.02839 -0.00157 0.00000 -0.00303 -0.00303 2.02536 R21 2.03693 0.00279 -0.00001 0.00385 0.00384 2.04076 R22 2.04924 -0.00235 -0.00001 -0.00370 -0.00371 2.04553 R23 3.01243 -0.01227 0.00004 -0.03022 -0.02998 2.98245 R24 2.03156 0.00508 -0.00002 0.00757 0.00755 2.03912 R25 2.04724 -0.00113 0.00000 -0.00171 -0.00172 2.04552 A1 1.89277 0.00014 0.00006 0.00828 0.00774 1.90051 A2 2.11918 0.00298 -0.00001 0.00510 0.00460 2.12378 A3 2.26357 -0.00246 -0.00005 -0.00642 -0.00695 2.25662 A4 1.93590 0.00207 0.00000 0.01617 0.01572 1.95161 A5 1.89272 0.00137 0.00006 0.00680 0.00609 1.89881 A6 2.10706 0.00588 -0.00002 0.01604 0.01516 2.12223 A7 2.27840 -0.00669 -0.00004 -0.01572 -0.01665 2.26175 A8 1.81067 0.00171 -0.00010 0.00535 0.00493 1.81559 A9 2.00894 -0.00474 -0.00007 -0.02497 -0.02584 1.98311 A10 1.83864 0.00267 0.00024 0.03162 0.03150 1.87014 A11 2.08523 -0.00348 -0.00002 -0.03303 -0.03365 2.05158 A12 1.87479 0.00296 0.00008 0.01396 0.01392 1.88870 A13 1.82874 0.00210 -0.00006 0.01774 0.01814 1.84687 A14 1.83230 -0.00383 -0.00004 -0.01264 -0.01294 1.81936 A15 1.95615 -0.00166 -0.00010 -0.00945 -0.00981 1.94635 A16 1.81053 0.00813 0.00025 0.05310 0.05324 1.86377 A17 2.04949 -0.00018 0.00001 -0.01580 -0.01617 2.03332 A18 1.89628 0.00153 -0.00001 0.00610 0.00603 1.90232 A19 1.90313 -0.00277 -0.00007 -0.01187 -0.01197 1.89116 A20 1.98815 -0.00398 -0.00001 -0.00065 -0.00051 1.98764 A21 2.14506 -0.00399 -0.00001 -0.01734 -0.01809 2.12698 A22 2.12070 0.00895 0.00006 0.02989 0.02936 2.15006 A23 1.85087 0.00937 -0.00007 0.03308 0.03196 1.88283 A24 1.68711 0.01305 0.00021 0.09535 0.09536 1.78247 A25 1.93091 -0.01310 0.00004 -0.04759 -0.04706 1.88385 A26 2.02763 -0.00223 -0.00003 -0.01464 -0.01847 2.00916 A27 1.94922 -0.00498 0.00002 -0.03163 -0.03190 1.91732 A28 1.99316 0.00008 -0.00013 -0.01616 -0.01587 1.97728 A29 1.86562 0.00461 -0.00004 0.01647 0.01580 1.88142 A30 1.74316 0.01005 0.00010 0.07561 0.07580 1.81896 A31 1.89049 -0.00748 0.00007 -0.02596 -0.02564 1.86485 A32 2.01124 -0.00139 -0.00003 -0.01669 -0.01864 1.99259 A33 1.95386 -0.00337 0.00003 -0.02223 -0.02241 1.93145 A34 1.97965 -0.00103 -0.00011 -0.01477 -0.01507 1.96459 A35 1.97906 0.00178 -0.00005 0.01186 0.01142 1.99048 A36 2.12211 0.00544 0.00007 0.02565 0.02522 2.14733 A37 2.14954 -0.00592 0.00002 -0.02243 -0.02329 2.12625 A38 1.98811 -0.00777 0.00002 -0.02993 -0.03033 1.95778 A39 1.90626 -0.00506 0.00002 -0.01906 -0.01916 1.88710 A40 1.84783 0.01241 -0.00005 0.04005 0.04049 1.88832 A41 1.85834 0.00507 -0.00004 0.01652 0.01619 1.87453 A42 1.95693 -0.00141 0.00000 0.00178 0.00208 1.95901 A43 1.90560 -0.00366 0.00006 -0.01076 -0.01062 1.89498 A44 1.89538 -0.00065 0.00000 0.00439 0.00459 1.89998 A45 1.95615 -0.00372 0.00000 -0.01879 -0.01881 1.93734 A46 1.90112 -0.00026 -0.00001 -0.00508 -0.00522 1.89590 A47 1.94487 0.00290 -0.00003 0.00502 0.00490 1.94977 A48 1.88857 0.00073 0.00004 0.00610 0.00609 1.89467 A49 1.87615 0.00110 0.00000 0.00891 0.00883 1.88499 D1 -0.32351 0.00372 -0.00004 0.06235 0.06273 -0.26078 D2 2.93864 -0.00128 -0.00001 0.00832 0.00827 2.94691 D3 0.17433 -0.00237 0.00001 -0.03623 -0.03622 0.13810 D4 2.41786 -0.00651 -0.00008 -0.07180 -0.07180 2.34606 D5 -1.81475 -0.00584 -0.00007 -0.05941 -0.05946 -1.87421 D6 -3.10103 0.00370 -0.00002 0.02492 0.02486 -3.07618 D7 -0.85750 -0.00044 -0.00012 -0.01065 -0.01072 -0.86822 D8 1.19307 0.00023 -0.00010 0.00174 0.00162 1.19470 D9 0.33672 -0.00362 0.00005 -0.06432 -0.06455 0.27217 D10 -2.90139 0.00131 0.00005 0.00311 0.00421 -2.89718 D11 -0.20723 0.00239 -0.00003 0.03991 0.03976 -0.16747 D12 -2.51760 0.00918 0.00015 0.09851 0.09836 -2.41923 D13 1.76058 0.00736 0.00011 0.06949 0.06989 1.83048 D14 3.04359 -0.00420 -0.00004 -0.03899 -0.03878 3.00481 D15 0.73322 0.00259 0.00015 0.01962 0.01981 0.75304 D16 -1.27178 0.00077 0.00010 -0.00940 -0.00865 -1.28044 D17 0.01906 -0.00018 0.00001 -0.00232 -0.00220 0.01686 D18 -2.16714 0.00531 0.00017 0.03158 0.03156 -2.13558 D19 1.94715 0.00790 0.00028 0.05452 0.05473 2.00188 D20 2.28427 -0.00792 -0.00021 -0.05816 -0.05791 2.22636 D21 0.09807 -0.00243 -0.00005 -0.02426 -0.02414 0.07393 D22 -2.07082 0.00016 0.00005 -0.00131 -0.00098 -2.07180 D23 -1.92244 -0.00503 -0.00025 -0.04530 -0.04541 -1.96785 D24 2.17455 0.00045 -0.00009 -0.01139 -0.01165 2.16290 D25 0.00566 0.00304 0.00002 0.01155 0.01152 0.01718 D26 -0.92183 -0.00836 0.00000 -0.05817 -0.05939 -0.98122 D27 1.16763 -0.00278 0.00003 -0.02620 -0.02477 1.14287 D28 -3.03842 -0.00070 0.00000 -0.01339 -0.01370 -3.05211 D29 1.00045 -0.00407 0.00001 -0.03272 -0.03340 0.96705 D30 3.08991 0.00151 0.00004 -0.00075 0.00123 3.09114 D31 -1.11613 0.00358 0.00001 0.01205 0.01229 -1.10384 D32 -3.04817 -0.00525 -0.00001 -0.05346 -0.05459 -3.10276 D33 -0.95870 0.00033 0.00002 -0.02149 -0.01997 -0.97867 D34 1.11843 0.00241 -0.00001 -0.00869 -0.00890 1.10953 D35 0.93387 0.00376 -0.00002 0.03204 0.03272 0.96659 D36 -1.16646 -0.00100 -0.00002 0.01004 0.00964 -1.15682 D37 3.04218 -0.00176 0.00003 0.00064 0.00095 3.04313 D38 -1.00883 0.00375 -0.00009 0.01958 0.01958 -0.98925 D39 -3.10916 -0.00101 -0.00009 -0.00242 -0.00349 -3.11266 D40 1.09948 -0.00177 -0.00004 -0.01182 -0.01218 1.08730 D41 3.02103 0.00486 -0.00003 0.04386 0.04427 3.06530 D42 0.92069 0.00011 -0.00003 0.02185 0.02120 0.94189 D43 -1.15385 -0.00065 0.00002 0.01246 0.01251 -1.14134 D44 -1.08828 0.00831 0.00003 0.04605 0.04617 -1.04212 D45 -2.93864 -0.01191 -0.00017 -0.08139 -0.08037 -3.01901 D46 1.01647 -0.00454 0.00005 -0.00898 -0.00921 1.00726 D47 1.79877 0.01385 0.00018 0.10151 0.10126 1.90003 D48 -0.05158 -0.00637 -0.00002 -0.02593 -0.02528 -0.07686 D49 -2.37966 0.00100 0.00020 0.04648 0.04588 -2.33378 D50 0.03125 -0.00218 -0.00002 -0.01717 -0.01707 0.01418 D51 2.90982 0.00200 0.00014 0.03881 0.04017 2.95000 D52 -2.85976 -0.00557 -0.00015 -0.06417 -0.06520 -2.92496 D53 0.01881 -0.00138 0.00000 -0.00819 -0.00796 0.01085 D54 -1.09985 -0.00253 -0.00005 -0.01221 -0.01152 -1.11137 D55 3.10835 -0.00043 -0.00003 -0.00061 -0.00025 3.10810 D56 1.05854 -0.00031 -0.00008 -0.00009 0.00036 1.05890 D57 3.12600 -0.00258 0.00000 -0.00256 -0.00293 3.12308 D58 1.05102 -0.00048 0.00002 0.00903 0.00834 1.05936 D59 -0.99879 -0.00036 -0.00003 0.00956 0.00895 -0.98984 D60 0.78106 0.00571 0.00016 0.06738 0.06791 0.84896 D61 -1.29393 0.00781 0.00019 0.07897 0.07917 -1.21476 D62 2.93945 0.00793 0.00014 0.07949 0.07979 3.01923 D63 1.04753 -0.00531 0.00006 -0.01813 -0.01820 1.02932 D64 -1.82632 -0.01156 -0.00011 -0.08351 -0.08295 -1.90926 D65 2.96661 0.00899 0.00014 0.07525 0.07447 3.04108 D66 0.09277 0.00274 -0.00003 0.00987 0.00973 0.10249 D67 -1.01993 0.00282 -0.00001 0.01573 0.01571 -1.00422 D68 2.38942 -0.00342 -0.00018 -0.04965 -0.04904 2.34038 D69 -1.14198 0.00106 0.00003 0.01050 0.01039 -1.13158 D70 1.01424 0.00178 -0.00001 0.00735 0.00724 1.02148 D71 3.08803 0.00069 -0.00002 0.00357 0.00345 3.09148 D72 0.91065 0.00004 0.00004 0.00140 0.00154 0.91219 D73 3.06687 0.00077 0.00000 -0.00174 -0.00162 3.06525 D74 -1.14253 -0.00032 -0.00001 -0.00553 -0.00541 -1.14793 D75 -3.06005 -0.00616 -0.00008 -0.05785 -0.05794 -3.11798 D76 -0.90383 -0.00543 -0.00011 -0.06100 -0.06109 -0.96492 D77 1.16996 -0.00653 -0.00012 -0.06478 -0.06488 1.10509 D78 0.05966 -0.00104 0.00000 -0.00861 -0.00863 0.05103 D79 -2.10330 0.00218 0.00003 0.00875 0.00871 -2.09459 D80 2.12081 -0.00130 0.00001 -0.00883 -0.00888 2.11193 D81 2.23752 -0.00305 -0.00001 -0.01713 -0.01696 2.22056 D82 0.07456 0.00017 0.00001 0.00022 0.00038 0.07494 D83 -1.98452 -0.00331 0.00000 -0.01736 -0.01721 -2.00173 D84 -1.99059 0.00002 -0.00003 -0.00250 -0.00250 -1.99310 D85 2.12964 0.00324 0.00000 0.01485 0.01483 2.14447 D86 0.07055 -0.00024 -0.00001 -0.00273 -0.00276 0.06780 Item Value Threshold Converged? Maximum Force 0.046178 0.000450 NO RMS Force 0.007808 0.000300 NO Maximum Displacement 0.260234 0.001800 NO RMS Displacement 0.057525 0.001200 NO Predicted change in Energy=-1.704206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916523 -1.622755 -0.179561 2 8 0 1.643032 -0.432800 -0.199430 3 6 0 0.811759 0.679952 -0.183383 4 6 0 -0.586325 0.242456 0.237875 5 6 0 -0.515317 -1.317859 0.222910 6 1 0 -1.363345 0.704370 -0.320537 7 1 0 -1.220742 -1.824769 -0.413088 8 8 0 1.222038 1.771065 -0.441916 9 8 0 1.433826 -2.674053 -0.384444 10 6 0 0.342929 0.118196 2.582620 11 6 0 -0.792518 0.715775 1.740278 12 6 0 -0.698331 -1.852818 1.690840 13 6 0 0.384447 -1.204890 2.564703 14 1 0 1.132187 0.724489 2.979656 15 1 0 -0.774577 1.792479 1.643721 16 1 0 -0.606928 -2.925670 1.595776 17 1 0 1.207783 -1.768928 2.955440 18 6 0 -2.166150 0.163290 2.234054 19 1 0 -2.994905 0.574838 1.677246 20 1 0 -2.294302 0.455247 3.268478 21 6 0 -2.119405 -1.412453 2.158518 22 1 0 -2.881096 -1.803415 1.501758 23 1 0 -2.295908 -1.810222 3.149632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394347 0.000000 3 C 2.305092 1.389060 0.000000 4 C 2.431423 2.370071 1.524303 0.000000 5 C 1.518259 2.370689 2.432582 1.562002 0.000000 6 H 3.260856 3.216539 2.179561 1.062520 2.259180 7 H 2.159455 3.191305 3.233798 2.258242 1.076603 8 O 3.417629 2.256780 1.194025 2.463521 3.605807 9 O 1.189457 2.258587 3.417125 3.601988 2.450980 10 C 3.315051 3.119883 2.861144 2.525230 2.892590 11 C 3.474956 3.318673 2.505087 1.588635 2.552433 12 C 2.481750 3.327394 3.493996 2.552220 1.573053 13 C 2.826429 3.133782 3.359643 2.907119 2.511242 14 H 3.941664 3.421530 3.179540 3.271544 3.805930 15 H 4.224689 3.767479 2.663172 2.101050 3.429303 16 H 2.677744 3.807819 4.263636 3.446933 2.116179 17 H 3.151893 3.453677 4.000757 3.827486 3.261787 18 C 4.303298 4.559280 3.870257 2.546929 2.993953 19 H 4.855555 5.103695 4.238358 2.825513 3.441766 20 H 5.149413 5.321429 4.649027 3.485257 3.947680 21 C 3.837668 4.547040 4.295856 2.962757 2.515676 22 H 4.157088 5.023978 4.758571 3.323999 2.732788 23 H 4.630161 5.350585 5.193030 3.951518 3.461016 6 7 8 9 10 6 H 0.000000 7 H 2.534846 0.000000 8 O 2.799424 4.347186 0.000000 9 O 4.386570 2.787263 4.450532 0.000000 10 C 3.418083 3.898005 3.557054 4.217841 0.000000 11 C 2.138441 3.357785 3.151832 4.578426 1.534888 12 C 3.320707 2.167998 4.622661 3.086637 2.400914 13 C 3.876166 3.439204 4.312497 3.457905 1.323858 14 H 4.137554 4.852391 3.579183 4.791477 1.071521 15 H 2.321408 4.184974 2.887353 5.379629 2.221165 16 H 4.173920 2.371557 5.436601 2.854691 3.337846 17 H 4.843545 4.153050 4.906504 3.467733 2.109077 18 C 2.731886 3.442896 4.607123 5.278909 2.533577 19 H 2.582616 3.643523 4.868718 5.866815 3.488461 20 H 3.716150 4.461494 5.278546 6.085663 2.745722 21 C 3.346383 2.755133 5.297385 4.547939 2.930160 22 H 3.451567 2.534535 5.778450 4.788979 3.905790 23 H 4.385764 3.721447 6.172583 5.210261 3.317192 11 12 13 14 15 11 C 0.000000 12 C 2.570795 0.000000 13 C 2.398724 1.534880 0.000000 14 H 2.289240 3.413847 2.110403 0.000000 15 H 1.081174 3.646399 3.343017 2.561459 0.000000 16 H 3.649034 1.080927 2.209691 4.273559 4.721370 17 H 3.413440 2.288999 1.071772 2.494681 4.281819 18 C 1.560744 2.552306 2.913210 3.427812 2.222437 19 H 2.207792 3.341848 3.921101 4.330306 2.532515 20 H 2.158385 3.219197 3.229094 3.449164 2.595686 21 C 2.542618 1.559518 2.545063 3.976636 3.513569 22 H 3.281063 2.191497 3.485952 4.967990 4.169896 23 H 3.259927 2.163826 2.809426 4.266789 4.190665 16 17 18 19 20 16 H 0.000000 17 H 2.545568 0.000000 18 C 3.518558 3.954401 0.000000 19 H 4.238234 4.978915 1.079926 0.000000 20 H 4.132283 4.160474 1.082448 1.742746 0.000000 21 C 2.212259 3.439816 1.578244 2.224286 2.179656 22 H 2.537742 4.339736 2.217056 2.387433 2.926975 23 H 2.551734 3.509311 2.179419 2.888776 2.268585 21 22 23 21 C 0.000000 22 H 1.079055 0.000000 23 H 1.082442 1.748709 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 -1.403504 1.164419 -0.225466 2 8 0 -2.017194 0.023606 0.290415 3 6 0 -1.450491 -1.140163 -0.213546 4 6 0 -0.110614 -0.796511 -0.853962 5 6 0 -0.090568 0.765220 -0.875043 6 1 0 0.065009 -1.302624 -1.771542 7 1 0 0.031338 1.231129 -1.837925 8 8 0 -1.985170 -2.200627 -0.090135 9 8 0 -1.867926 2.248313 -0.069602 10 6 0 0.781756 -0.632224 1.502619 11 6 0 1.024813 -1.294337 0.139383 12 6 0 1.057967 1.275336 0.071077 13 6 0 0.809073 0.690908 1.468343 14 1 0 0.432259 -1.189987 2.348141 15 1 0 0.889759 -2.366859 0.119523 16 1 0 0.983381 2.352581 0.022247 17 1 0 0.492105 1.303271 2.288855 18 6 0 2.401346 -0.834963 -0.435121 19 1 0 2.618976 -1.294140 -1.388029 20 1 0 3.174680 -1.142981 0.256814 21 6 0 2.399516 0.741106 -0.517939 22 1 0 2.542971 1.087878 -1.529635 23 1 0 3.216073 1.118637 0.084047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2822916 0.9208292 0.6823059 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 834.9422814048 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= 3.29D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.000165 -0.014699 -0.000747 Ang= 1.69 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) = -605.707700731 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004579686 0.005110643 0.003118559 2 8 -0.011545676 -0.002345517 -0.008820520 3 6 0.001091776 0.003434979 -0.003823092 4 6 0.011865575 -0.021817640 0.024436457 5 6 0.004223602 0.016963134 0.008182947 6 1 -0.004932762 0.000640025 -0.014606499 7 1 -0.000587919 0.002880544 -0.004298859 8 8 -0.004629673 -0.006227987 0.004820260 9 8 -0.001545378 -0.000138315 0.000184457 10 6 -0.007202805 -0.002691273 -0.015098172 11 6 0.003572994 0.001400078 -0.010709116 12 6 -0.000995336 -0.000344946 -0.005214505 13 6 -0.006740619 0.003817235 -0.014064675 14 1 -0.004791521 0.002293716 0.005316672 15 1 -0.000174074 0.001420852 0.014826283 16 1 -0.000221580 -0.000917316 0.010611815 17 1 -0.004637153 -0.002805476 0.004327036 18 6 0.012571891 -0.007667209 0.004076870 19 1 0.001053892 -0.000037439 -0.005078822 20 1 0.000096473 0.001668984 -0.000825083 21 6 0.009418067 0.007868251 0.007656228 22 1 -0.000068848 -0.000614267 -0.003756650 23 1 -0.000400612 -0.001891054 -0.001261592 ------------------------------------------------------------------- Cartesian Forces: Max 0.024436457 RMS 0.007493078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015485548 RMS 0.003558913 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= -2.06D-02 DEPred=-1.70D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 4.3850D+00 1.2861D+00 Trust test= 1.21D+00 RLast= 4.29D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00584 0.01030 0.01212 0.01426 0.01723 Eigenvalues --- 0.02128 0.02197 0.02937 0.03064 0.03344 Eigenvalues --- 0.03511 0.03779 0.04123 0.04735 0.04962 Eigenvalues --- 0.05110 0.05265 0.05332 0.05838 0.06037 Eigenvalues --- 0.06152 0.06862 0.07478 0.07742 0.07844 Eigenvalues --- 0.07956 0.08497 0.09270 0.10764 0.11270 Eigenvalues --- 0.12716 0.14981 0.15651 0.16111 0.19349 Eigenvalues --- 0.20007 0.21873 0.22488 0.24236 0.24929 Eigenvalues --- 0.25070 0.27900 0.28834 0.30892 0.32419 Eigenvalues --- 0.35313 0.35324 0.35326 0.35360 0.36428 Eigenvalues --- 0.36691 0.36864 0.36887 0.37505 0.38064 Eigenvalues --- 0.40454 0.43420 0.45837 0.48173 0.52218 Eigenvalues --- 0.55799 1.09986 1.12976 RFO step: Lambda=-1.07699803D-02 EMin= 5.84119456D-03 Quartic linear search produced a step of 0.80236. Iteration 1 RMS(Cart)= 0.05559925 RMS(Int)= 0.00331887 Iteration 2 RMS(Cart)= 0.00307302 RMS(Int)= 0.00146698 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00146696 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 -0.00792 -0.01552 -0.00490 -0.02131 2.61362 R2 2.86909 -0.00243 -0.00801 0.00472 -0.00321 2.86588 R3 2.24775 -0.00058 -0.00921 0.00869 -0.00052 2.24723 R4 2.62494 -0.00581 -0.02050 0.00496 -0.01625 2.60869 R5 2.88052 -0.00720 -0.02262 -0.00151 -0.02374 2.85678 R6 2.25638 -0.00833 -0.03134 0.01737 -0.01397 2.24241 R7 2.95176 -0.01345 0.01447 -0.01338 0.00220 2.95395 R8 2.00787 0.01156 0.02446 0.01090 0.03537 2.04324 R9 3.00208 -0.00327 -0.01827 -0.07335 -0.09156 2.91053 R10 2.03449 0.00157 0.00610 0.00203 0.00813 2.04262 R11 2.97264 -0.00147 -0.01097 -0.05332 -0.06423 2.90841 R12 2.90052 -0.01549 -0.00091 -0.00953 -0.00983 2.89069 R13 2.50173 -0.00229 0.02693 -0.06258 -0.03539 2.46633 R14 2.02488 -0.00026 0.00159 -0.00289 -0.00129 2.02359 R15 2.04312 0.00009 0.00730 -0.00762 -0.00032 2.04280 R16 2.94938 -0.01164 -0.04533 -0.00050 -0.04590 2.90348 R17 2.90050 -0.01362 0.00436 -0.01417 -0.01021 2.89029 R18 2.04266 -0.00004 0.00623 -0.00595 0.00027 2.04293 R19 2.94706 -0.01023 -0.04214 0.00389 -0.03845 2.90861 R20 2.02536 -0.00051 -0.00243 0.00068 -0.00175 2.02360 R21 2.04076 0.00180 0.00308 0.00479 0.00787 2.04864 R22 2.04553 -0.00035 -0.00298 0.00315 0.00017 2.04570 R23 2.98245 -0.00871 -0.02405 -0.01766 -0.04214 2.94031 R24 2.03912 0.00256 0.00606 0.00368 0.00974 2.04886 R25 2.04552 -0.00039 -0.00138 0.00027 -0.00111 2.04441 A1 1.90051 -0.00092 0.00621 -0.00453 -0.00004 1.90047 A2 2.12378 0.00218 0.00369 0.00677 0.00962 2.13341 A3 2.25662 -0.00108 -0.00558 -0.00089 -0.00731 2.24930 A4 1.95161 0.00014 0.01261 0.00793 0.01888 1.97049 A5 1.89881 -0.00032 0.00489 -0.00194 0.00202 1.90082 A6 2.12223 0.00318 0.01217 0.00419 0.01559 2.13782 A7 2.26175 -0.00283 -0.01336 -0.00464 -0.01873 2.24302 A8 1.81559 0.00151 0.00396 0.00100 0.00359 1.81919 A9 1.98311 -0.00350 -0.02073 -0.03951 -0.06465 1.91846 A10 1.87014 0.00085 0.02528 0.02261 0.04694 1.91708 A11 2.05158 -0.00233 -0.02700 -0.03695 -0.06690 1.98468 A12 1.88870 0.00139 0.01117 0.00039 0.01136 1.90007 A13 1.84687 0.00247 0.01455 0.05768 0.07460 1.92147 A14 1.81936 0.00014 -0.01038 0.00749 -0.00370 1.81566 A15 1.94635 -0.00148 -0.00787 -0.01467 -0.02512 1.92123 A16 1.86377 0.00212 0.04272 0.00450 0.04693 1.91070 A17 2.03332 -0.00136 -0.01297 -0.04422 -0.05796 1.97535 A18 1.90232 0.00045 0.00484 0.00022 0.00496 1.90728 A19 1.89116 0.00043 -0.00960 0.04818 0.03874 1.92990 A20 1.98764 0.00023 -0.00041 0.00756 0.00726 1.99490 A21 2.12698 -0.00205 -0.01451 0.00869 -0.01021 2.11676 A22 2.15006 0.00254 0.02356 -0.00021 0.01906 2.16912 A23 1.88283 0.00051 0.02564 -0.00720 0.01724 1.90007 A24 1.78247 0.00659 0.07651 0.04792 0.12557 1.90804 A25 1.88385 -0.00182 -0.03776 0.03319 -0.00392 1.87993 A26 2.00916 -0.00101 -0.01482 -0.03051 -0.05359 1.95557 A27 1.91732 -0.00188 -0.02560 -0.01562 -0.04197 1.87535 A28 1.97728 -0.00175 -0.01274 -0.01766 -0.03446 1.94282 A29 1.88142 -0.00090 0.01268 -0.00698 0.00512 1.88655 A30 1.81896 0.00506 0.06082 0.04302 0.10464 1.92361 A31 1.86485 -0.00026 -0.02058 0.02809 0.00768 1.87253 A32 1.99259 -0.00037 -0.01496 -0.02593 -0.04532 1.94728 A33 1.93145 -0.00148 -0.01798 -0.02249 -0.04108 1.89037 A34 1.96459 -0.00160 -0.01209 -0.00733 -0.02357 1.94101 A35 1.99048 0.00144 0.00916 0.00000 0.00853 1.99901 A36 2.14733 0.00202 0.02023 0.00666 0.02340 2.17072 A37 2.12625 -0.00275 -0.01869 0.00639 -0.01615 2.11010 A38 1.95778 -0.00309 -0.02434 -0.01186 -0.03663 1.92115 A39 1.88710 -0.00081 -0.01537 0.02359 0.00775 1.89485 A40 1.88832 0.00306 0.03249 -0.01315 0.01998 1.90830 A41 1.87453 0.00145 0.01299 -0.00022 0.01269 1.88722 A42 1.95901 0.00016 0.00167 -0.01331 -0.01181 1.94720 A43 1.89498 -0.00081 -0.00852 0.01775 0.00927 1.90425 A44 1.89998 -0.00092 0.00369 0.00051 0.00460 1.90458 A45 1.93734 -0.00161 -0.01510 -0.01136 -0.02662 1.91072 A46 1.89590 0.00056 -0.00419 0.01841 0.01383 1.90972 A47 1.94977 0.00144 0.00393 -0.01093 -0.00768 1.94209 A48 1.89467 0.00054 0.00489 0.00977 0.01467 1.90934 A49 1.88499 0.00005 0.00709 -0.00505 0.00217 1.88716 D1 -0.26078 0.00233 0.05033 0.04378 0.09485 -0.16593 D2 2.94691 -0.00025 0.00663 0.02419 0.03084 2.97774 D3 0.13810 -0.00167 -0.02906 -0.04011 -0.06875 0.06935 D4 2.34606 -0.00415 -0.05761 -0.09855 -0.15519 2.19087 D5 -1.87421 -0.00315 -0.04771 -0.04567 -0.09326 -1.96747 D6 -3.07618 0.00132 0.01995 -0.01820 0.00167 -3.07451 D7 -0.86822 -0.00115 -0.00860 -0.07663 -0.08477 -0.95299 D8 1.19470 -0.00016 0.00130 -0.02376 -0.02284 1.17186 D9 0.27217 -0.00173 -0.05179 -0.02717 -0.07976 0.19241 D10 -2.89718 -0.00055 0.00338 -0.10953 -0.10656 -3.00374 D11 -0.16747 0.00057 0.03190 0.00146 0.03323 -0.13424 D12 -2.41923 0.00478 0.07892 0.07484 0.15180 -2.26744 D13 1.83048 0.00317 0.05608 0.01173 0.06855 1.89903 D14 3.00481 -0.00087 -0.03112 0.09231 0.06136 3.06617 D15 0.75304 0.00333 0.01590 0.16569 0.17994 0.93297 D16 -1.28044 0.00173 -0.00694 0.10257 0.09669 -1.18375 D17 0.01686 0.00070 -0.00177 0.02293 0.02103 0.03789 D18 -2.13558 0.00334 0.02532 0.06397 0.08837 -2.04720 D19 2.00188 0.00338 0.04391 0.03182 0.07521 2.07709 D20 2.22636 -0.00432 -0.04646 -0.05447 -0.09948 2.12688 D21 0.07393 -0.00167 -0.01937 -0.01343 -0.03214 0.04179 D22 -2.07180 -0.00163 -0.00079 -0.04558 -0.04530 -2.11710 D23 -1.96785 -0.00155 -0.03643 -0.00330 -0.03934 -2.00719 D24 2.16290 0.00109 -0.00934 0.03774 0.02800 2.19090 D25 0.01718 0.00113 0.00924 0.00559 0.01484 0.03201 D26 -0.98122 -0.00457 -0.04765 -0.01693 -0.06585 -1.04707 D27 1.14287 -0.00212 -0.01987 -0.03055 -0.04853 1.09434 D28 -3.05211 -0.00163 -0.01099 -0.01258 -0.02335 -3.07546 D29 0.96705 -0.00178 -0.02680 -0.00483 -0.03236 0.93469 D30 3.09114 0.00066 0.00098 -0.01845 -0.01504 3.07610 D31 -1.10384 0.00116 0.00986 -0.00048 0.01014 -1.09370 D32 -3.10276 -0.00224 -0.04380 -0.01344 -0.05923 3.12120 D33 -0.97867 0.00021 -0.01602 -0.02706 -0.04190 -1.02057 D34 1.10953 0.00070 -0.00714 -0.00909 -0.01673 1.09281 D35 0.96659 0.00258 0.02625 0.00712 0.03424 1.00084 D36 -1.15682 0.00076 0.00774 0.01774 0.02537 -1.13145 D37 3.04313 0.00023 0.00077 -0.00792 -0.00719 3.03595 D38 -0.98925 0.00115 0.01571 -0.00387 0.01202 -0.97723 D39 -3.11266 -0.00067 -0.00280 0.00676 0.00314 -3.10952 D40 1.08730 -0.00120 -0.00977 -0.01890 -0.02941 1.05788 D41 3.06530 0.00225 0.03552 0.01840 0.05516 3.12046 D42 0.94189 0.00043 0.01701 0.02902 0.04629 0.98818 D43 -1.14134 -0.00010 0.01004 0.00336 0.01373 -1.12761 D44 -1.04212 0.00188 0.03704 -0.01179 0.02547 -1.01665 D45 -3.01901 -0.00603 -0.06449 -0.04944 -0.11019 -3.12920 D46 1.00726 -0.00103 -0.00739 0.01521 0.00742 1.01468 D47 1.90003 0.00608 0.08125 0.07348 0.15345 2.05347 D48 -0.07686 -0.00183 -0.02028 0.03584 0.01779 -0.05907 D49 -2.33378 0.00316 0.03681 0.10048 0.13540 -2.19838 D50 0.01418 -0.00044 -0.01370 0.01087 -0.00248 0.01171 D51 2.95000 0.00299 0.03223 0.08083 0.11587 3.06586 D52 -2.92496 -0.00410 -0.05232 -0.07686 -0.13100 -3.05596 D53 0.01085 -0.00067 -0.00638 -0.00689 -0.01266 -0.00181 D54 -1.11137 -0.00128 -0.00924 0.02661 0.01806 -1.09331 D55 3.10810 -0.00072 -0.00020 0.01883 0.01917 3.12727 D56 1.05890 -0.00097 0.00029 -0.00782 -0.00742 1.05148 D57 3.12308 0.00019 -0.00235 0.02479 0.02227 -3.13784 D58 1.05936 0.00075 0.00669 0.01701 0.02338 1.08274 D59 -0.98984 0.00050 0.00718 -0.00964 -0.00321 -0.99305 D60 0.84896 0.00468 0.05448 0.09512 0.14921 0.99817 D61 -1.21476 0.00525 0.06353 0.08734 0.15032 -1.06444 D62 3.01923 0.00499 0.06402 0.06069 0.12374 -3.14022 D63 1.02932 -0.00126 -0.01460 -0.00752 -0.02245 1.00688 D64 -1.90926 -0.00527 -0.06656 -0.07659 -0.14135 -2.05062 D65 3.04108 0.00419 0.05975 0.02635 0.08348 3.12456 D66 0.10249 0.00018 0.00780 -0.04273 -0.03543 0.06707 D67 -1.00422 0.00039 0.01261 -0.02488 -0.01242 -1.01663 D68 2.34038 -0.00362 -0.03934 -0.09395 -0.13132 2.20906 D69 -1.13158 0.00131 0.00834 0.01905 0.02766 -1.10393 D70 1.02148 0.00142 0.00581 -0.00188 0.00393 1.02541 D71 3.09148 0.00086 0.00277 -0.00337 -0.00080 3.09068 D72 0.91219 -0.00071 0.00123 0.01498 0.01648 0.92867 D73 3.06525 -0.00060 -0.00130 -0.00595 -0.00725 3.05800 D74 -1.14793 -0.00115 -0.00434 -0.00745 -0.01198 -1.15991 D75 -3.11798 -0.00378 -0.04649 -0.04526 -0.09074 3.07446 D76 -0.96492 -0.00367 -0.04901 -0.06619 -0.11447 -1.07939 D77 1.10509 -0.00423 -0.05206 -0.06768 -0.11920 0.98588 D78 0.05103 -0.00025 -0.00693 -0.00039 -0.00729 0.04374 D79 -2.09459 0.00148 0.00699 0.02089 0.02805 -2.06654 D80 2.11193 0.00021 -0.00713 0.02747 0.02064 2.13256 D81 2.22056 -0.00189 -0.01361 -0.03398 -0.04761 2.17295 D82 0.07494 -0.00016 0.00030 -0.01270 -0.01228 0.06266 D83 -2.00173 -0.00143 -0.01381 -0.00612 -0.01969 -2.02142 D84 -1.99310 -0.00052 -0.00201 -0.03080 -0.03310 -2.02620 D85 2.14447 0.00121 0.01190 -0.00951 0.00223 2.14670 D86 0.06780 -0.00006 -0.00221 -0.00293 -0.00517 0.06262 Item Value Threshold Converged? Maximum Force 0.015486 0.000450 NO RMS Force 0.003559 0.000300 NO Maximum Displacement 0.285830 0.001800 NO RMS Displacement 0.055506 0.001200 NO Predicted change in Energy=-1.116574D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915105 -1.616363 -0.214406 2 8 0 1.599546 -0.422277 -0.350685 3 6 0 0.779515 0.682649 -0.239515 4 6 0 -0.573827 0.239299 0.267697 5 6 0 -0.498108 -1.321936 0.250454 6 1 0 -1.353942 0.643800 -0.362278 7 1 0 -1.212158 -1.775117 -0.422685 8 8 0 1.160141 1.783998 -0.463684 9 8 0 1.422202 -2.667680 -0.441873 10 6 0 0.331196 0.101587 2.591001 11 6 0 -0.768301 0.712463 1.720440 12 6 0 -0.689335 -1.855788 1.681240 13 6 0 0.364959 -1.203025 2.576595 14 1 0 1.042285 0.717739 3.102274 15 1 0 -0.755429 1.793000 1.749447 16 1 0 -0.607511 -2.933707 1.691804 17 1 0 1.107409 -1.794106 3.072677 18 6 0 -2.111654 0.156385 2.217305 19 1 0 -2.924018 0.560870 1.624253 20 1 0 -2.255709 0.469056 3.243646 21 6 0 -2.079304 -1.398101 2.158258 22 1 0 -2.837183 -1.782027 1.484659 23 1 0 -2.271202 -1.799193 3.144521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.383067 0.000000 3 C 2.303145 1.380461 0.000000 4 C 2.427515 2.354492 1.511740 0.000000 5 C 1.516560 2.360277 2.427087 1.563165 0.000000 6 H 3.206054 3.140024 2.137339 1.081235 2.229800 7 H 2.143323 3.121064 3.168742 2.223053 1.080906 8 O 3.418280 2.252441 1.186632 2.434678 3.592576 9 O 1.189182 2.254241 3.417412 3.596964 2.444981 10 C 3.341050 3.246023 2.924115 2.497153 2.862223 11 C 3.464234 3.344233 2.497608 1.540184 2.524409 12 C 2.495000 3.379741 3.505779 2.529987 1.539063 13 C 2.874578 3.271505 3.414396 2.879692 2.483939 14 H 4.057657 3.678737 3.352288 3.297810 3.829616 15 H 4.274478 3.855375 2.746799 2.154657 3.466413 16 H 2.772614 3.917926 4.328033 3.478101 2.165009 17 H 3.297497 3.720689 4.148789 3.850871 3.281093 18 C 4.268153 4.549993 3.830376 2.484503 2.942357 19 H 4.781201 5.032851 4.147845 2.732590 3.364123 20 H 5.134313 5.345717 4.625000 3.426045 3.905895 21 C 3.826704 4.558616 4.272200 2.919206 2.479052 22 H 4.122370 4.990188 4.704032 3.269486 2.684441 23 H 4.633397 5.393983 5.188267 3.913137 3.427428 6 7 8 9 10 6 H 0.000000 7 H 2.423821 0.000000 8 O 2.762417 4.277473 0.000000 9 O 4.321945 2.781527 4.459438 0.000000 10 C 3.443188 3.871209 3.584516 4.249407 0.000000 11 C 2.164580 3.313314 3.104427 4.571572 1.529686 12 C 3.296302 2.169412 4.611865 3.102477 2.387565 13 C 3.873288 3.436607 4.335656 3.517688 1.305128 14 H 4.213134 4.870542 3.723823 4.915931 1.070837 15 H 2.477552 4.202168 2.927019 5.426014 2.179413 16 H 4.192251 2.485758 5.479732 2.956870 3.301930 17 H 4.878581 4.195034 5.031049 3.635147 2.104322 18 C 2.732389 3.392541 4.532270 5.247353 2.471875 19 H 2.533440 3.546442 4.747196 5.795001 3.426654 20 H 3.721076 4.423493 5.209741 6.078586 2.693150 21 C 3.323946 2.748700 5.243505 4.542363 2.871732 22 H 3.390548 2.505737 5.700103 4.757969 3.848457 23 H 4.371180 3.721171 6.134534 5.220893 3.269835 11 12 13 14 15 11 C 0.000000 12 C 2.569764 0.000000 13 C 2.384612 1.529476 0.000000 14 H 2.277656 3.411875 2.103436 0.000000 15 H 1.081003 3.650024 3.303877 2.493612 0.000000 16 H 3.649827 1.081072 2.173434 4.247860 4.729373 17 H 3.410238 2.273366 1.070844 2.512863 4.253050 18 C 1.536456 2.521745 2.847928 3.323496 2.176407 19 H 2.163180 3.292005 3.851707 4.235648 2.497317 20 H 2.142846 3.209291 3.179420 3.310377 2.497258 21 C 2.522875 1.539169 2.487465 3.887450 3.478922 22 H 3.249361 2.158087 3.432387 4.890376 4.145435 23 H 3.255017 2.155620 2.761756 4.161240 4.140971 16 17 18 19 20 16 H 0.000000 17 H 2.479204 0.000000 18 C 3.476675 3.859851 0.000000 19 H 4.193190 4.888379 1.084091 0.000000 20 H 4.087001 4.057302 1.082540 1.754281 0.000000 21 C 2.177577 3.338881 1.555944 2.199153 2.166902 22 H 2.518078 4.252265 2.195587 2.348658 2.915394 23 H 2.483018 3.379378 2.170131 2.882236 2.270467 21 22 23 21 C 0.000000 22 H 1.084211 0.000000 23 H 1.081856 1.753788 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 -1.423457 1.158883 -0.184437 2 8 0 -2.068110 0.013930 0.247281 3 6 0 -1.462258 -1.143897 -0.197750 4 6 0 -0.119757 -0.794574 -0.798604 5 6 0 -0.105718 0.768297 -0.825498 6 1 0 -0.024586 -1.247170 -1.775931 7 1 0 -0.043837 1.176086 -1.824616 8 8 0 -1.946928 -2.216194 -0.044878 9 8 0 -1.890192 2.242879 -0.038609 10 6 0 0.866141 -0.608297 1.488114 11 6 0 1.010298 -1.286954 0.124816 12 6 0 1.058334 1.280995 0.041011 13 6 0 0.898921 0.695708 1.445050 14 1 0 0.684849 -1.178077 2.376469 15 1 0 0.965965 -2.364343 0.201187 16 1 0 1.062665 2.361906 0.059124 17 1 0 0.746575 1.332617 2.292307 18 6 0 2.344224 -0.824437 -0.481333 19 1 0 2.488208 -1.279359 -1.454765 20 1 0 3.148452 -1.151178 0.165467 21 6 0 2.359621 0.729010 -0.568089 22 1 0 2.448884 1.064772 -1.595129 23 1 0 3.206566 1.111427 -0.014144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921761 0.9244338 0.6821682 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 838.2400006772 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= 3.07D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001661 -0.012143 -0.001829 Ang= 1.42 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) = -605.717831187 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.001148830 0.001545167 -0.002401526 2 8 0.000072228 -0.001287075 -0.007471106 3 6 -0.000310549 -0.003660880 0.007518559 4 6 -0.000186673 -0.016711477 -0.004163279 5 6 0.001349154 0.014374284 -0.003302475 6 1 0.000381252 -0.001116923 -0.000090898 7 1 0.000626648 0.000003648 -0.000323446 8 8 0.002989496 0.005338421 -0.001975391 9 8 0.001158091 -0.000329174 0.002541554 10 6 -0.001926251 0.019005951 -0.009292462 11 6 0.007351148 0.007157367 0.009754850 12 6 0.005722204 -0.005231469 0.011197629 13 6 -0.000985247 -0.019386799 -0.008684575 14 1 -0.002030410 0.000937882 0.002116296 15 1 0.000336298 -0.000178378 0.000598262 16 1 0.000215428 0.000430275 -0.001305159 17 1 -0.001837245 -0.000744623 0.002422052 18 6 -0.005580555 -0.000045919 0.003326231 19 1 -0.000211806 -0.000917594 -0.000141420 20 1 -0.001020016 0.002057729 -0.001271385 21 6 -0.004328281 0.000289591 0.001547949 22 1 -0.000524249 0.000407077 0.000395900 23 1 -0.000111837 -0.001937081 -0.000996160 ------------------------------------------------------------------- Cartesian Forces: Max 0.019386799 RMS 0.005506063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017268437 RMS 0.002314145 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= -1.01D-02 DEPred=-1.12D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 4.3850D+00 2.1730D+00 Trust test= 9.07D-01 RLast= 7.24D-01 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.01058 0.01181 0.01421 0.01692 Eigenvalues --- 0.02083 0.02436 0.02810 0.03012 0.03362 Eigenvalues --- 0.03548 0.03813 0.04099 0.04689 0.04772 Eigenvalues --- 0.04985 0.05181 0.05369 0.05705 0.05943 Eigenvalues --- 0.06427 0.06741 0.07659 0.07710 0.07860 Eigenvalues --- 0.07895 0.08447 0.09103 0.10773 0.11227 Eigenvalues --- 0.12410 0.15760 0.15902 0.16282 0.18691 Eigenvalues --- 0.19790 0.21995 0.22540 0.24921 0.24983 Eigenvalues --- 0.25094 0.28049 0.30485 0.32111 0.32206 Eigenvalues --- 0.35309 0.35324 0.35359 0.35365 0.36617 Eigenvalues --- 0.36691 0.36864 0.36888 0.37871 0.38323 Eigenvalues --- 0.40400 0.43262 0.45976 0.47026 0.51998 Eigenvalues --- 0.55248 1.10438 1.13005 RFO step: Lambda=-5.94659928D-03 EMin= 5.75250816D-03 Quartic linear search produced a step of 0.01528. Iteration 1 RMS(Cart)= 0.02829272 RMS(Int)= 0.00104678 Iteration 2 RMS(Cart)= 0.00115628 RMS(Int)= 0.00037687 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00037687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61362 -0.00143 -0.00033 -0.00782 -0.00830 2.60532 R2 2.86588 0.00107 -0.00005 -0.00629 -0.00628 2.85961 R3 2.24723 0.00030 -0.00001 0.00174 0.00174 2.24897 R4 2.60869 -0.00032 -0.00025 0.00015 -0.00025 2.60845 R5 2.85678 0.00283 -0.00036 -0.00004 -0.00038 2.85640 R6 2.24241 0.00629 -0.00021 0.00435 0.00414 2.24655 R7 2.95395 -0.00781 0.00003 -0.03606 -0.03671 2.91725 R8 2.04324 -0.00064 0.00054 -0.00086 -0.00032 2.04292 R9 2.91053 0.00696 -0.00140 0.07966 0.07802 2.98855 R10 2.04262 -0.00021 0.00012 -0.00080 -0.00067 2.04194 R11 2.90841 0.00701 -0.00098 0.07421 0.07287 2.98128 R12 2.89069 -0.00787 -0.00015 -0.03451 -0.03437 2.85632 R13 2.46633 0.01727 -0.00054 0.04050 0.04056 2.50689 R14 2.02359 0.00020 -0.00002 0.00001 -0.00001 2.02357 R15 2.04280 -0.00016 0.00000 -0.00265 -0.00266 2.04014 R16 2.90348 0.00693 -0.00070 0.01516 0.01459 2.91807 R17 2.89029 -0.00695 -0.00016 -0.03436 -0.03429 2.85600 R18 2.04293 -0.00043 0.00000 -0.00266 -0.00265 2.04028 R19 2.90861 0.00577 -0.00059 0.01105 0.01052 2.91913 R20 2.02360 0.00026 -0.00003 0.00037 0.00034 2.02394 R21 2.04864 -0.00011 0.00012 0.00139 0.00151 2.05014 R22 2.04570 -0.00048 0.00000 -0.00044 -0.00044 2.04527 R23 2.94031 0.00322 -0.00064 -0.00051 -0.00088 2.93942 R24 2.04886 -0.00002 0.00015 0.00156 0.00171 2.05057 R25 2.04441 -0.00017 -0.00002 -0.00023 -0.00025 2.04417 A1 1.90047 0.00132 0.00000 0.00131 0.00012 1.90059 A2 2.13341 -0.00092 0.00015 0.00088 0.00152 2.13493 A3 2.24930 -0.00040 -0.00011 -0.00223 -0.00184 2.24746 A4 1.97049 -0.00231 0.00029 0.00428 0.00259 1.97308 A5 1.90082 0.00058 0.00003 0.00073 -0.00099 1.89984 A6 2.13782 -0.00162 0.00024 -0.00239 -0.00213 2.13569 A7 2.24302 0.00118 -0.00029 0.00491 0.00463 2.24766 A8 1.81919 0.00020 0.00005 0.00553 0.00517 1.82435 A9 1.91846 0.00022 -0.00099 0.00192 0.00088 1.91934 A10 1.91708 -0.00070 0.00072 -0.00590 -0.00516 1.91193 A11 1.98468 -0.00104 -0.00102 0.00292 0.00210 1.98678 A12 1.90007 0.00252 0.00017 0.01907 0.01923 1.91929 A13 1.92147 -0.00112 0.00114 -0.02212 -0.02104 1.90044 A14 1.81566 0.00056 -0.00006 0.00825 0.00770 1.82336 A15 1.92123 -0.00079 -0.00038 -0.00292 -0.00337 1.91786 A16 1.91070 0.00047 0.00072 0.01604 0.01709 1.92780 A17 1.97535 -0.00031 -0.00089 0.01423 0.01349 1.98884 A18 1.90728 0.00101 0.00008 0.00315 0.00282 1.91010 A19 1.92990 -0.00082 0.00059 -0.03534 -0.03467 1.89523 A20 1.99490 -0.00079 0.00011 0.01507 0.01505 2.00995 A21 2.11676 -0.00048 -0.00016 -0.01266 -0.01380 2.10296 A22 2.16912 0.00135 0.00029 0.00182 0.00114 2.17025 A23 1.90007 -0.00189 0.00026 -0.03534 -0.03466 1.86542 A24 1.90804 0.00161 0.00192 0.03844 0.04011 1.94815 A25 1.87993 -0.00107 -0.00006 -0.03715 -0.03677 1.84316 A26 1.95557 -0.00019 -0.00082 0.00713 0.00656 1.96213 A27 1.87535 0.00194 -0.00064 0.02701 0.02497 1.90032 A28 1.94282 -0.00050 -0.00053 -0.00333 -0.00359 1.93923 A29 1.88655 -0.00139 0.00008 -0.02754 -0.02701 1.85954 A30 1.92361 0.00042 0.00160 0.01460 0.01596 1.93957 A31 1.87253 -0.00059 0.00012 -0.02549 -0.02508 1.84745 A32 1.94728 0.00015 -0.00069 0.01312 0.01248 1.95976 A33 1.89037 0.00149 -0.00063 0.02097 0.01927 1.90964 A34 1.94101 -0.00013 -0.00036 0.00207 0.00172 1.94273 A35 1.99901 -0.00098 0.00013 0.00909 0.00918 2.00819 A36 2.17072 0.00097 0.00036 0.00337 0.00291 2.17363 A37 2.11010 0.00010 -0.00025 -0.00799 -0.00906 2.10104 A38 1.92115 0.00081 -0.00056 -0.01675 -0.01736 1.90378 A39 1.89485 -0.00044 0.00012 0.00379 0.00351 1.89836 A40 1.90830 -0.00068 0.00031 0.00929 0.00941 1.91771 A41 1.88722 -0.00060 0.00019 -0.00666 -0.00635 1.88087 A42 1.94720 -0.00102 -0.00018 -0.01492 -0.01485 1.93235 A43 1.90425 0.00196 0.00014 0.02595 0.02573 1.92997 A44 1.90458 0.00035 0.00007 0.01552 0.01539 1.91997 A45 1.91072 0.00027 -0.00041 -0.01201 -0.01239 1.89833 A46 1.90972 -0.00078 0.00021 -0.00513 -0.00529 1.90444 A47 1.94209 -0.00099 -0.00012 -0.01155 -0.01130 1.93079 A48 1.90934 0.00156 0.00022 0.02233 0.02229 1.93163 A49 1.88716 -0.00042 0.00003 -0.00937 -0.00936 1.87780 D1 -0.16593 0.00149 0.00145 0.09651 0.09798 -0.06795 D2 2.97774 0.00161 0.00047 0.11533 0.11577 3.09352 D3 0.06935 -0.00028 -0.00105 -0.04624 -0.04744 0.02192 D4 2.19087 -0.00073 -0.00237 -0.02610 -0.02866 2.16220 D5 -1.96747 -0.00195 -0.00143 -0.06152 -0.06292 -2.03039 D6 -3.07451 -0.00042 0.00003 -0.06669 -0.06671 -3.14122 D7 -0.95299 -0.00087 -0.00130 -0.04655 -0.04794 -1.00093 D8 1.17186 -0.00209 -0.00035 -0.08196 -0.08220 1.08966 D9 0.19241 -0.00204 -0.00122 -0.10576 -0.10690 0.08551 D10 -3.00374 0.00058 -0.00163 -0.04717 -0.04899 -3.05273 D11 -0.13424 0.00135 0.00051 0.06821 0.06877 -0.06547 D12 -2.26744 0.00236 0.00232 0.06047 0.06274 -2.20470 D13 1.89903 0.00406 0.00105 0.09051 0.09144 1.99046 D14 3.06617 -0.00136 0.00094 0.00535 0.00632 3.07249 D15 0.93297 -0.00035 0.00275 -0.00239 0.00029 0.93327 D16 -1.18375 0.00135 0.00148 0.02766 0.02899 -1.15476 D17 0.03789 -0.00064 0.00032 -0.01254 -0.01230 0.02559 D18 -2.04720 0.00012 0.00135 -0.02176 -0.02048 -2.06768 D19 2.07709 0.00065 0.00115 0.01167 0.01292 2.09001 D20 2.12688 -0.00082 -0.00152 -0.00502 -0.00669 2.12019 D21 0.04179 -0.00005 -0.00049 -0.01424 -0.01486 0.02692 D22 -2.11710 0.00048 -0.00069 0.01920 0.01853 -2.09857 D23 -2.00719 -0.00110 -0.00060 -0.01737 -0.01810 -2.02530 D24 2.19090 -0.00033 0.00043 -0.02659 -0.02628 2.16462 D25 0.03201 0.00019 0.00023 0.00685 0.00711 0.03913 D26 -1.04707 -0.00034 -0.00101 -0.02303 -0.02343 -1.07051 D27 1.09434 -0.00076 -0.00074 -0.01245 -0.01284 1.08150 D28 -3.07546 -0.00106 -0.00036 -0.01638 -0.01683 -3.09229 D29 0.93469 0.00090 -0.00049 -0.00925 -0.00954 0.92515 D30 3.07610 0.00048 -0.00023 0.00134 0.00105 3.07716 D31 -1.09370 0.00018 0.00015 -0.00259 -0.00293 -1.09664 D32 3.12120 0.00057 -0.00091 -0.00739 -0.00811 3.11309 D33 -1.02057 0.00014 -0.00064 0.00319 0.00248 -1.01810 D34 1.09281 -0.00016 -0.00026 -0.00073 -0.00151 1.09130 D35 1.00084 0.00032 0.00052 0.01429 0.01461 1.01545 D36 -1.13145 0.00077 0.00039 0.00675 0.00695 -1.12450 D37 3.03595 0.00105 -0.00011 0.01144 0.01124 3.04719 D38 -0.97723 -0.00113 0.00018 -0.00575 -0.00548 -0.98271 D39 -3.10952 -0.00068 0.00005 -0.01329 -0.01314 -3.12265 D40 1.05788 -0.00041 -0.00045 -0.00860 -0.00885 1.04904 D41 3.12046 -0.00088 0.00084 -0.00159 -0.00084 3.11962 D42 0.98818 -0.00043 0.00071 -0.00913 -0.00850 0.97968 D43 -1.12761 -0.00016 0.00021 -0.00444 -0.00421 -1.13182 D44 -1.01665 0.00063 0.00039 0.00210 0.00231 -1.01434 D45 -3.12920 0.00001 -0.00168 -0.02679 -0.02845 3.12554 D46 1.01468 -0.00057 0.00011 -0.04554 -0.04574 0.96893 D47 2.05347 0.00196 0.00235 0.06489 0.06697 2.12044 D48 -0.05907 0.00134 0.00027 0.03600 0.03620 -0.02287 D49 -2.19838 0.00076 0.00207 0.01726 0.01891 -2.17947 D50 0.01171 0.00028 -0.00004 0.00535 0.00523 0.01693 D51 3.06586 0.00136 0.00177 0.06332 0.06553 3.13139 D52 -3.05596 -0.00100 -0.00200 -0.05895 -0.06159 -3.11755 D53 -0.00181 0.00008 -0.00019 -0.00098 -0.00128 -0.00309 D54 -1.09331 -0.00063 0.00028 0.02260 0.02288 -1.07043 D55 3.12727 -0.00011 0.00029 0.03807 0.03837 -3.11755 D56 1.05148 -0.00183 -0.00011 -0.00085 -0.00070 1.05078 D57 -3.13784 0.00112 0.00034 0.06910 0.06960 -3.06824 D58 1.08274 0.00165 0.00036 0.08458 0.08509 1.16783 D59 -0.99305 -0.00007 -0.00005 0.04566 0.04602 -0.94702 D60 0.99817 0.00038 0.00228 0.04424 0.04659 1.04477 D61 -1.06444 0.00090 0.00230 0.05971 0.06208 -1.00235 D62 -3.14022 -0.00082 0.00189 0.02079 0.02301 -3.11721 D63 1.00688 -0.00030 -0.00034 0.00354 0.00337 1.01025 D64 -2.05062 -0.00138 -0.00216 -0.05280 -0.05482 -2.10544 D65 3.12456 -0.00060 0.00128 0.01163 0.01289 3.13745 D66 0.06707 -0.00169 -0.00054 -0.04471 -0.04531 0.02176 D67 -1.01663 0.00035 -0.00019 0.03705 0.03714 -0.97949 D68 2.20906 -0.00074 -0.00201 -0.01929 -0.02105 2.18800 D69 -1.10393 0.00125 0.00042 0.00363 0.00366 -1.10026 D70 1.02541 0.00041 0.00006 -0.00835 -0.00845 1.01696 D71 3.09068 -0.00039 -0.00001 -0.02985 -0.02991 3.06076 D72 0.92867 0.00007 0.00025 -0.03125 -0.03138 0.89729 D73 3.05800 -0.00076 -0.00011 -0.04323 -0.04349 3.01451 D74 -1.15991 -0.00157 -0.00018 -0.06474 -0.06496 -1.22487 D75 3.07446 0.00118 -0.00139 0.00071 -0.00099 3.07348 D76 -1.07939 0.00034 -0.00175 -0.01126 -0.01310 -1.09248 D77 0.98588 -0.00046 -0.00182 -0.03277 -0.03457 0.95132 D78 0.04374 -0.00016 -0.00011 -0.00722 -0.00734 0.03640 D79 -2.06654 -0.00010 0.00043 0.00487 0.00525 -2.06129 D80 2.13256 0.00003 0.00032 0.00929 0.00970 2.14226 D81 2.17295 -0.00028 -0.00073 -0.03184 -0.03251 2.14044 D82 0.06266 -0.00021 -0.00019 -0.01976 -0.01992 0.04275 D83 -2.02142 -0.00008 -0.00030 -0.01534 -0.01547 -2.03689 D84 -2.02620 -0.00039 -0.00051 -0.03253 -0.03316 -2.05935 D85 2.14670 -0.00033 0.00003 -0.02044 -0.02056 2.12614 D86 0.06262 -0.00020 -0.00008 -0.01602 -0.01612 0.04650 Item Value Threshold Converged? Maximum Force 0.017268 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.204952 0.001800 NO RMS Displacement 0.028220 0.001200 NO Predicted change in Energy=-3.467699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913555 -1.613177 -0.249341 2 8 0 1.576531 -0.422716 -0.459141 3 6 0 0.779389 0.684255 -0.248210 4 6 0 -0.563977 0.226768 0.272199 5 6 0 -0.483985 -1.314714 0.248348 6 1 0 -1.355598 0.632680 -0.342027 7 1 0 -1.212235 -1.781806 -0.399004 8 8 0 1.155716 1.790507 -0.467032 9 8 0 1.430200 -2.669816 -0.430820 10 6 0 0.345538 0.109994 2.581539 11 6 0 -0.756878 0.734618 1.757435 12 6 0 -0.679462 -1.873330 1.710757 13 6 0 0.378057 -1.216124 2.567409 14 1 0 1.036787 0.725580 3.119967 15 1 0 -0.752088 1.812774 1.812961 16 1 0 -0.609490 -2.950582 1.728469 17 1 0 1.099130 -1.811475 3.089623 18 6 0 -2.113419 0.159939 2.220056 19 1 0 -2.899656 0.549308 1.581927 20 1 0 -2.309101 0.498577 3.229225 21 6 0 -2.076841 -1.394031 2.162219 22 1 0 -2.817091 -1.768030 1.462482 23 1 0 -2.300406 -1.817672 3.132106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.378677 0.000000 3 C 2.301347 1.380330 0.000000 4 C 2.416713 2.353394 1.511540 0.000000 5 C 1.513239 2.354129 2.416311 1.543740 0.000000 6 H 3.193982 3.118486 2.137670 1.081065 2.213729 7 H 2.137714 3.102895 3.173446 2.214750 1.080550 8 O 3.419225 2.252888 1.188823 2.439075 3.583683 9 O 1.190102 2.252037 3.421504 3.586248 2.441654 10 C 3.362417 3.323381 2.919843 2.484735 2.856866 11 C 3.511359 3.420151 2.526908 1.581471 2.559605 12 C 2.539167 3.449963 3.536529 2.548175 1.577626 13 C 2.894563 3.350499 3.420558 2.870079 2.476062 14 H 4.103317 3.797357 3.378251 3.304700 3.836892 15 H 4.331813 3.947446 2.804889 2.219178 3.507289 16 H 2.831969 3.994300 4.364434 3.495475 2.209655 17 H 3.349991 3.840611 4.179955 3.854638 3.290268 18 C 4.290039 4.597099 3.838695 2.489856 2.952505 19 H 4.750839 5.014682 4.111324 2.697187 3.329937 20 H 5.190901 5.436080 4.654654 3.444321 3.937602 21 C 3.847872 4.600229 4.276387 2.913404 2.491262 22 H 4.107559 4.980604 4.677055 3.236127 2.668896 23 H 4.669641 5.465674 5.212611 3.920968 3.445056 6 7 8 9 10 6 H 0.000000 7 H 2.419410 0.000000 8 O 2.768192 4.286402 0.000000 9 O 4.321462 2.787838 4.468908 0.000000 10 C 3.422617 3.858653 3.574115 4.240064 0.000000 11 C 2.185543 3.345141 3.117880 4.600211 1.511497 12 C 3.309255 2.177915 4.640512 3.109891 2.396343 13 C 3.858556 3.413009 4.341937 3.494224 1.326592 14 H 4.209221 4.871164 3.743632 4.928648 1.070829 15 H 2.529984 4.245648 2.972975 5.467225 2.166785 16 H 4.205163 2.501095 5.514898 2.983571 3.317670 17 H 4.876044 4.184950 5.062339 3.638664 2.125580 18 C 2.713309 3.382599 4.535024 5.252799 2.485888 19 H 2.468332 3.493647 4.710080 5.758608 3.423961 20 H 3.698783 4.423495 5.228419 6.116946 2.760001 21 C 3.301363 2.730893 5.244394 4.544317 2.881985 22 H 3.340004 2.457821 5.671809 4.736802 3.844670 23 H 4.355053 3.695150 6.157721 5.228577 3.319645 11 12 13 14 15 11 C 0.000000 12 C 2.609514 0.000000 13 C 2.397818 1.511330 0.000000 14 H 2.252512 3.418437 2.123549 0.000000 15 H 1.079596 3.688236 3.319736 2.467860 0.000000 16 H 3.688260 1.079668 2.165044 4.261533 4.766239 17 H 3.420830 2.251330 1.071026 2.538002 4.265215 18 C 1.544176 2.539645 2.867343 3.324694 2.179636 19 H 2.157925 3.288622 3.851147 4.229920 2.502353 20 H 2.152041 3.253830 3.255614 3.355359 2.481373 21 C 2.537183 1.544737 2.494465 3.886478 3.487198 22 H 3.254954 2.154573 3.425556 4.880340 4.148401 23 H 3.284263 2.156568 2.802661 4.195847 4.161439 16 17 18 19 20 16 H 0.000000 17 H 2.463674 0.000000 18 C 3.489814 3.868215 0.000000 19 H 4.185160 4.882288 1.084890 0.000000 20 H 4.127668 4.119693 1.082308 1.750692 0.000000 21 C 2.182684 3.334835 1.555476 2.188683 2.185043 22 H 2.518468 4.241021 2.187724 2.321883 2.918380 23 H 2.472424 3.399807 2.185805 2.892188 2.318301 21 22 23 21 C 0.000000 22 H 1.085116 0.000000 23 H 1.081727 1.748448 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 -1.445191 1.152661 -0.193846 2 8 0 -2.119325 0.009181 0.178642 3 6 0 -1.461197 -1.148610 -0.184261 4 6 0 -0.122797 -0.782267 -0.783620 5 6 0 -0.121291 0.761184 -0.813464 6 1 0 -0.017462 -1.238144 -1.758188 7 1 0 -0.041719 1.180670 -1.806080 8 8 0 -1.935215 -2.227005 -0.024042 9 8 0 -1.886899 2.241603 -0.005588 10 6 0 0.872097 -0.611261 1.486809 11 6 0 1.037997 -1.305413 0.154423 12 6 0 1.076974 1.302051 0.058621 13 6 0 0.903536 0.714134 1.440066 14 1 0 0.734494 -1.181095 2.382929 15 1 0 1.021497 -2.381024 0.245610 16 1 0 1.092379 2.381525 0.072017 17 1 0 0.792210 1.354593 2.291250 18 6 0 2.350565 -0.822863 -0.500398 19 1 0 2.436015 -1.261819 -1.488833 20 1 0 3.185222 -1.176183 0.091129 21 6 0 2.359323 0.730260 -0.585465 22 1 0 2.405841 1.056192 -1.619429 23 1 0 3.222925 1.135800 -0.075698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872014 0.9168092 0.6755331 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 835.5473409797 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= 3.20D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000455 -0.001641 -0.001353 Ang= 0.25 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) = -605.719267825 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342955 -0.002642230 0.002541002 2 8 0.002025045 0.000729568 -0.003506093 3 6 -0.001964285 -0.000305702 -0.002992651 4 6 -0.002897175 0.002747399 0.010371678 5 6 -0.005241500 -0.000936595 0.011163997 6 1 0.001192135 -0.000948258 -0.001351495 7 1 0.000355378 0.001826001 -0.002246197 8 8 0.002107081 0.001378267 0.001778721 9 8 0.000091310 0.000842195 0.000285611 10 6 -0.000541105 -0.008257809 0.002298839 11 6 0.003413696 -0.009916566 -0.009530120 12 6 0.005417716 0.007201680 -0.008599244 13 6 -0.000780195 0.008169408 0.001354907 14 1 0.000575891 -0.000935855 0.000790701 15 1 0.001216537 -0.000238888 -0.004540784 16 1 0.000726746 0.000373544 -0.003395079 17 1 0.000496140 0.001380486 0.000832781 18 6 -0.003002121 0.001618227 0.001971061 19 1 -0.000146749 -0.000450320 0.000840430 20 1 -0.000275496 -0.000564105 -0.000041784 21 6 -0.002913713 -0.001905106 0.000537859 22 1 -0.000361162 0.000344029 0.001007408 23 1 0.000162871 0.000490630 0.000428451 ------------------------------------------------------------------- Cartesian Forces: Max 0.011163997 RMS 0.003635110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010622660 RMS 0.001714351 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= -1.44D-03 DEPred=-3.47D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 4.12D-01 DXMaxT set to 2.61D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.00957 0.01081 0.01485 0.02030 Eigenvalues --- 0.02079 0.02367 0.02937 0.02988 0.03409 Eigenvalues --- 0.03637 0.04064 0.04461 0.04775 0.04793 Eigenvalues --- 0.04959 0.05250 0.05358 0.05612 0.05855 Eigenvalues --- 0.06362 0.06742 0.07863 0.07898 0.07996 Eigenvalues --- 0.08237 0.08623 0.09467 0.11032 0.11260 Eigenvalues --- 0.12911 0.15959 0.16060 0.16239 0.19351 Eigenvalues --- 0.20789 0.22029 0.22800 0.24794 0.24976 Eigenvalues --- 0.25317 0.28076 0.30204 0.30664 0.32138 Eigenvalues --- 0.35309 0.35326 0.35350 0.35365 0.36211 Eigenvalues --- 0.36691 0.36877 0.36887 0.37279 0.37891 Eigenvalues --- 0.42343 0.43324 0.46042 0.48874 0.52379 Eigenvalues --- 0.55492 1.09938 1.12966 RFO step: Lambda=-2.19609068D-03 EMin= 5.64287871D-03 Quartic linear search produced a step of -0.34082. Iteration 1 RMS(Cart)= 0.02256236 RMS(Int)= 0.00043144 Iteration 2 RMS(Cart)= 0.00052283 RMS(Int)= 0.00013683 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60532 0.00131 0.00283 0.00206 0.00487 2.61020 R2 2.85961 0.00139 0.00214 0.00652 0.00868 2.86829 R3 2.24897 -0.00075 -0.00059 0.00079 0.00020 2.24917 R4 2.60845 0.00068 0.00008 0.00259 0.00264 2.61109 R5 2.85640 0.00223 0.00013 0.01029 0.01041 2.86681 R6 2.24655 0.00162 -0.00141 0.00707 0.00566 2.25221 R7 2.91725 -0.00311 0.01251 -0.01132 0.00100 2.91825 R8 2.04292 -0.00046 0.00011 0.00222 0.00233 2.04525 R9 2.98855 -0.00969 -0.02659 -0.03518 -0.06180 2.92675 R10 2.04194 0.00032 0.00023 0.00138 0.00161 2.04355 R11 2.98128 -0.00893 -0.02484 -0.02567 -0.05062 2.93066 R12 2.85632 0.00105 0.01171 -0.00222 0.00952 2.86583 R13 2.50689 -0.01062 -0.01382 0.01649 0.00273 2.50963 R14 2.02357 0.00023 0.00000 0.00074 0.00075 2.02432 R15 2.04014 -0.00047 0.00091 -0.00081 0.00010 2.04024 R16 2.91807 0.00286 -0.00497 0.02211 0.01726 2.93533 R17 2.85600 0.00064 0.01169 -0.00232 0.00940 2.86540 R18 2.04028 -0.00038 0.00090 -0.00126 -0.00035 2.03992 R19 2.91913 0.00243 -0.00359 0.01835 0.01474 2.93387 R20 2.02394 -0.00003 -0.00012 0.00060 0.00048 2.02443 R21 2.05014 -0.00055 -0.00051 -0.00019 -0.00071 2.04944 R22 2.04527 -0.00017 0.00015 -0.00138 -0.00123 2.04404 R23 2.93942 -0.00204 0.00030 0.01050 0.01094 2.95037 R24 2.05057 -0.00052 -0.00058 -0.00004 -0.00062 2.04995 R25 2.04417 0.00016 0.00008 -0.00023 -0.00015 2.04402 A1 1.90059 0.00066 -0.00004 0.00546 0.00546 1.90605 A2 2.13493 -0.00075 -0.00052 -0.00437 -0.00488 2.13005 A3 2.24746 0.00010 0.00063 -0.00130 -0.00066 2.24680 A4 1.97308 -0.00154 -0.00088 -0.00307 -0.00398 1.96909 A5 1.89984 0.00033 0.00034 0.00294 0.00345 1.90328 A6 2.13569 -0.00111 0.00073 -0.00693 -0.00601 2.12968 A7 2.24766 0.00079 -0.00158 0.00391 0.00253 2.25019 A8 1.82435 0.00039 -0.00176 0.00265 0.00087 1.82522 A9 1.91934 -0.00079 -0.00030 -0.01615 -0.01685 1.90249 A10 1.91193 0.00010 0.00176 0.01369 0.01560 1.92752 A11 1.98678 0.00009 -0.00072 -0.02122 -0.02196 1.96482 A12 1.91929 -0.00091 -0.00655 0.00096 -0.00573 1.91356 A13 1.90044 0.00106 0.00717 0.02016 0.02738 1.92782 A14 1.82336 0.00021 -0.00262 -0.00011 -0.00269 1.82067 A15 1.91786 -0.00035 0.00115 -0.02181 -0.02111 1.89675 A16 1.92780 -0.00131 -0.00583 0.00750 0.00168 1.92948 A17 1.98884 -0.00061 -0.00460 -0.02109 -0.02608 1.96276 A18 1.91010 0.00072 -0.00096 0.00614 0.00511 1.91520 A19 1.89523 0.00123 0.01182 0.02848 0.04058 1.93581 A20 2.00995 0.00021 -0.00513 -0.00630 -0.01163 1.99832 A21 2.10296 0.00121 0.00470 0.00394 0.00908 2.11204 A22 2.17025 -0.00143 -0.00039 0.00249 0.00254 2.17279 A23 1.86542 0.00098 0.01181 0.01298 0.02493 1.89035 A24 1.94815 -0.00269 -0.01367 -0.01580 -0.02957 1.91858 A25 1.84316 0.00249 0.01253 0.01412 0.02674 1.86989 A26 1.96213 0.00039 -0.00224 -0.00134 -0.00343 1.95870 A27 1.90032 -0.00081 -0.00851 -0.01267 -0.02149 1.87883 A28 1.93923 -0.00018 0.00122 0.00381 0.00515 1.94437 A29 1.85954 0.00057 0.00920 0.01409 0.02339 1.88293 A30 1.93957 -0.00144 -0.00544 -0.01259 -0.01814 1.92143 A31 1.84745 0.00148 0.00855 0.00906 0.01780 1.86525 A32 1.95976 0.00050 -0.00426 0.00314 -0.00098 1.95879 A33 1.90964 -0.00038 -0.00657 -0.01551 -0.02239 1.88725 A34 1.94273 -0.00063 -0.00059 0.00239 0.00194 1.94467 A35 2.00819 -0.00023 -0.00313 -0.00429 -0.00765 2.00054 A36 2.17363 -0.00160 -0.00099 -0.00217 -0.00278 2.17085 A37 2.10104 0.00181 0.00309 0.00706 0.01053 2.11157 A38 1.90378 0.00113 0.00592 0.00411 0.01004 1.91382 A39 1.89836 0.00080 -0.00120 0.00158 0.00054 1.89890 A40 1.91771 -0.00196 -0.00321 -0.00695 -0.01018 1.90753 A41 1.88087 -0.00043 0.00217 -0.00154 0.00056 1.88143 A42 1.93235 -0.00035 0.00506 -0.00519 0.00002 1.93237 A43 1.92997 0.00087 -0.00877 0.00821 -0.00061 1.92937 A44 1.91997 -0.00160 -0.00524 -0.00640 -0.01187 1.90809 A45 1.89833 0.00122 0.00422 0.00544 0.00975 1.90808 A46 1.90444 0.00038 0.00180 -0.00193 0.00003 1.90447 A47 1.93079 -0.00062 0.00385 -0.00277 0.00124 1.93202 A48 1.93163 0.00096 -0.00760 0.00812 0.00050 1.93214 A49 1.87780 -0.00030 0.00319 -0.00236 0.00077 1.87858 D1 -0.06795 0.00085 -0.03340 0.08834 0.05502 -0.01293 D2 3.09352 0.00003 -0.03946 0.09820 0.05882 -3.13085 D3 0.02192 -0.00067 0.01617 -0.04388 -0.02780 -0.00589 D4 2.16220 -0.00146 0.00977 -0.08082 -0.07090 2.09130 D5 -2.03039 -0.00099 0.02145 -0.05467 -0.03312 -2.06351 D6 -3.14122 0.00021 0.02274 -0.05461 -0.03199 3.10997 D7 -1.00093 -0.00058 0.01634 -0.09155 -0.07509 -1.07602 D8 1.08966 -0.00011 0.02802 -0.06540 -0.03731 1.05235 D9 0.08551 -0.00066 0.03643 -0.09517 -0.05874 0.02676 D10 -3.05273 -0.00167 0.01670 -0.07093 -0.05418 -3.10692 D11 -0.06547 0.00008 -0.02344 0.06022 0.03687 -0.02860 D12 -2.20470 0.00016 -0.02138 0.09267 0.07115 -2.13355 D13 1.99046 -0.00072 -0.03116 0.06934 0.03822 2.02868 D14 3.07249 0.00117 -0.00215 0.03393 0.03188 3.10437 D15 0.93327 0.00126 -0.00010 0.06638 0.06616 0.99942 D16 -1.15476 0.00037 -0.00988 0.04305 0.03323 -1.12153 D17 0.02559 0.00033 0.00419 -0.00969 -0.00543 0.02016 D18 -2.06768 0.00096 0.00698 0.02880 0.03558 -2.03210 D19 2.09001 -0.00075 -0.00440 0.00196 -0.00245 2.08756 D20 2.12019 -0.00033 0.00228 -0.03950 -0.03709 2.08311 D21 0.02692 0.00030 0.00507 -0.00101 0.00392 0.03084 D22 -2.09857 -0.00141 -0.00632 -0.02785 -0.03411 -2.13268 D23 -2.02530 0.00044 0.00617 -0.02758 -0.02135 -2.04664 D24 2.16462 0.00107 0.00896 0.01091 0.01966 2.18428 D25 0.03913 -0.00064 -0.00242 -0.01593 -0.01837 0.02075 D26 -1.07051 0.00001 0.00799 -0.00289 0.00514 -1.06536 D27 1.08150 -0.00052 0.00438 -0.00566 -0.00117 1.08032 D28 -3.09229 -0.00069 0.00574 -0.00104 0.00474 -3.08755 D29 0.92515 0.00002 0.00325 0.00848 0.01172 0.93687 D30 3.07716 -0.00051 -0.00036 0.00571 0.00540 3.08256 D31 -1.09664 -0.00068 0.00100 0.01033 0.01132 -1.08532 D32 3.11309 0.00026 0.00276 -0.00376 -0.00115 3.11193 D33 -1.01810 -0.00027 -0.00084 -0.00653 -0.00747 -1.02557 D34 1.09130 -0.00044 0.00051 -0.00191 -0.00155 1.08974 D35 1.01545 0.00076 -0.00498 0.02449 0.01948 1.03493 D36 -1.12450 0.00065 -0.00237 0.01904 0.01663 -1.10787 D37 3.04719 0.00130 -0.00383 0.01761 0.01364 3.06083 D38 -0.98271 0.00084 0.00187 0.01694 0.01885 -0.96386 D39 -3.12265 0.00072 0.00448 0.01149 0.01600 -3.10666 D40 1.04904 0.00137 0.00302 0.01005 0.01301 1.06205 D41 3.11962 0.00031 0.00029 0.02025 0.02053 3.14016 D42 0.97968 0.00019 0.00290 0.01480 0.01768 0.99736 D43 -1.13182 0.00084 0.00144 0.01337 0.01470 -1.11712 D44 -1.01434 0.00010 -0.00079 0.00860 0.00774 -1.00660 D45 3.12554 0.00254 0.00970 0.02028 0.02988 -3.12777 D46 0.96893 0.00309 0.01559 0.02546 0.04083 1.00976 D47 2.12044 -0.00127 -0.02282 0.02846 0.00570 2.12614 D48 -0.02287 0.00117 -0.01234 0.04014 0.02785 0.00498 D49 -2.17947 0.00172 -0.00644 0.04532 0.03880 -2.14068 D50 0.01693 -0.00037 -0.00178 -0.00486 -0.00665 0.01028 D51 3.13139 -0.00142 -0.02233 0.02047 -0.00192 3.12948 D52 -3.11755 0.00105 0.02099 -0.02560 -0.00457 -3.12211 D53 -0.00309 0.00000 0.00044 -0.00026 0.00017 -0.00292 D54 -1.07043 0.00119 -0.00780 0.01002 0.00223 -1.06820 D55 -3.11755 0.00062 -0.01308 0.00866 -0.00444 -3.12199 D56 1.05078 0.00025 0.00024 0.00186 0.00218 1.05297 D57 -3.06824 -0.00081 -0.02372 -0.00619 -0.02978 -3.09802 D58 1.16783 -0.00138 -0.02900 -0.00755 -0.03645 1.13138 D59 -0.94702 -0.00175 -0.01569 -0.01435 -0.02983 -0.97686 D60 1.04477 -0.00062 -0.01588 0.00181 -0.01402 1.03075 D61 -1.00235 -0.00119 -0.02116 0.00045 -0.02069 -1.02304 D62 -3.11721 -0.00156 -0.00784 -0.00635 -0.01407 -3.13128 D63 1.01025 -0.00076 -0.00115 -0.01287 -0.01399 0.99626 D64 -2.10544 0.00030 0.01868 -0.03692 -0.01833 -2.12377 D65 3.13745 -0.00186 -0.00439 -0.01716 -0.02143 3.11602 D66 0.02176 -0.00080 0.01544 -0.04121 -0.02578 -0.00402 D67 -0.97949 -0.00260 -0.01266 -0.02325 -0.03572 -1.01521 D68 2.18800 -0.00154 0.00718 -0.04730 -0.04006 2.14794 D69 -1.10026 0.00040 -0.00125 0.01559 0.01430 -1.08597 D70 1.01696 -0.00057 0.00288 0.01166 0.01457 1.03153 D71 3.06076 -0.00002 0.01020 0.01082 0.02106 3.08183 D72 0.89729 0.00165 0.01070 0.02930 0.03978 0.93706 D73 3.01451 0.00068 0.01482 0.02537 0.04005 3.05456 D74 -1.22487 0.00123 0.02214 0.02453 0.04654 -1.17833 D75 3.07348 0.00158 0.00034 0.02385 0.02408 3.09755 D76 -1.09248 0.00060 0.00446 0.01992 0.02435 -1.06813 D77 0.95132 0.00115 0.01178 0.01907 0.03084 0.98216 D78 0.03640 0.00013 0.00250 -0.01129 -0.00873 0.02767 D79 -2.06129 0.00003 -0.00179 -0.01215 -0.01398 -2.07526 D80 2.14226 0.00018 -0.00331 -0.01263 -0.01606 2.12620 D81 2.14044 0.00004 0.01108 -0.01404 -0.00285 2.13758 D82 0.04275 -0.00006 0.00679 -0.01489 -0.00810 0.03465 D83 -2.03689 0.00009 0.00527 -0.01538 -0.01019 -2.04707 D84 -2.05935 -0.00017 0.01130 -0.01400 -0.00253 -2.06189 D85 2.12614 -0.00026 0.00701 -0.01486 -0.00778 2.11836 D86 0.04650 -0.00011 0.00549 -0.01535 -0.00986 0.03664 Item Value Threshold Converged? Maximum Force 0.010623 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.101215 0.001800 NO RMS Displacement 0.022727 0.001200 NO Predicted change in Energy=-1.740501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904711 -1.615719 -0.259586 2 8 0 1.566642 -0.430118 -0.512702 3 6 0 0.791273 0.683089 -0.250508 4 6 0 -0.557419 0.233577 0.279027 5 6 0 -0.489926 -1.309031 0.254949 6 1 0 -1.336249 0.625457 -0.362239 7 1 0 -1.212257 -1.743605 -0.422408 8 8 0 1.188359 1.789854 -0.444982 9 8 0 1.423368 -2.675026 -0.419142 10 6 0 0.331629 0.113644 2.596235 11 6 0 -0.757432 0.723198 1.734688 12 6 0 -0.674439 -1.863711 1.691399 13 6 0 0.368960 -1.213759 2.579124 14 1 0 1.005104 0.732308 3.154095 15 1 0 -0.745889 1.802363 1.764781 16 1 0 -0.593253 -2.940124 1.686498 17 1 0 1.079052 -1.805992 3.120118 18 6 0 -2.118159 0.156944 2.225150 19 1 0 -2.918507 0.538878 1.600857 20 1 0 -2.294619 0.500078 3.235647 21 6 0 -2.075673 -1.402964 2.175778 22 1 0 -2.832940 -1.785923 1.500016 23 1 0 -2.267660 -1.821893 3.154351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381256 0.000000 3 C 2.301622 1.381727 0.000000 4 C 2.418227 2.361982 1.517049 0.000000 5 C 1.517834 2.364582 2.421879 1.544271 0.000000 6 H 3.171011 3.092515 2.131233 1.082298 2.199869 7 H 2.127068 3.075008 3.151590 2.197742 1.081401 8 O 3.422390 2.252989 1.191817 2.448250 3.592998 9 O 1.190208 2.251421 3.421245 3.587608 2.445616 10 C 3.387452 3.389162 2.939299 2.484802 2.860170 11 C 3.494336 3.432523 2.518154 1.548768 2.528071 12 C 2.522213 3.454807 3.522144 2.531226 1.550839 13 C 2.916655 3.407040 3.432666 2.871133 2.479627 14 H 4.144458 3.887410 3.411666 3.310019 3.848016 15 H 4.301840 3.939377 2.770745 2.168888 3.467835 16 H 2.790195 3.975142 4.335502 3.471979 2.172665 17 H 3.389542 3.915118 4.199935 3.861305 3.304217 18 C 4.295811 4.627983 3.856229 2.495832 2.946508 19 H 4.766606 5.051994 4.148592 2.723083 3.335302 20 H 5.189313 5.461201 4.659345 3.439548 3.926111 21 C 3.854731 4.630422 4.296260 2.929338 2.492588 22 H 4.134635 5.024496 4.721787 3.278291 2.695799 23 H 4.664913 5.485087 5.217764 3.926496 3.439461 6 7 8 9 10 6 H 0.000000 7 H 2.373067 0.000000 8 O 2.781423 4.271861 0.000000 9 O 4.302547 2.795367 4.471136 0.000000 10 C 3.434579 3.865897 3.576683 4.249832 0.000000 11 C 2.177542 3.308330 3.110437 4.576331 1.516533 12 C 3.294143 2.184457 4.624141 3.084381 2.396004 13 C 3.865497 3.433683 4.340314 3.498096 1.328038 14 H 4.225868 4.882439 3.755708 4.955088 1.071225 15 H 2.501569 4.192276 2.936753 5.433434 2.168901 16 H 4.178843 2.502460 5.485439 2.927585 3.317910 17 H 4.885942 4.219416 5.064780 3.660619 2.125582 18 C 2.743259 3.382648 4.552918 5.249262 2.478112 19 H 2.522852 3.494942 4.755707 5.767275 3.425637 20 H 3.725450 4.425719 5.228928 6.104277 2.730450 21 C 3.332081 2.759002 5.264634 4.538176 2.876106 22 H 3.394530 2.514781 5.721892 4.752876 3.850266 23 H 4.384456 3.730041 6.159869 5.207819 3.288480 11 12 13 14 15 11 C 0.000000 12 C 2.588602 0.000000 13 C 2.394501 1.516304 0.000000 14 H 2.263036 3.420477 2.126605 0.000000 15 H 1.079646 3.667505 3.317082 2.478142 0.000000 16 H 3.667316 1.079482 2.168634 4.265601 4.745589 17 H 3.418902 2.262587 1.071282 2.539605 4.264689 18 C 1.553311 2.540131 2.861797 3.308890 2.191454 19 H 2.173047 3.288841 3.851777 4.224298 2.518638 20 H 2.160001 3.255332 3.234643 3.308891 2.501591 21 C 2.540253 1.552536 2.484898 3.873975 3.494476 22 H 3.264735 2.168364 3.426954 4.879349 4.159529 23 H 3.282335 2.163407 2.766312 4.151498 4.169164 16 17 18 19 20 16 H 0.000000 17 H 2.477524 0.000000 18 C 3.493897 3.856973 0.000000 19 H 4.185403 4.877197 1.084515 0.000000 20 H 4.138780 4.088149 1.081658 1.750223 0.000000 21 C 2.190851 3.317604 1.561267 2.193548 2.189253 22 H 2.526490 4.234243 2.193505 2.328560 2.920274 23 H 2.491721 3.346925 2.191246 2.900032 2.323550 21 22 23 21 C 0.000000 22 H 1.084788 0.000000 23 H 1.081650 1.748616 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 -1.440581 1.161585 -0.193282 2 8 0 -2.148251 0.023729 0.141917 3 6 0 -1.475904 -1.139727 -0.179782 4 6 0 -0.128184 -0.783471 -0.778255 5 6 0 -0.111162 0.760455 -0.806108 6 1 0 -0.055730 -1.217698 -1.766975 7 1 0 -0.060334 1.154943 -1.811704 8 8 0 -1.951564 -2.216555 0.006275 9 8 0 -1.862466 2.253668 0.021107 10 6 0 0.895543 -0.631447 1.480751 11 6 0 1.018523 -1.300461 0.125330 12 6 0 1.066239 1.286751 0.055194 13 6 0 0.927340 0.695719 1.444642 14 1 0 0.784632 -1.211496 2.374488 15 1 0 0.974680 -2.376915 0.195757 16 1 0 1.062577 2.366147 0.068286 17 1 0 0.842741 1.326530 2.306364 18 6 0 2.353181 -0.828066 -0.513658 19 1 0 2.453328 -1.253932 -1.506021 20 1 0 3.175491 -1.192609 0.087089 21 6 0 2.370775 0.731787 -0.577711 22 1 0 2.444577 1.072509 -1.604954 23 1 0 3.221666 1.127034 -0.039445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2906099 0.9124443 0.6731955 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 835.1560788412 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= 3.20D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002232 -0.001747 0.002852 Ang= -0.46 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) = -605.720859363 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528113 -0.002107191 0.002963366 2 8 -0.001851745 0.000304310 -0.001078210 3 6 0.001366241 0.003630069 -0.003616370 4 6 0.000123543 -0.004985578 -0.000252206 5 6 0.001082167 0.005679038 -0.001012997 6 1 0.000517671 0.000679773 0.000969164 7 1 -0.000916393 -0.000896678 0.001171632 8 8 -0.001348836 -0.003809941 0.002932323 9 8 -0.001026701 0.000883309 -0.000092155 10 6 -0.000002710 -0.010800186 -0.002507876 11 6 -0.000457640 0.000472012 0.003108821 12 6 0.000125603 0.000058799 0.001343758 13 6 0.000413816 0.010623972 -0.001981082 14 1 -0.000319764 -0.000709619 0.000562816 15 1 -0.000076158 0.000319790 -0.000489206 16 1 0.000156708 -0.000235118 -0.000770140 17 1 -0.000488420 0.000554456 0.000562044 18 6 -0.000339065 -0.000063487 -0.001073987 19 1 0.000299885 -0.000204290 0.000017671 20 1 0.000095932 -0.000166870 -0.000055286 21 6 -0.000490645 -0.000013941 -0.001119061 22 1 0.000173202 0.000346637 0.000237799 23 1 0.000435195 0.000440734 0.000179184 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800186 RMS 0.002412078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009963499 RMS 0.001059732 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= -1.59D-03 DEPred=-1.74D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 4.3850D+00 9.0183D-01 Trust test= 9.14D-01 RLast= 3.01D-01 DXMaxT set to 2.61D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00761 0.01176 0.01531 0.02042 Eigenvalues --- 0.02088 0.02389 0.02878 0.03006 0.03432 Eigenvalues --- 0.03642 0.04068 0.04548 0.04743 0.04925 Eigenvalues --- 0.05215 0.05308 0.05346 0.05650 0.06131 Eigenvalues --- 0.06469 0.06719 0.07795 0.07838 0.07938 Eigenvalues --- 0.08506 0.08893 0.09337 0.10872 0.11143 Eigenvalues --- 0.13174 0.15935 0.16022 0.16338 0.19155 Eigenvalues --- 0.20719 0.22106 0.22581 0.24879 0.24972 Eigenvalues --- 0.25466 0.28080 0.30465 0.30672 0.32121 Eigenvalues --- 0.35317 0.35322 0.35333 0.35367 0.36569 Eigenvalues --- 0.36699 0.36877 0.36905 0.37150 0.37889 Eigenvalues --- 0.42763 0.43344 0.46050 0.49564 0.52191 Eigenvalues --- 0.56507 1.12130 1.12963 RFO step: Lambda=-9.70234505D-04 EMin= 5.56383880D-03 Quartic linear search produced a step of -0.04931. Iteration 1 RMS(Cart)= 0.01472478 RMS(Int)= 0.00047165 Iteration 2 RMS(Cart)= 0.00055742 RMS(Int)= 0.00010113 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00010113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61020 -0.00049 -0.00024 0.00027 -0.00002 2.61018 R2 2.86829 0.00001 -0.00043 0.00187 0.00139 2.86967 R3 2.24917 -0.00122 -0.00001 -0.00076 -0.00077 2.24840 R4 2.61109 -0.00078 -0.00013 0.00059 0.00048 2.61156 R5 2.86681 -0.00030 -0.00051 0.00427 0.00382 2.87063 R6 2.25221 -0.00447 -0.00028 -0.00132 -0.00160 2.25061 R7 2.91825 -0.00356 -0.00005 -0.01513 -0.01517 2.90308 R8 2.04525 -0.00070 -0.00011 -0.00102 -0.00114 2.04411 R9 2.92675 -0.00011 0.00305 0.00414 0.00719 2.93394 R10 2.04355 0.00024 -0.00008 0.00066 0.00058 2.04413 R11 2.93066 -0.00160 0.00250 -0.00117 0.00132 2.93198 R12 2.86583 -0.00055 -0.00047 -0.00695 -0.00744 2.85839 R13 2.50963 -0.00996 -0.00013 -0.01785 -0.01800 2.49163 R14 2.02432 -0.00032 -0.00004 -0.00028 -0.00031 2.02401 R15 2.04024 0.00031 0.00000 0.00058 0.00057 2.04081 R16 2.93533 -0.00097 -0.00085 0.00723 0.00638 2.94172 R17 2.86540 -0.00053 -0.00046 -0.00693 -0.00738 2.85802 R18 2.03992 0.00025 0.00002 0.00036 0.00038 2.04030 R19 2.93387 -0.00043 -0.00073 0.00663 0.00593 2.93979 R20 2.02443 -0.00035 -0.00002 -0.00093 -0.00095 2.02348 R21 2.04944 -0.00030 0.00003 -0.00117 -0.00113 2.04830 R22 2.04404 -0.00012 0.00006 -0.00082 -0.00076 2.04328 R23 2.95037 -0.00161 -0.00054 -0.00039 -0.00091 2.94946 R24 2.04995 -0.00039 0.00003 -0.00124 -0.00121 2.04875 R25 2.04402 -0.00009 0.00001 -0.00017 -0.00016 2.04386 A1 1.90605 -0.00067 -0.00027 -0.00130 -0.00223 1.90383 A2 2.13005 0.00081 0.00024 0.00208 0.00239 2.13244 A3 2.24680 -0.00012 0.00003 -0.00002 0.00009 2.24688 A4 1.96909 -0.00013 0.00020 -0.00158 -0.00201 1.96708 A5 1.90328 -0.00005 -0.00017 -0.00002 -0.00084 1.90244 A6 2.12968 0.00083 0.00030 0.00054 0.00066 2.13034 A7 2.25019 -0.00077 -0.00012 -0.00016 -0.00046 2.24973 A8 1.82522 0.00013 -0.00004 0.00069 0.00050 1.82573 A9 1.90249 -0.00023 0.00083 -0.00467 -0.00379 1.89870 A10 1.92752 -0.00002 -0.00077 0.00559 0.00492 1.93244 A11 1.96482 0.00086 0.00108 0.00677 0.00791 1.97273 A12 1.91356 -0.00035 0.00028 0.00166 0.00193 1.91550 A13 1.92782 -0.00036 -0.00135 -0.00932 -0.01070 1.91712 A14 1.82067 0.00073 0.00013 0.00358 0.00351 1.82418 A15 1.89675 0.00033 0.00104 0.00304 0.00409 1.90084 A16 1.92948 -0.00091 -0.00008 -0.00209 -0.00207 1.92741 A17 1.96276 0.00050 0.00129 0.00501 0.00636 1.96912 A18 1.91520 -0.00004 -0.00025 0.00275 0.00251 1.91772 A19 1.93581 -0.00056 -0.00200 -0.01139 -0.01344 1.92237 A20 1.99832 0.00121 0.00057 0.00497 0.00557 2.00388 A21 2.11204 0.00003 -0.00045 0.00059 0.00008 2.11212 A22 2.17279 -0.00124 -0.00013 -0.00544 -0.00563 2.16717 A23 1.89035 -0.00121 -0.00123 -0.00409 -0.00530 1.88505 A24 1.91858 0.00000 0.00146 -0.00305 -0.00156 1.91701 A25 1.86989 0.00039 -0.00132 -0.00873 -0.01009 1.85980 A26 1.95870 0.00077 0.00017 0.00658 0.00669 1.96539 A27 1.87883 0.00045 0.00106 0.00572 0.00677 1.88560 A28 1.94437 -0.00043 -0.00025 0.00282 0.00252 1.94690 A29 1.88293 -0.00083 -0.00115 -0.00396 -0.00508 1.87785 A30 1.92143 -0.00032 0.00089 -0.00753 -0.00660 1.91483 A31 1.86525 0.00040 -0.00088 -0.00357 -0.00450 1.86075 A32 1.95879 0.00068 0.00005 0.00768 0.00765 1.96644 A33 1.88725 0.00028 0.00110 0.00291 0.00401 1.89125 A34 1.94467 -0.00024 -0.00010 0.00385 0.00372 1.94839 A35 2.00054 0.00079 0.00038 0.00334 0.00373 2.00427 A36 2.17085 -0.00086 0.00014 -0.00537 -0.00535 2.16551 A37 2.11157 0.00009 -0.00052 0.00247 0.00184 2.11341 A38 1.91382 0.00029 -0.00050 0.00214 0.00165 1.91547 A39 1.89890 0.00015 -0.00003 -0.00096 -0.00097 1.89793 A40 1.90753 -0.00072 0.00050 -0.00136 -0.00089 1.90664 A41 1.88143 -0.00002 -0.00003 -0.00015 -0.00019 1.88124 A42 1.93237 0.00051 0.00000 -0.00141 -0.00140 1.93097 A43 1.92937 -0.00020 0.00003 0.00179 0.00183 1.93120 A44 1.90809 -0.00041 0.00059 -0.00070 -0.00014 1.90796 A45 1.90808 0.00022 -0.00048 0.00519 0.00472 1.91280 A46 1.90447 0.00014 0.00000 -0.00423 -0.00423 1.90024 A47 1.93202 0.00032 -0.00006 -0.00133 -0.00139 1.93063 A48 1.93214 -0.00038 -0.00002 0.00007 0.00005 1.93218 A49 1.87858 0.00012 -0.00004 0.00105 0.00102 1.87960 D1 -0.01293 0.00089 -0.00271 0.07046 0.06767 0.05474 D2 -3.13085 0.00023 -0.00290 0.03888 0.03586 -3.09498 D3 -0.00589 -0.00083 0.00137 -0.04312 -0.04178 -0.04767 D4 2.09130 0.00031 0.00350 -0.03385 -0.03039 2.06091 D5 -2.06351 -0.00074 0.00163 -0.04733 -0.04569 -2.10920 D6 3.10997 -0.00010 0.00158 -0.00876 -0.00723 3.10274 D7 -1.07602 0.00104 0.00370 0.00050 0.00416 -1.07186 D8 1.05235 -0.00001 0.00184 -0.01297 -0.01114 1.04122 D9 0.02676 -0.00057 0.00290 -0.06744 -0.06453 -0.03777 D10 -3.10692 -0.00163 0.00267 -0.11128 -0.10859 3.06767 D11 -0.02860 0.00000 -0.00182 0.03564 0.03387 0.00527 D12 -2.13355 -0.00096 -0.00351 0.02968 0.02624 -2.10731 D13 2.02868 -0.00034 -0.00188 0.04073 0.03886 2.06754 D14 3.10437 0.00117 -0.00157 0.08342 0.08186 -3.09696 D15 0.99942 0.00021 -0.00326 0.07746 0.07423 1.07365 D16 -1.12153 0.00083 -0.00164 0.08851 0.08685 -1.03468 D17 0.02016 0.00048 0.00027 0.00433 0.00460 0.02476 D18 -2.03210 -0.00060 -0.00175 -0.00397 -0.00570 -2.03780 D19 2.08756 -0.00020 0.00012 0.00518 0.00533 2.09289 D20 2.08311 0.00073 0.00183 0.00266 0.00446 2.08757 D21 0.03084 -0.00035 -0.00019 -0.00564 -0.00583 0.02501 D22 -2.13268 0.00005 0.00168 0.00350 0.00520 -2.12748 D23 -2.04664 0.00061 0.00105 -0.00340 -0.00238 -2.04903 D24 2.18428 -0.00047 -0.00097 -0.01170 -0.01268 2.17160 D25 0.02075 -0.00008 0.00091 -0.00255 -0.00165 0.01910 D26 -1.06536 -0.00047 -0.00025 -0.00826 -0.00843 -1.07379 D27 1.08032 -0.00031 0.00006 -0.00469 -0.00457 1.07576 D28 -3.08755 -0.00059 -0.00023 -0.00837 -0.00852 -3.09607 D29 0.93687 -0.00053 -0.00058 -0.00331 -0.00390 0.93297 D30 3.08256 -0.00036 -0.00027 0.00026 -0.00004 3.08251 D31 -1.08532 -0.00065 -0.00056 -0.00342 -0.00399 -1.08931 D32 3.11193 0.00007 0.00006 0.00002 0.00010 3.11203 D33 -1.02557 0.00023 0.00037 0.00359 0.00396 -1.02161 D34 1.08974 -0.00005 0.00008 -0.00009 0.00001 1.08975 D35 1.03493 0.00067 -0.00096 0.00917 0.00808 1.04300 D36 -1.10787 0.00057 -0.00082 0.00692 0.00597 -1.10190 D37 3.06083 0.00079 -0.00067 0.00878 0.00797 3.06880 D38 -0.96386 0.00033 -0.00093 0.00445 0.00356 -0.96030 D39 -3.10666 0.00023 -0.00079 0.00220 0.00145 -3.10520 D40 1.06205 0.00045 -0.00064 0.00406 0.00345 1.06549 D41 3.14016 0.00011 -0.00101 0.00407 0.00306 -3.13997 D42 0.99736 0.00000 -0.00087 0.00182 0.00096 0.99832 D43 -1.11712 0.00023 -0.00072 0.00368 0.00295 -1.11417 D44 -1.00660 -0.00018 -0.00038 0.00724 0.00688 -0.99972 D45 -3.12777 0.00016 -0.00147 0.00965 0.00821 -3.11956 D46 1.00976 -0.00011 -0.00201 -0.00210 -0.00414 1.00562 D47 2.12614 0.00018 -0.00028 0.02159 0.02132 2.14746 D48 0.00498 0.00051 -0.00137 0.02400 0.02265 0.02763 D49 -2.14068 0.00025 -0.00191 0.01225 0.01030 -2.13038 D50 0.01028 0.00003 0.00033 -0.00592 -0.00561 0.00466 D51 3.12948 0.00052 0.00009 0.01680 0.01680 -3.13691 D52 -3.12211 -0.00034 0.00023 -0.02087 -0.02061 3.14046 D53 -0.00292 0.00014 -0.00001 0.00184 0.00180 -0.00111 D54 -1.06820 -0.00011 -0.00011 0.01051 0.01039 -1.05780 D55 -3.12199 -0.00034 0.00022 0.01003 0.01024 -3.11175 D56 1.05297 0.00025 -0.00011 0.00925 0.00914 1.06211 D57 -3.09802 0.00088 0.00147 0.01682 0.01831 -3.07971 D58 1.13138 0.00065 0.00180 0.01634 0.01815 1.14953 D59 -0.97686 0.00123 0.00147 0.01557 0.01705 -0.95981 D60 1.03075 -0.00011 0.00069 0.00290 0.00359 1.03433 D61 -1.02304 -0.00034 0.00102 0.00242 0.00343 -1.01961 D62 -3.13128 0.00025 0.00069 0.00165 0.00233 -3.12894 D63 0.99626 0.00050 0.00069 0.00203 0.00269 0.99895 D64 -2.12377 0.00005 0.00090 -0.01973 -0.01888 -2.14266 D65 3.11602 -0.00003 0.00106 -0.00524 -0.00421 3.11180 D66 -0.00402 -0.00049 0.00127 -0.02700 -0.02579 -0.02981 D67 -1.01521 0.00031 0.00176 0.00675 0.00853 -1.00668 D68 2.14794 -0.00014 0.00198 -0.01501 -0.01305 2.13489 D69 -1.08597 -0.00038 -0.00071 0.00618 0.00547 -1.08049 D70 1.03153 -0.00011 -0.00072 0.00735 0.00663 1.03816 D71 3.08183 0.00025 -0.00104 0.00916 0.00811 3.08994 D72 0.93706 -0.00100 -0.00196 0.00120 -0.00075 0.93631 D73 3.05456 -0.00073 -0.00198 0.00236 0.00040 3.05496 D74 -1.17833 -0.00037 -0.00230 0.00417 0.00188 -1.17645 D75 3.09755 -0.00010 -0.00119 0.01540 0.01422 3.11177 D76 -1.06813 0.00017 -0.00120 0.01657 0.01537 -1.05276 D77 0.98216 0.00052 -0.00152 0.01837 0.01685 0.99901 D78 0.02767 -0.00012 0.00043 -0.01179 -0.01136 0.01631 D79 -2.07526 -0.00032 0.00069 -0.01694 -0.01625 -2.09151 D80 2.12620 -0.00044 0.00079 -0.01744 -0.01665 2.10955 D81 2.13758 0.00010 0.00014 -0.01091 -0.01077 2.12681 D82 0.03465 -0.00011 0.00040 -0.01606 -0.01566 0.01899 D83 -2.04707 -0.00022 0.00050 -0.01656 -0.01606 -2.06314 D84 -2.06189 0.00027 0.00012 -0.01086 -0.01073 -2.07261 D85 2.11836 0.00007 0.00038 -0.01600 -0.01561 2.10275 D86 0.03664 -0.00005 0.00049 -0.01651 -0.01602 0.02062 Item Value Threshold Converged? Maximum Force 0.009963 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.108526 0.001800 NO RMS Displacement 0.014748 0.001200 NO Predicted change in Energy=-5.147110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903345 -1.617069 -0.261749 2 8 0 1.546049 -0.433989 -0.570131 3 6 0 0.789155 0.680379 -0.261651 4 6 0 -0.556414 0.229754 0.280526 5 6 0 -0.488993 -1.304839 0.257821 6 1 0 -1.338086 0.628380 -0.352049 7 1 0 -1.218639 -1.747076 -0.407111 8 8 0 1.211312 1.786605 -0.389943 9 8 0 1.420445 -2.677654 -0.414704 10 6 0 0.332373 0.110909 2.592712 11 6 0 -0.754767 0.724666 1.738677 12 6 0 -0.668525 -1.862078 1.694664 13 6 0 0.374078 -1.206791 2.572687 14 1 0 0.998843 0.725257 3.163291 15 1 0 -0.742868 1.804251 1.764074 16 1 0 -0.584183 -2.938375 1.681024 17 1 0 1.079771 -1.793138 3.124739 18 6 0 -2.122568 0.156506 2.217837 19 1 0 -2.917298 0.530759 1.582846 20 1 0 -2.310936 0.506175 3.223503 21 6 0 -2.074373 -1.403011 2.177327 22 1 0 -2.833409 -1.791131 1.507545 23 1 0 -2.259637 -1.816966 3.159213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381248 0.000000 3 C 2.300284 1.381979 0.000000 4 C 2.415722 2.363160 1.519071 0.000000 5 C 1.518567 2.363320 2.417562 1.536241 0.000000 6 H 3.173989 3.081303 2.129797 1.081696 2.197780 7 H 2.130927 3.065008 3.153559 2.195278 1.081708 8 O 3.419982 2.252900 1.190971 2.449116 3.587152 9 O 1.189802 2.252547 3.420283 3.583900 2.445989 10 C 3.385242 3.431253 2.946241 2.479973 2.851438 11 C 3.497822 3.459311 2.527246 1.552574 2.526353 12 C 2.521579 3.474633 3.523648 2.527473 1.551537 13 C 2.912470 3.442099 3.430332 2.860678 2.472471 14 H 4.150483 3.947369 3.431649 3.312805 3.844048 15 H 4.303418 3.961991 2.777363 2.171340 3.464057 16 H 2.780820 3.984663 4.330754 3.463987 2.168642 17 H 3.395649 3.964438 4.203616 3.854704 3.304342 18 C 4.295354 4.645450 3.860109 2.492264 2.940368 19 H 4.755313 5.048516 4.142747 2.713008 3.319906 20 H 5.194877 5.491075 4.667678 3.437422 3.923585 21 C 3.855089 4.647040 4.299875 2.927110 2.491500 22 H 4.138119 5.033709 4.728783 3.282417 2.700847 23 H 4.663410 5.504896 5.218637 3.921335 3.437372 6 7 8 9 10 6 H 0.000000 7 H 2.379094 0.000000 8 O 2.800421 4.288574 0.000000 9 O 4.306191 2.798356 4.469224 0.000000 10 C 3.424883 3.854437 3.532240 4.243175 0.000000 11 C 2.172710 3.305918 3.086132 4.576503 1.512595 12 C 3.292374 2.175618 4.603506 3.078700 2.387670 13 C 3.854016 3.421675 4.294014 3.490391 1.318512 14 H 4.222350 4.876211 3.714441 4.955765 1.071059 15 H 2.492977 4.189550 2.908422 5.432722 2.170297 16 H 4.174146 2.486371 5.462431 2.911801 3.312006 17 H 4.878303 4.214116 5.018452 3.664163 2.113541 18 C 2.728075 3.366165 4.535692 5.245539 2.483816 19 H 2.499451 3.468992 4.744941 5.753271 3.428769 20 H 3.707552 4.410398 5.206028 6.107088 2.746127 21 C 3.326621 2.744081 5.249786 4.533993 2.873486 22 H 3.398251 2.505061 5.723673 4.751446 3.849353 23 H 4.376977 3.715808 6.134307 5.201602 3.279655 11 12 13 14 15 11 C 0.000000 12 C 2.588555 0.000000 13 C 2.387548 1.512398 0.000000 14 H 2.259352 3.410467 2.114700 0.000000 15 H 1.079950 3.667740 3.311767 2.481047 0.000000 16 H 3.667463 1.079682 2.170647 4.257380 4.746006 17 H 3.409697 2.259736 1.070778 2.519990 4.256129 18 C 1.556689 2.542171 2.866660 3.310675 2.196483 19 H 2.176792 3.285598 3.851236 4.227505 2.526414 20 H 2.161969 3.262435 3.250710 3.317569 2.504750 21 C 2.541807 1.555671 2.487916 3.866046 3.497172 22 H 3.271606 2.174113 3.429862 4.874409 4.166886 23 H 3.277567 2.163001 2.766366 4.132869 4.166559 16 17 18 19 20 16 H 0.000000 17 H 2.482865 0.000000 18 C 3.497582 3.857273 0.000000 19 H 4.181860 4.873857 1.083916 0.000000 20 H 4.150402 4.097986 1.081256 1.749295 0.000000 21 C 2.196434 3.316385 1.560788 2.191665 2.189849 22 H 2.530865 4.234182 2.191598 2.324625 2.914636 23 H 2.499948 3.339670 2.190791 2.903319 2.324596 21 22 23 21 C 0.000000 22 H 1.084150 0.000000 23 H 1.081565 1.748682 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 -1.447418 1.154968 -0.185519 2 8 0 -2.173537 0.012051 0.087126 3 6 0 -1.474240 -1.145120 -0.198888 4 6 0 -0.121965 -0.774211 -0.783144 5 6 0 -0.113871 0.761952 -0.796450 6 1 0 -0.039017 -1.206382 -1.771280 7 1 0 -0.051223 1.172560 -1.795233 8 8 0 -1.913896 -2.225387 0.042229 9 8 0 -1.870224 2.243623 0.041845 10 6 0 0.897477 -0.636480 1.473410 11 6 0 1.028320 -1.297120 0.119018 12 6 0 1.057176 1.290867 0.073126 13 6 0 0.915442 0.681705 1.450144 14 1 0 0.804354 -1.221161 2.365959 15 1 0 0.987558 -2.374739 0.177057 16 1 0 1.038398 2.370227 0.091658 17 1 0 0.837632 1.298229 2.322159 18 6 0 2.357046 -0.809268 -0.528875 19 1 0 2.448607 -1.217775 -1.528681 20 1 0 3.186278 -1.181005 0.057044 21 6 0 2.367208 0.750969 -0.569089 22 1 0 2.444573 1.106023 -1.590525 23 1 0 3.213042 1.142155 -0.020162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927964 0.9130176 0.6737770 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 835.5270896690 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= 3.19D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002690 0.000368 -0.003200 Ang= -0.48 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) = -605.721190254 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000958858 -0.001690591 -0.003106625 2 8 -0.001130652 0.000249453 0.000321388 3 6 0.002827616 0.002692402 0.004016894 4 6 -0.000098418 0.000020623 -0.000869195 5 6 0.000702451 0.000869432 0.000978257 6 1 -0.000201714 -0.000192487 0.000040739 7 1 0.000104956 -0.000239662 -0.000096007 8 8 -0.002205420 -0.002504835 -0.000889436 9 8 -0.000028638 0.000603550 0.001374524 10 6 0.000024683 0.001295034 0.000345706 11 6 -0.001791036 -0.000144319 -0.001287319 12 6 -0.001834399 0.000537548 -0.001775622 13 6 0.000229832 -0.001134730 0.000942924 14 1 0.000063160 -0.000086441 -0.000068146 15 1 0.000100446 -0.000160469 -0.000134035 16 1 0.000113263 0.000007462 0.000195579 17 1 0.000079856 -0.000200131 0.000051633 18 6 0.001845840 0.000294700 -0.000364238 19 1 0.000369775 0.000271414 -0.000286015 20 1 -0.000035681 -0.000289631 0.000355677 21 6 0.001393195 -0.000515084 0.000161322 22 1 0.000398986 -0.000168038 -0.000190644 23 1 0.000030755 0.000484800 0.000282638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016894 RMS 0.001118727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012534 RMS 0.000480233 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= -3.31D-04 DEPred=-5.15D-04 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 4.3850D+00 7.3362D-01 Trust test= 6.43D-01 RLast= 2.45D-01 DXMaxT set to 2.61D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00532 0.00730 0.01322 0.01782 0.02021 Eigenvalues --- 0.02095 0.02396 0.02863 0.02994 0.03487 Eigenvalues --- 0.03645 0.04196 0.04707 0.04875 0.04940 Eigenvalues --- 0.05151 0.05291 0.05384 0.05626 0.06092 Eigenvalues --- 0.06591 0.06737 0.07785 0.07842 0.07912 Eigenvalues --- 0.08586 0.08860 0.09661 0.10926 0.11173 Eigenvalues --- 0.13131 0.15944 0.16021 0.16371 0.19242 Eigenvalues --- 0.20734 0.22126 0.22311 0.24962 0.25069 Eigenvalues --- 0.25478 0.28073 0.30547 0.31223 0.32598 Eigenvalues --- 0.35308 0.35326 0.35336 0.35368 0.36541 Eigenvalues --- 0.36700 0.36880 0.36905 0.37074 0.37883 Eigenvalues --- 0.42286 0.43297 0.45998 0.48009 0.52204 Eigenvalues --- 0.55660 1.11404 1.12973 RFO step: Lambda=-2.47614443D-04 EMin= 5.31913265D-03 Quartic linear search produced a step of -0.24429. Iteration 1 RMS(Cart)= 0.00642838 RMS(Int)= 0.00007924 Iteration 2 RMS(Cart)= 0.00006720 RMS(Int)= 0.00005032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61018 0.00027 0.00000 0.00023 0.00025 2.61043 R2 2.86967 -0.00072 -0.00034 -0.00098 -0.00132 2.86835 R3 2.24840 -0.00073 0.00019 -0.00150 -0.00131 2.24709 R4 2.61156 -0.00003 -0.00012 -0.00094 -0.00103 2.61053 R5 2.87063 -0.00124 -0.00093 -0.00366 -0.00459 2.86603 R6 2.25061 -0.00301 0.00039 -0.00484 -0.00444 2.24616 R7 2.90308 -0.00018 0.00371 -0.00705 -0.00335 2.89973 R8 2.04411 0.00005 0.00028 -0.00078 -0.00050 2.04360 R9 2.93394 -0.00119 -0.00176 -0.00832 -0.01007 2.92387 R10 2.04413 0.00009 -0.00014 0.00074 0.00060 2.04473 R11 2.93198 -0.00051 -0.00032 -0.00767 -0.00799 2.92399 R12 2.85839 0.00028 0.00182 -0.00142 0.00040 2.85879 R13 2.49163 0.00100 0.00440 -0.00994 -0.00554 2.48609 R14 2.02401 -0.00005 0.00008 -0.00037 -0.00029 2.02372 R15 2.04081 -0.00016 -0.00014 0.00001 -0.00013 2.04067 R16 2.94172 -0.00206 -0.00156 -0.00528 -0.00684 2.93487 R17 2.85802 0.00050 0.00180 -0.00088 0.00091 2.85893 R18 2.04030 0.00000 -0.00009 0.00020 0.00010 2.04041 R19 2.93979 -0.00171 -0.00145 -0.00353 -0.00499 2.93480 R20 2.02348 0.00019 0.00023 -0.00006 0.00018 2.02365 R21 2.04830 -0.00001 0.00028 -0.00058 -0.00030 2.04800 R22 2.04328 0.00024 0.00019 0.00019 0.00038 2.04366 R23 2.94946 -0.00005 0.00022 -0.00178 -0.00157 2.94789 R24 2.04875 -0.00010 0.00029 -0.00069 -0.00040 2.04835 R25 2.04386 0.00007 0.00004 0.00003 0.00007 2.04393 A1 1.90383 -0.00078 0.00054 -0.00443 -0.00386 1.89997 A2 2.13244 0.00064 -0.00058 0.00349 0.00271 2.13515 A3 2.24688 0.00015 -0.00002 0.00113 0.00092 2.24780 A4 1.96708 0.00060 0.00049 0.00113 0.00188 1.96896 A5 1.90244 -0.00044 0.00021 -0.00157 -0.00145 1.90100 A6 2.13034 0.00097 -0.00016 0.00482 0.00434 2.13468 A7 2.24973 -0.00049 0.00011 -0.00205 -0.00225 2.24748 A8 1.82573 0.00029 -0.00012 0.00082 0.00074 1.82647 A9 1.89870 0.00049 0.00093 0.00283 0.00375 1.90245 A10 1.93244 -0.00096 -0.00120 -0.00627 -0.00750 1.92494 A11 1.97273 -0.00035 -0.00193 0.00100 -0.00095 1.97177 A12 1.91550 0.00044 -0.00047 0.00073 0.00024 1.91574 A13 1.91712 0.00007 0.00261 0.00066 0.00328 1.92040 A14 1.82418 0.00035 -0.00086 0.00269 0.00189 1.82607 A15 1.90084 -0.00022 -0.00100 -0.00231 -0.00331 1.89753 A16 1.92741 -0.00013 0.00051 -0.00267 -0.00219 1.92522 A17 1.96912 -0.00003 -0.00155 0.00207 0.00050 1.96962 A18 1.91772 -0.00019 -0.00061 0.00067 0.00006 1.91777 A19 1.92237 0.00021 0.00328 -0.00047 0.00282 1.92520 A20 2.00388 -0.00021 -0.00136 0.00100 -0.00036 2.00352 A21 2.11212 0.00018 -0.00002 0.00209 0.00208 2.11421 A22 2.16717 0.00003 0.00137 -0.00312 -0.00173 2.16544 A23 1.88505 0.00019 0.00129 -0.00134 -0.00006 1.88500 A24 1.91701 0.00004 0.00038 -0.00349 -0.00312 1.91389 A25 1.85980 -0.00017 0.00246 0.00163 0.00410 1.86390 A26 1.96539 -0.00012 -0.00163 0.00143 -0.00019 1.96520 A27 1.88560 -0.00015 -0.00165 -0.00052 -0.00216 1.88343 A28 1.94690 0.00020 -0.00062 0.00224 0.00164 1.94854 A29 1.87785 0.00026 0.00124 0.00046 0.00169 1.87955 A30 1.91483 0.00013 0.00161 -0.00215 -0.00055 1.91428 A31 1.86075 -0.00005 0.00110 0.00283 0.00394 1.86469 A32 1.96644 -0.00024 -0.00187 -0.00024 -0.00209 1.96435 A33 1.89125 -0.00025 -0.00098 -0.00335 -0.00433 1.88693 A34 1.94839 0.00016 -0.00091 0.00255 0.00164 1.95003 A35 2.00427 -0.00032 -0.00091 -0.00018 -0.00110 2.00317 A36 2.16551 0.00028 0.00131 -0.00126 0.00008 2.16558 A37 2.11341 0.00004 -0.00045 0.00144 0.00101 2.11443 A38 1.91547 -0.00047 -0.00040 -0.00009 -0.00050 1.91497 A39 1.89793 0.00013 0.00024 0.00087 0.00110 1.89903 A40 1.90664 0.00032 0.00022 -0.00025 -0.00003 1.90661 A41 1.88124 0.00018 0.00005 0.00136 0.00141 1.88265 A42 1.93097 0.00003 0.00034 0.00210 0.00244 1.93341 A43 1.93120 -0.00020 -0.00045 -0.00398 -0.00443 1.92677 A44 1.90796 0.00013 0.00003 -0.00115 -0.00113 1.90683 A45 1.91280 -0.00043 -0.00115 0.00175 0.00060 1.91340 A46 1.90024 0.00029 0.00103 0.00055 0.00158 1.90182 A47 1.93063 0.00007 0.00034 0.00146 0.00180 1.93243 A48 1.93218 -0.00024 -0.00001 -0.00525 -0.00526 1.92692 A49 1.87960 0.00018 -0.00025 0.00273 0.00247 1.88207 D1 0.05474 -0.00018 -0.01653 0.02998 0.01349 0.06823 D2 -3.09498 0.00082 -0.00876 0.05302 0.04432 -3.05066 D3 -0.04767 0.00053 0.01021 -0.00966 0.00055 -0.04712 D4 2.06091 0.00058 0.00742 -0.00691 0.00050 2.06142 D5 -2.10920 0.00062 0.01116 -0.01064 0.00051 -2.10869 D6 3.10274 -0.00055 0.00177 -0.03466 -0.03287 3.06987 D7 -1.07186 -0.00050 -0.00102 -0.03192 -0.03292 -1.10478 D8 1.04122 -0.00046 0.00272 -0.03565 -0.03291 1.00830 D9 -0.03777 -0.00026 0.01577 -0.03783 -0.02210 -0.05987 D10 3.06767 0.00087 0.02653 -0.00550 0.02114 3.08881 D11 0.00527 0.00056 -0.00827 0.02912 0.02083 0.02610 D12 -2.10731 0.00056 -0.00641 0.02606 0.01961 -2.08770 D13 2.06754 0.00076 -0.00949 0.02733 0.01782 2.08536 D14 -3.09696 -0.00071 -0.02000 -0.00627 -0.02623 -3.12318 D15 1.07365 -0.00071 -0.01813 -0.00933 -0.02744 1.04621 D16 -1.03468 -0.00050 -0.02122 -0.00807 -0.02923 -1.06392 D17 0.02476 -0.00062 -0.00112 -0.01131 -0.01244 0.01232 D18 -2.03780 -0.00055 0.00139 -0.01126 -0.00988 -2.04769 D19 2.09289 -0.00067 -0.00130 -0.01262 -0.01394 2.07895 D20 2.08757 -0.00003 -0.00109 -0.00687 -0.00795 2.07963 D21 0.02501 0.00003 0.00142 -0.00682 -0.00539 0.01962 D22 -2.12748 -0.00009 -0.00127 -0.00817 -0.00944 -2.13693 D23 -2.04903 0.00013 0.00058 -0.00478 -0.00418 -2.05321 D24 2.17160 0.00020 0.00310 -0.00473 -0.00163 2.16997 D25 0.01910 0.00008 0.00040 -0.00608 -0.00568 0.01342 D26 -1.07379 -0.00001 0.00206 0.00562 0.00764 -1.06615 D27 1.07576 -0.00001 0.00112 0.00434 0.00543 1.08118 D28 -3.09607 0.00015 0.00208 0.00605 0.00810 -3.08797 D29 0.93297 0.00004 0.00095 0.00345 0.00441 0.93738 D30 3.08251 0.00004 0.00001 0.00217 0.00220 3.08471 D31 -1.08931 0.00021 0.00098 0.00388 0.00487 -1.08444 D32 3.11203 -0.00005 -0.00002 0.00566 0.00564 3.11767 D33 -1.02161 -0.00005 -0.00097 0.00439 0.00343 -1.01818 D34 1.08975 0.00012 0.00000 0.00610 0.00610 1.09585 D35 1.04300 0.00009 -0.00197 0.00684 0.00490 1.04790 D36 -1.10190 0.00015 -0.00146 0.00815 0.00672 -1.09517 D37 3.06880 -0.00009 -0.00195 0.00460 0.00269 3.07149 D38 -0.96030 -0.00014 -0.00087 0.00471 0.00383 -0.95647 D39 -3.10520 -0.00009 -0.00035 0.00602 0.00565 -3.09955 D40 1.06549 -0.00033 -0.00084 0.00247 0.00162 1.06711 D41 -3.13997 -0.00012 -0.00075 0.00194 0.00119 -3.13878 D42 0.99832 -0.00007 -0.00023 0.00325 0.00301 1.00133 D43 -1.11417 -0.00031 -0.00072 -0.00030 -0.00102 -1.11520 D44 -0.99972 0.00013 -0.00168 0.00167 -0.00002 -0.99974 D45 -3.11956 0.00002 -0.00201 0.00607 0.00405 -3.11551 D46 1.00562 -0.00004 0.00101 0.00263 0.00365 1.00927 D47 2.14746 0.00010 -0.00521 0.00621 0.00100 2.14846 D48 0.02763 -0.00001 -0.00553 0.01061 0.00507 0.03269 D49 -2.13038 -0.00007 -0.00252 0.00717 0.00466 -2.12572 D50 0.00466 0.00011 0.00137 -0.00270 -0.00133 0.00334 D51 -3.13691 0.00000 -0.00410 0.00661 0.00253 -3.13439 D52 3.14046 0.00014 0.00503 -0.00739 -0.00236 3.13810 D53 -0.00111 0.00003 -0.00044 0.00193 0.00149 0.00038 D54 -1.05780 -0.00014 -0.00254 0.00176 -0.00078 -1.05858 D55 -3.11175 -0.00016 -0.00250 -0.00034 -0.00284 -3.11459 D56 1.06211 -0.00019 -0.00223 0.00413 0.00190 1.06401 D57 -3.07971 -0.00020 -0.00447 0.00275 -0.00173 -3.08144 D58 1.14953 -0.00023 -0.00443 0.00065 -0.00379 1.14574 D59 -0.95981 -0.00026 -0.00417 0.00512 0.00095 -0.95885 D60 1.03433 -0.00007 -0.00088 -0.00019 -0.00106 1.03327 D61 -1.01961 -0.00010 -0.00084 -0.00228 -0.00312 -1.02273 D62 -3.12894 -0.00013 -0.00057 0.00219 0.00162 -3.12732 D63 0.99895 -0.00018 -0.00066 0.00012 -0.00053 0.99842 D64 -2.14266 -0.00007 0.00461 -0.00889 -0.00426 -2.14692 D65 3.11180 0.00001 0.00103 -0.00240 -0.00137 3.11043 D66 -0.02981 0.00012 0.00630 -0.01141 -0.00510 -0.03490 D67 -1.00668 -0.00013 -0.00208 -0.00173 -0.00382 -1.01050 D68 2.13489 -0.00002 0.00319 -0.01074 -0.00755 2.12735 D69 -1.08049 0.00023 -0.00134 0.00738 0.00604 -1.07445 D70 1.03816 0.00013 -0.00162 0.00955 0.00794 1.04610 D71 3.08994 0.00026 -0.00198 0.01416 0.01219 3.10213 D72 0.93631 0.00038 0.00018 0.00772 0.00790 0.94421 D73 3.05496 0.00028 -0.00010 0.00989 0.00979 3.06475 D74 -1.17645 0.00041 -0.00046 0.01450 0.01404 -1.16241 D75 3.11177 0.00000 -0.00347 0.00676 0.00328 3.11505 D76 -1.05276 -0.00010 -0.00375 0.00893 0.00517 -1.04759 D77 0.99901 0.00004 -0.00412 0.01354 0.00942 1.00844 D78 0.01631 -0.00007 0.00277 -0.00875 -0.00598 0.01033 D79 -2.09151 0.00034 0.00397 -0.01111 -0.00714 -2.09865 D80 2.10955 0.00023 0.00407 -0.01207 -0.00800 2.10155 D81 2.12681 -0.00043 0.00263 -0.00770 -0.00507 2.12174 D82 0.01899 -0.00002 0.00383 -0.01006 -0.00623 0.01276 D83 -2.06314 -0.00013 0.00392 -0.01102 -0.00709 -2.07023 D84 -2.07261 -0.00031 0.00262 -0.00721 -0.00460 -2.07721 D85 2.10275 0.00010 0.00381 -0.00957 -0.00576 2.09699 D86 0.02062 -0.00002 0.00391 -0.01053 -0.00662 0.01400 Item Value Threshold Converged? Maximum Force 0.003013 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.041297 0.001800 NO RMS Displacement 0.006432 0.001200 NO Predicted change in Energy=-1.644845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897068 -1.618993 -0.266073 2 8 0 1.540494 -0.435392 -0.571525 3 6 0 0.794167 0.679977 -0.243957 4 6 0 -0.556176 0.231327 0.280905 5 6 0 -0.492698 -1.301614 0.255214 6 1 0 -1.332546 0.632379 -0.356195 7 1 0 -1.222551 -1.741266 -0.411721 8 8 0 1.207802 1.785239 -0.385793 9 8 0 1.421067 -2.678865 -0.392851 10 6 0 0.329819 0.109062 2.589460 11 6 0 -0.757026 0.722365 1.734353 12 6 0 -0.669363 -1.859629 1.687547 13 6 0 0.373094 -1.205623 2.567531 14 1 0 0.994787 0.721723 3.163307 15 1 0 -0.744136 1.801905 1.758140 16 1 0 -0.581963 -2.935709 1.671917 17 1 0 1.077235 -1.792138 3.121563 18 6 0 -2.120436 0.155063 2.215292 19 1 0 -2.916161 0.529287 1.581803 20 1 0 -2.306870 0.502422 3.222333 21 6 0 -2.070464 -1.403657 2.178375 22 1 0 -2.833751 -1.796260 1.516423 23 1 0 -2.246717 -1.810075 3.165099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381380 0.000000 3 C 2.301378 1.381431 0.000000 4 C 2.415530 2.359486 1.516640 0.000000 5 C 1.517866 2.359599 2.414933 1.534470 0.000000 6 H 3.169854 3.072598 2.130205 1.081429 2.195334 7 H 2.128132 3.060271 3.155585 2.194290 1.082026 8 O 3.420480 2.253083 1.188619 2.443512 3.582074 9 O 1.189107 2.253743 3.420086 3.582269 2.445261 10 C 3.385560 3.428409 2.927426 2.475755 2.848727 11 C 3.495667 3.454862 2.514301 1.547246 2.520757 12 C 2.515599 3.466312 3.510303 2.522607 1.547310 13 C 2.911140 3.436532 3.411343 2.856051 2.470955 14 H 4.153209 3.947870 3.413421 3.309715 3.842331 15 H 4.300410 3.956307 2.762878 2.164317 3.457433 16 H 2.770754 3.973593 4.317117 3.459147 2.164551 17 H 3.396839 3.961599 4.185476 3.851205 3.304733 18 C 4.290661 4.638684 3.849462 2.488891 2.934850 19 H 4.750838 5.042737 4.137952 2.711207 3.314394 20 H 5.189854 5.484073 4.654366 3.433718 3.917851 21 C 3.850706 4.640959 4.291309 2.926880 2.489639 22 H 4.138566 5.034432 4.732070 3.290131 2.704783 23 H 4.657557 5.495005 5.202788 3.917120 3.435483 6 7 8 9 10 6 H 0.000000 7 H 2.376840 0.000000 8 O 2.789862 4.282934 0.000000 9 O 4.306745 2.805024 4.469200 0.000000 10 C 3.422601 3.852357 3.525984 4.225818 0.000000 11 C 2.170187 3.300277 3.079817 4.564806 1.512806 12 C 3.290409 2.174155 4.594295 3.060898 2.384860 13 C 3.851705 3.421833 4.285338 3.468797 1.315580 14 H 4.220349 4.874805 3.711139 4.938823 1.070905 15 H 2.486851 4.182253 2.899447 5.421454 2.170297 16 H 4.172273 2.485678 5.452044 2.888142 3.308151 17 H 4.876487 4.216124 5.011609 3.640825 2.111001 18 C 2.731509 3.362062 4.527724 5.232189 2.479086 19 H 2.504855 3.463793 4.738768 5.744827 3.424667 20 H 3.711072 4.406385 5.197799 6.089963 2.739961 21 C 3.333767 2.746185 5.243190 4.519750 2.866821 22 H 3.414469 2.513311 5.725357 4.746345 3.845755 23 H 4.381872 3.721195 6.121179 5.183285 3.263891 11 12 13 14 15 11 C 0.000000 12 C 2.583906 0.000000 13 C 2.385057 1.512882 0.000000 14 H 2.260698 3.407439 2.110952 0.000000 15 H 1.079878 3.662978 3.308858 2.482970 0.000000 16 H 3.662794 1.079737 2.169667 4.252905 4.741173 17 H 3.407579 2.260876 1.070872 2.515560 4.253641 18 C 1.553068 2.538329 2.862382 3.305215 2.194374 19 H 2.173112 3.281189 3.847177 4.222996 2.523558 20 H 2.159740 3.258264 3.244747 3.309458 2.504926 21 C 2.538158 1.553032 2.482264 3.857861 3.494477 22 H 3.271659 2.172067 3.426008 4.869308 4.167938 23 H 3.267946 2.161866 2.754244 4.113072 4.157365 16 17 18 19 20 16 H 0.000000 17 H 2.482371 0.000000 18 C 3.495001 3.852016 0.000000 19 H 4.178851 4.868993 1.083757 0.000000 20 H 4.147269 4.089906 1.081456 1.750227 0.000000 21 C 2.195295 3.308857 1.559958 2.192572 2.186063 22 H 2.528453 4.227565 2.192007 2.327924 2.910613 23 H 2.503608 3.324286 2.186287 2.903032 2.313987 21 22 23 21 C 0.000000 22 H 1.083939 0.000000 23 H 1.081603 1.750123 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 -1.446279 1.157329 -0.197029 2 8 0 -2.172220 0.014926 0.078895 3 6 0 -1.467509 -1.143911 -0.183461 4 6 0 -0.123099 -0.777060 -0.781940 5 6 0 -0.113073 0.757241 -0.802349 6 1 0 -0.046218 -1.212837 -1.768691 7 1 0 -0.050089 1.163751 -1.803130 8 8 0 -1.911970 -2.222788 0.043021 9 8 0 -1.854818 2.246039 0.051530 10 6 0 0.892909 -0.633572 1.471169 11 6 0 1.024102 -1.295844 0.117373 12 6 0 1.052054 1.287417 0.066880 13 6 0 0.909448 0.681660 1.445841 14 1 0 0.801503 -1.215293 2.365643 15 1 0 0.980493 -2.373220 0.176509 16 1 0 1.030610 2.366796 0.084559 17 1 0 0.833472 1.299596 2.317133 18 6 0 2.352266 -0.810730 -0.525017 19 1 0 2.446618 -1.220836 -1.523736 20 1 0 3.180089 -1.179919 0.064862 21 6 0 2.365087 0.748696 -0.563700 22 1 0 2.452919 1.106321 -1.583167 23 1 0 3.207219 1.132880 -0.004162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948274 0.9174650 0.6761296 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 836.7060159293 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= 3.14D-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\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000558 0.000306 0.000573 Ang= 0.10 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) = -605.721223766 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 0.000083717 0.000748484 0.001768328 2 8 0.001199799 -0.000103417 0.000527844 3 6 -0.001951634 -0.001052222 -0.003486214 4 6 0.000570950 -0.000622429 0.000144386 5 6 -0.000088462 -0.000100246 -0.001740179 6 1 0.000124952 0.000267011 -0.000267619 7 1 -0.000392306 -0.000060279 0.000372452 8 8 0.001155744 0.001270646 0.001029349 9 8 -0.000067153 -0.000366033 -0.000936532 10 6 0.000484683 0.004867044 0.000593761 11 6 -0.001614089 0.001243932 0.000650235 12 6 -0.000859638 -0.001340505 0.000010913 13 6 0.000560222 -0.004782242 0.000774026 14 1 -0.000001668 0.000290714 -0.000061273 15 1 0.000008275 -0.000001592 0.000289729 16 1 -0.000064457 -0.000028474 0.000293472 17 1 0.000037024 -0.000286765 -0.000140040 18 6 0.000461440 0.000481335 0.000373433 19 1 0.000055914 0.000130196 -0.000250614 20 1 -0.000215591 0.000106866 0.000059955 21 6 0.000381672 -0.000394586 0.000174868 22 1 0.000116867 -0.000147179 -0.000136151 23 1 0.000013737 -0.000120259 -0.000044128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867044 RMS 0.001132016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004869648 RMS 0.000524685 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= -3.35D-05 DEPred=-1.64D-04 R= 2.04D-01 Trust test= 2.04D-01 RLast= 1.13D-01 DXMaxT set to 2.61D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00502 0.00741 0.01388 0.01981 0.02081 Eigenvalues --- 0.02221 0.02398 0.02916 0.03007 0.03602 Eigenvalues --- 0.03788 0.04286 0.04695 0.04927 0.05047 Eigenvalues --- 0.05157 0.05301 0.05434 0.05709 0.06067 Eigenvalues --- 0.06714 0.06804 0.07765 0.07859 0.07932 Eigenvalues --- 0.08643 0.08937 0.09599 0.10932 0.11168 Eigenvalues --- 0.13103 0.15958 0.16015 0.16391 0.19156 Eigenvalues --- 0.20858 0.22029 0.22699 0.24956 0.25166 Eigenvalues --- 0.25534 0.28076 0.30623 0.30837 0.32182 Eigenvalues --- 0.35302 0.35325 0.35335 0.35369 0.36501 Eigenvalues --- 0.36697 0.36875 0.36895 0.37025 0.37875 Eigenvalues --- 0.42666 0.43303 0.46026 0.52156 0.54663 Eigenvalues --- 0.60251 1.11575 1.12980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-7.18956069D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55584 0.44416 Iteration 1 RMS(Cart)= 0.00318405 RMS(Int)= 0.00002757 Iteration 2 RMS(Cart)= 0.00002629 RMS(Int)= 0.00001310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61043 0.00030 -0.00011 0.00034 0.00022 2.61065 R2 2.86835 0.00012 0.00059 -0.00082 -0.00023 2.86812 R3 2.24709 0.00040 0.00058 -0.00023 0.00036 2.24744 R4 2.61053 0.00035 0.00046 0.00002 0.00047 2.61100 R5 2.86603 0.00057 0.00204 -0.00151 0.00053 2.86657 R6 2.24616 0.00146 0.00197 -0.00102 0.00096 2.24712 R7 2.89973 0.00071 0.00149 0.00004 0.00153 2.90126 R8 2.04360 0.00017 0.00022 0.00014 0.00037 2.04397 R9 2.92387 0.00188 0.00447 0.00108 0.00555 2.92942 R10 2.04473 0.00006 -0.00027 0.00013 -0.00014 2.04460 R11 2.92399 0.00129 0.00355 0.00112 0.00466 2.92866 R12 2.85879 0.00062 -0.00018 0.00093 0.00075 2.85954 R13 2.48609 0.00487 0.00246 0.00572 0.00818 2.49426 R14 2.02372 0.00013 0.00013 0.00003 0.00016 2.02388 R15 2.04067 0.00000 0.00006 -0.00020 -0.00014 2.04053 R16 2.93487 -0.00010 0.00304 -0.00402 -0.00098 2.93389 R17 2.85893 0.00060 -0.00041 0.00120 0.00079 2.85972 R18 2.04041 0.00002 -0.00005 0.00000 -0.00005 2.04036 R19 2.93480 -0.00020 0.00222 -0.00347 -0.00125 2.93356 R20 2.02365 0.00011 -0.00008 0.00029 0.00021 2.02386 R21 2.04800 0.00015 0.00013 0.00014 0.00028 2.04828 R22 2.04366 0.00013 -0.00017 0.00048 0.00031 2.04397 R23 2.94789 0.00125 0.00070 0.00051 0.00121 2.94910 R24 2.04835 0.00005 0.00018 -0.00004 0.00014 2.04849 R25 2.04393 0.00000 -0.00003 0.00009 0.00005 2.04399 A1 1.89997 0.00041 0.00171 -0.00065 0.00108 1.90105 A2 2.13515 -0.00031 -0.00120 0.00047 -0.00066 2.13449 A3 2.24780 -0.00009 -0.00041 0.00011 -0.00023 2.24758 A4 1.96896 -0.00025 -0.00084 0.00081 -0.00008 1.96888 A5 1.90100 0.00013 0.00064 -0.00035 0.00032 1.90132 A6 2.13468 -0.00025 -0.00193 0.00126 -0.00060 2.13408 A7 2.24748 0.00013 0.00100 -0.00088 0.00019 2.24766 A8 1.82647 -0.00007 -0.00033 0.00037 0.00004 1.82651 A9 1.90245 -0.00022 -0.00167 0.00092 -0.00075 1.90171 A10 1.92494 0.00043 0.00333 -0.00230 0.00104 1.92598 A11 1.97177 -0.00001 0.00042 0.00054 0.00096 1.97273 A12 1.91574 0.00006 -0.00011 0.00029 0.00018 1.91592 A13 1.92040 -0.00017 -0.00146 0.00010 -0.00136 1.91904 A14 1.82607 -0.00019 -0.00084 0.00037 -0.00048 1.82559 A15 1.89753 0.00038 0.00147 0.00092 0.00239 1.89992 A16 1.92522 -0.00010 0.00097 -0.00208 -0.00110 1.92412 A17 1.96962 -0.00016 -0.00022 0.00063 0.00041 1.97003 A18 1.91777 0.00041 -0.00002 0.00007 0.00005 1.91782 A19 1.92520 -0.00033 -0.00125 0.00003 -0.00123 1.92397 A20 2.00352 -0.00043 0.00016 -0.00086 -0.00070 2.00282 A21 2.11421 -0.00005 -0.00093 0.00037 -0.00056 2.11365 A22 2.16544 0.00048 0.00077 0.00051 0.00127 2.16671 A23 1.88500 0.00021 0.00002 -0.00070 -0.00067 1.88432 A24 1.91389 0.00023 0.00138 -0.00035 0.00104 1.91493 A25 1.86390 -0.00042 -0.00182 0.00156 -0.00026 1.86364 A26 1.96520 -0.00032 0.00008 -0.00049 -0.00040 1.96479 A27 1.88343 0.00008 0.00096 -0.00059 0.00038 1.88381 A28 1.94854 0.00021 -0.00073 0.00063 -0.00010 1.94843 A29 1.87955 0.00031 -0.00075 0.00058 -0.00017 1.87937 A30 1.91428 0.00025 0.00024 0.00108 0.00132 1.91561 A31 1.86469 -0.00051 -0.00175 0.00156 -0.00019 1.86450 A32 1.96435 -0.00028 0.00093 -0.00146 -0.00053 1.96381 A33 1.88693 0.00003 0.00192 -0.00188 0.00005 1.88698 A34 1.95003 0.00019 -0.00073 0.00026 -0.00047 1.94956 A35 2.00317 -0.00046 0.00049 -0.00102 -0.00053 2.00264 A36 2.16558 0.00051 -0.00003 0.00137 0.00133 2.16692 A37 2.11443 -0.00005 -0.00045 -0.00035 -0.00080 2.11363 A38 1.91497 -0.00026 0.00022 -0.00219 -0.00197 1.91301 A39 1.89903 0.00003 -0.00049 0.00163 0.00114 1.90017 A40 1.90661 0.00025 0.00001 0.00077 0.00079 1.90740 A41 1.88265 0.00003 -0.00063 0.00042 -0.00021 1.88245 A42 1.93341 -0.00011 -0.00108 0.00086 -0.00022 1.93318 A43 1.92677 0.00006 0.00197 -0.00150 0.00046 1.92723 A44 1.90683 0.00044 0.00050 0.00057 0.00108 1.90791 A45 1.91340 -0.00033 -0.00027 -0.00175 -0.00202 1.91139 A46 1.90182 -0.00012 -0.00070 0.00103 0.00033 1.90216 A47 1.93243 -0.00013 -0.00080 0.00106 0.00026 1.93269 A48 1.92692 0.00005 0.00234 -0.00186 0.00047 1.92739 A49 1.88207 0.00007 -0.00110 0.00093 -0.00016 1.88191 D1 0.06823 -0.00029 -0.00599 -0.00818 -0.01419 0.05404 D2 -3.05066 -0.00078 -0.01968 -0.00559 -0.02529 -3.07595 D3 -0.04712 -0.00009 -0.00024 0.00619 0.00595 -0.04117 D4 2.06142 -0.00020 -0.00022 0.00759 0.00738 2.06879 D5 -2.10869 -0.00042 -0.00023 0.00693 0.00671 -2.10198 D6 3.06987 0.00044 0.01460 0.00339 0.01798 3.08785 D7 -1.10478 0.00034 0.01462 0.00479 0.01941 -1.08537 D8 1.00830 0.00012 0.01462 0.00412 0.01874 1.02704 D9 -0.05987 0.00056 0.00982 0.00663 0.01645 -0.04341 D10 3.08881 -0.00044 -0.00939 0.00357 -0.00587 3.08294 D11 0.02610 -0.00057 -0.00925 -0.00231 -0.01155 0.01454 D12 -2.08770 -0.00040 -0.00871 -0.00362 -0.01232 -2.10002 D13 2.08536 -0.00032 -0.00791 -0.00290 -0.01081 2.07455 D14 -3.12318 0.00052 0.01165 0.00102 0.01266 -3.11053 D15 1.04621 0.00069 0.01219 -0.00029 0.01189 1.05810 D16 -1.06392 0.00076 0.01298 0.00044 0.01340 -1.05051 D17 0.01232 0.00038 0.00553 -0.00226 0.00327 0.01559 D18 -2.04769 0.00013 0.00439 -0.00392 0.00048 -2.04721 D19 2.07895 0.00036 0.00619 -0.00446 0.00174 2.08069 D20 2.07963 0.00007 0.00353 -0.00063 0.00290 2.08252 D21 0.01962 -0.00018 0.00239 -0.00229 0.00011 0.01973 D22 -2.13693 0.00005 0.00419 -0.00283 0.00137 -2.13556 D23 -2.05321 -0.00012 0.00186 0.00009 0.00194 -2.05127 D24 2.16997 -0.00037 0.00072 -0.00157 -0.00085 2.16912 D25 0.01342 -0.00013 0.00252 -0.00211 0.00041 0.01384 D26 -1.06615 0.00013 -0.00339 0.00346 0.00008 -1.06608 D27 1.08118 0.00001 -0.00241 0.00220 -0.00021 1.08098 D28 -3.08797 0.00015 -0.00360 0.00369 0.00010 -3.08787 D29 0.93738 0.00032 -0.00196 0.00278 0.00082 0.93820 D30 3.08471 0.00021 -0.00098 0.00152 0.00054 3.08525 D31 -1.08444 0.00034 -0.00216 0.00301 0.00085 -1.08360 D32 3.11767 0.00023 -0.00250 0.00372 0.00122 3.11888 D33 -1.01818 0.00011 -0.00152 0.00246 0.00093 -1.01725 D34 1.09585 0.00025 -0.00271 0.00395 0.00124 1.09709 D35 1.04790 -0.00019 -0.00218 -0.00013 -0.00231 1.04559 D36 -1.09517 -0.00019 -0.00299 0.00064 -0.00235 -1.09753 D37 3.07149 -0.00026 -0.00119 -0.00123 -0.00243 3.06905 D38 -0.95647 -0.00014 -0.00170 0.00057 -0.00113 -0.95760 D39 -3.09955 -0.00014 -0.00251 0.00134 -0.00117 -3.10072 D40 1.06711 -0.00021 -0.00072 -0.00053 -0.00125 1.06586 D41 -3.13878 0.00001 -0.00053 -0.00031 -0.00083 -3.13961 D42 1.00133 0.00000 -0.00134 0.00046 -0.00087 1.00046 D43 -1.11520 -0.00006 0.00045 -0.00141 -0.00095 -1.11615 D44 -0.99974 0.00015 0.00001 -0.00129 -0.00128 -1.00102 D45 -3.11551 -0.00008 -0.00180 -0.00006 -0.00186 -3.11737 D46 1.00927 -0.00019 -0.00162 -0.00011 -0.00173 1.00754 D47 2.14846 0.00016 -0.00044 -0.00268 -0.00313 2.14533 D48 0.03269 -0.00007 -0.00225 -0.00146 -0.00371 0.02898 D49 -2.12572 -0.00018 -0.00207 -0.00151 -0.00358 -2.12930 D50 0.00334 0.00004 0.00059 0.00068 0.00126 0.00460 D51 -3.13439 0.00000 -0.00112 -0.00148 -0.00261 -3.13700 D52 3.13810 0.00003 0.00105 0.00212 0.00317 3.14127 D53 0.00038 -0.00002 -0.00066 -0.00004 -0.00070 -0.00033 D54 -1.05858 -0.00008 0.00035 -0.00040 -0.00005 -1.05863 D55 -3.11459 0.00002 0.00126 -0.00060 0.00066 -3.11392 D56 1.06401 -0.00022 -0.00085 -0.00022 -0.00107 1.06294 D57 -3.08144 -0.00015 0.00077 -0.00009 0.00068 -3.08076 D58 1.14574 -0.00005 0.00168 -0.00029 0.00139 1.14713 D59 -0.95885 -0.00028 -0.00042 0.00009 -0.00034 -0.95919 D60 1.03327 0.00006 0.00047 0.00053 0.00099 1.03427 D61 -1.02273 0.00016 0.00139 0.00032 0.00171 -1.02102 D62 -3.12732 -0.00007 -0.00072 0.00070 -0.00002 -3.12734 D63 0.99842 -0.00024 0.00024 -0.00035 -0.00011 0.99831 D64 -2.14692 -0.00019 0.00189 0.00175 0.00364 -2.14328 D65 3.11043 0.00011 0.00061 0.00048 0.00109 3.11152 D66 -0.03490 0.00016 0.00226 0.00258 0.00484 -0.03006 D67 -1.01050 0.00018 0.00170 -0.00152 0.00017 -1.01033 D68 2.12735 0.00023 0.00335 0.00057 0.00392 2.13127 D69 -1.07445 0.00018 -0.00268 0.00265 -0.00004 -1.07449 D70 1.04610 0.00010 -0.00353 0.00322 -0.00031 1.04579 D71 3.10213 -0.00008 -0.00541 0.00395 -0.00147 3.10066 D72 0.94421 0.00030 -0.00351 0.00319 -0.00031 0.94389 D73 3.06475 0.00022 -0.00435 0.00376 -0.00058 3.06417 D74 -1.16241 0.00004 -0.00624 0.00449 -0.00175 -1.16415 D75 3.11505 0.00009 -0.00146 0.00019 -0.00127 3.11378 D76 -1.04759 0.00001 -0.00230 0.00076 -0.00153 -1.04913 D77 1.00844 -0.00017 -0.00419 0.00149 -0.00270 1.00574 D78 0.01033 0.00000 0.00266 -0.00207 0.00059 0.01092 D79 -2.09865 0.00021 0.00317 -0.00094 0.00223 -2.09642 D80 2.10155 0.00017 0.00355 -0.00158 0.00197 2.10352 D81 2.12174 -0.00022 0.00225 -0.00374 -0.00149 2.12025 D82 0.01276 -0.00002 0.00277 -0.00261 0.00015 0.01291 D83 -2.07023 -0.00006 0.00315 -0.00326 -0.00011 -2.07034 D84 -2.07721 -0.00023 0.00204 -0.00364 -0.00159 -2.07881 D85 2.09699 -0.00002 0.00256 -0.00251 0.00005 2.09704 D86 0.01400 -0.00006 0.00294 -0.00315 -0.00021 0.01379 Item Value Threshold Converged? Maximum Force 0.004870 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.022915 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-8.376572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898320 -1.619176 -0.264203 2 8 0 1.545364 -0.435479 -0.562071 3 6 0 0.792863 0.679972 -0.248134 4 6 0 -0.556813 0.230923 0.278915 5 6 0 -0.492621 -1.302818 0.254206 6 1 0 -1.333839 0.632213 -0.357563 7 1 0 -1.222635 -1.743636 -0.411663 8 8 0 1.210469 1.785457 -0.380521 9 8 0 1.417329 -2.679947 -0.404977 10 6 0 0.330174 0.112172 2.589528 11 6 0 -0.758272 0.724018 1.734711 12 6 0 -0.669920 -1.860963 1.689075 13 6 0 0.373298 -1.206869 2.568810 14 1 0 0.996515 0.726501 3.160150 15 1 0 -0.746536 1.803491 1.758635 16 1 0 -0.583426 -2.937116 1.675341 17 1 0 1.079008 -1.794139 3.120252 18 6 0 -2.120467 0.155523 2.216009 19 1 0 -2.915389 0.529372 1.581044 20 1 0 -2.308728 0.503451 3.222692 21 6 0 -2.070127 -1.403832 2.179285 22 1 0 -2.832124 -1.796910 1.516012 23 1 0 -2.247766 -1.810681 3.165614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381496 0.000000 3 C 2.301621 1.381681 0.000000 4 C 2.415627 2.360190 1.516921 0.000000 5 C 1.517744 2.360502 2.415837 1.535282 0.000000 6 H 3.171751 3.077597 2.130051 1.081622 2.196874 7 H 2.129714 3.065244 3.156398 2.195245 1.081953 8 O 3.420891 2.253369 1.189125 2.444324 3.583411 9 O 1.189295 2.253599 3.421054 3.583031 2.445182 10 C 3.385873 3.421869 2.930666 2.477858 2.851827 11 C 3.497215 3.453459 2.517864 1.550185 2.523991 12 C 2.516571 3.465133 3.514095 2.525338 1.549778 13 C 2.910603 3.430918 3.416340 2.859366 2.473139 14 H 4.151872 3.937812 3.414680 3.310580 3.844499 15 H 4.302566 3.956194 2.767520 2.167611 3.460770 16 H 2.773872 3.974412 4.321719 3.462252 2.167672 17 H 3.393788 3.952588 4.189168 3.853568 3.305395 18 C 4.291164 4.637384 3.851564 2.490590 2.936889 19 H 4.750323 5.042043 4.137597 2.710626 3.314698 20 H 5.191256 5.482705 4.658075 3.436467 3.920812 21 C 3.850803 4.639452 4.293170 2.928131 2.490915 22 H 4.137265 5.033322 4.731563 3.289310 2.703619 23 H 4.658130 5.493146 5.206002 3.919248 3.437260 6 7 8 9 10 6 H 0.000000 7 H 2.379066 0.000000 8 O 2.793565 4.286661 0.000000 9 O 4.305994 2.801095 4.470260 0.000000 10 C 3.424139 3.855177 3.520795 4.236142 0.000000 11 C 2.171938 3.303312 3.078442 4.571486 1.513202 12 C 3.293242 2.175399 4.595157 3.067963 2.388360 13 C 3.854893 3.423207 4.284090 3.478990 1.319907 14 H 4.220633 4.876890 3.701826 4.948849 1.070990 15 H 2.488997 4.185567 2.899341 5.428144 2.170311 16 H 4.175635 2.487683 5.454111 2.897737 3.311881 17 H 4.878956 4.215986 5.008613 3.650529 2.115760 18 C 2.733000 3.364160 4.527007 5.236932 2.479321 19 H 2.504011 3.464515 4.737952 5.745995 3.424146 20 H 3.712844 4.408803 5.197253 6.097336 2.741861 21 C 3.335145 2.747130 5.242755 4.524293 2.868450 22 H 3.414056 2.511817 5.724749 4.746346 3.846707 23 H 4.383580 3.721868 6.121003 5.190151 3.267264 11 12 13 14 15 11 C 0.000000 12 C 2.586893 0.000000 13 C 2.388408 1.513301 0.000000 14 H 2.260787 3.411164 2.115656 0.000000 15 H 1.079802 3.665915 3.312503 2.482414 0.000000 16 H 3.665787 1.079710 2.169647 4.257107 4.744143 17 H 3.411222 2.260858 1.070981 2.522305 4.257881 18 C 1.552549 2.539284 2.863467 3.306508 2.193781 19 H 2.171325 3.281388 3.847815 4.223201 2.521674 20 H 2.160243 3.260082 3.247464 3.313351 2.504798 21 C 2.538966 1.552371 2.482106 3.860661 3.495105 22 H 3.271661 2.170065 3.425093 4.871270 4.167905 23 H 3.269675 2.161549 2.755130 4.118578 4.158789 16 17 18 19 20 16 H 0.000000 17 H 2.481502 0.000000 18 C 3.495602 3.854280 0.000000 19 H 4.178933 4.870634 1.083903 0.000000 20 H 4.148309 4.094651 1.081622 1.750348 0.000000 21 C 2.194356 3.309804 1.560599 2.193089 2.187089 22 H 2.526281 4.227357 2.192817 2.328680 2.911763 23 H 2.501958 3.327124 2.187216 2.903865 2.315639 21 22 23 21 C 0.000000 22 H 1.084012 0.000000 23 H 1.081632 1.750100 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 -1.447697 1.155607 -0.192379 2 8 0 -2.168980 0.011251 0.088214 3 6 0 -1.467557 -1.145928 -0.191046 4 6 0 -0.122512 -0.774819 -0.786178 5 6 0 -0.114826 0.760370 -0.801302 6 1 0 -0.043749 -1.208104 -1.774088 7 1 0 -0.051339 1.170805 -1.800370 8 8 0 -1.906388 -2.226287 0.041919 9 8 0 -1.864476 2.243776 0.045544 10 6 0 0.893259 -0.639140 1.469833 11 6 0 1.027319 -1.296198 0.113336 12 6 0 1.051431 1.290236 0.070992 13 6 0 0.908762 0.680507 1.448655 14 1 0 0.799267 -1.224957 2.361463 15 1 0 0.986415 -2.373796 0.168856 16 1 0 1.030155 2.369528 0.092248 17 1 0 0.828617 1.296851 2.320834 18 6 0 2.354289 -0.805890 -0.526319 19 1 0 2.447996 -1.212730 -1.526592 20 1 0 3.183583 -1.175928 0.061261 21 6 0 2.364410 0.754303 -0.560448 22 1 0 2.450087 1.115361 -1.578965 23 1 0 3.206466 1.138763 -0.000931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2934156 0.9169512 0.6756549 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 836.3387263224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.16D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000895 0.000041 -0.000923 Ang= -0.15 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) = -605.721307632 A.U. after 12 cycles NFock= 12 Conv=0.19D-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 -0.000314486 0.000200387 -0.000147375 2 8 0.000352163 0.000044161 -0.000053219 3 6 -0.000035873 -0.000458361 0.000279410 4 6 -0.000190854 -0.000405344 -0.000020058 5 6 -0.000007874 0.000159660 -0.000271043 6 1 -0.000010909 -0.000007401 -0.000089228 7 1 -0.000136661 -0.000101536 0.000233576 8 8 0.000213718 0.000440657 -0.000154281 9 8 0.000078544 -0.000033958 -0.000044508 10 6 0.000456829 -0.000606583 0.000302733 11 6 -0.000552838 0.000410738 -0.000084374 12 6 -0.000372975 -0.000255239 -0.000240352 13 6 0.000395432 0.000648859 0.000406832 14 1 -0.000004976 0.000012610 0.000000911 15 1 0.000056761 0.000006288 0.000082123 16 1 -0.000023954 -0.000018724 0.000042452 17 1 -0.000001898 0.000005979 -0.000018953 18 6 0.000143721 0.000199769 -0.000016622 19 1 -0.000033720 -0.000011200 -0.000103661 20 1 -0.000052808 0.000036229 -0.000046958 21 6 0.000042732 -0.000236813 -0.000000395 22 1 -0.000043483 0.000005892 -0.000020580 23 1 0.000043408 -0.000036069 -0.000036431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648859 RMS 0.000227007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654068 RMS 0.000103847 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= -8.39D-05 DEPred=-8.38D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 4.3850D+00 1.7986D-01 Trust test= 1.00D+00 RLast= 6.00D-02 DXMaxT set to 2.61D+00 ITU= 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00524 0.00811 0.01315 0.02058 0.02083 Eigenvalues --- 0.02252 0.02395 0.02906 0.03008 0.03604 Eigenvalues --- 0.03777 0.04374 0.04720 0.04928 0.05014 Eigenvalues --- 0.05182 0.05334 0.05462 0.05771 0.06120 Eigenvalues --- 0.06708 0.06794 0.07784 0.07906 0.07936 Eigenvalues --- 0.09055 0.09229 0.09594 0.10951 0.11184 Eigenvalues --- 0.13165 0.15960 0.16028 0.16415 0.19293 Eigenvalues --- 0.21192 0.22216 0.22698 0.24939 0.25348 Eigenvalues --- 0.25414 0.28076 0.30141 0.30714 0.32345 Eigenvalues --- 0.35309 0.35319 0.35333 0.35378 0.36593 Eigenvalues --- 0.36702 0.36874 0.36913 0.37062 0.37879 Eigenvalues --- 0.42904 0.43312 0.46032 0.51503 0.52195 Eigenvalues --- 0.63754 1.11583 1.12986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.26636372D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94417 0.01813 0.03770 Iteration 1 RMS(Cart)= 0.00231721 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61065 0.00005 -0.00002 0.00027 0.00025 2.61090 R2 2.86812 0.00005 0.00006 -0.00004 0.00002 2.86815 R3 2.24744 0.00007 0.00003 0.00005 0.00008 2.24752 R4 2.61100 -0.00002 0.00001 0.00009 0.00011 2.61111 R5 2.86657 0.00026 0.00014 0.00074 0.00089 2.86745 R6 2.24712 0.00050 0.00011 0.00037 0.00048 2.24760 R7 2.90126 -0.00014 0.00004 0.00025 0.00029 2.90155 R8 2.04397 0.00006 0.00000 -0.00001 -0.00001 2.04396 R9 2.92942 0.00019 0.00007 0.00103 0.00110 2.93052 R10 2.04460 -0.00001 -0.00001 -0.00003 -0.00005 2.04455 R11 2.92866 0.00012 0.00004 0.00061 0.00065 2.92930 R12 2.85954 0.00058 -0.00006 0.00139 0.00134 2.86087 R13 2.49426 -0.00034 -0.00025 -0.00053 -0.00078 2.49348 R14 2.02388 0.00000 0.00000 0.00002 0.00002 2.02390 R15 2.04053 0.00001 0.00001 -0.00002 -0.00001 2.04052 R16 2.93389 -0.00010 0.00031 -0.00059 -0.00027 2.93362 R17 2.85972 0.00065 -0.00008 0.00151 0.00144 2.86116 R18 2.04036 0.00002 0.00000 0.00005 0.00005 2.04040 R19 2.93356 -0.00009 0.00026 -0.00066 -0.00040 2.93315 R20 2.02386 -0.00001 -0.00002 0.00001 -0.00001 2.02385 R21 2.04828 0.00008 0.00000 0.00022 0.00022 2.04850 R22 2.04397 -0.00002 -0.00003 0.00004 0.00001 2.04398 R23 2.94910 0.00021 -0.00001 0.00103 0.00102 2.95013 R24 2.04849 0.00004 0.00001 0.00005 0.00006 2.04854 R25 2.04399 -0.00003 -0.00001 -0.00005 -0.00006 2.04393 A1 1.90105 0.00021 0.00008 0.00077 0.00085 1.90190 A2 2.13449 -0.00018 -0.00007 -0.00060 -0.00066 2.13383 A3 2.24758 -0.00003 -0.00002 -0.00019 -0.00020 2.24737 A4 1.96888 -0.00021 -0.00007 -0.00052 -0.00059 1.96829 A5 1.90132 0.00009 0.00004 0.00027 0.00031 1.90163 A6 2.13408 -0.00013 -0.00013 -0.00031 -0.00044 2.13365 A7 2.24766 0.00004 0.00007 0.00006 0.00014 2.24780 A8 1.82651 -0.00001 -0.00003 -0.00005 -0.00009 1.82642 A9 1.90171 0.00002 -0.00010 0.00070 0.00060 1.90230 A10 1.92598 -0.00003 0.00022 0.00005 0.00027 1.92625 A11 1.97273 -0.00002 -0.00002 0.00001 0.00000 1.97273 A12 1.91592 0.00006 -0.00002 0.00025 0.00023 1.91615 A13 1.91904 -0.00003 -0.00005 -0.00089 -0.00094 1.91810 A14 1.82559 -0.00007 -0.00004 -0.00023 -0.00028 1.82531 A15 1.89992 0.00003 -0.00001 0.00052 0.00052 1.90043 A16 1.92412 0.00007 0.00014 0.00081 0.00095 1.92507 A17 1.97003 0.00007 -0.00004 0.00096 0.00092 1.97095 A18 1.91782 0.00000 0.00000 -0.00030 -0.00030 1.91752 A19 1.92397 -0.00010 -0.00004 -0.00163 -0.00167 1.92230 A20 2.00282 -0.00002 0.00005 0.00003 0.00008 2.00290 A21 2.11365 0.00000 -0.00005 -0.00010 -0.00014 2.11350 A22 2.16671 0.00002 -0.00001 0.00007 0.00007 2.16678 A23 1.88432 0.00002 0.00004 -0.00017 -0.00013 1.88419 A24 1.91493 0.00006 0.00006 0.00052 0.00058 1.91551 A25 1.86364 -0.00013 -0.00014 -0.00113 -0.00127 1.86237 A26 1.96479 -0.00004 0.00003 -0.00047 -0.00044 1.96435 A27 1.88381 0.00007 0.00006 0.00097 0.00103 1.88484 A28 1.94843 0.00002 -0.00006 0.00023 0.00018 1.94861 A29 1.87937 0.00004 -0.00005 0.00092 0.00087 1.88024 A30 1.91561 0.00003 -0.00005 0.00034 0.00029 1.91589 A31 1.86450 -0.00009 -0.00014 -0.00039 -0.00053 1.86398 A32 1.96381 -0.00001 0.00011 -0.00028 -0.00017 1.96364 A33 1.88698 0.00004 0.00016 -0.00018 -0.00002 1.88696 A34 1.94956 -0.00001 -0.00004 -0.00038 -0.00041 1.94915 A35 2.00264 0.00000 0.00007 -0.00006 0.00001 2.00266 A36 2.16692 0.00000 -0.00008 0.00016 0.00009 2.16700 A37 2.11363 0.00000 0.00001 -0.00011 -0.00010 2.11353 A38 1.91301 0.00001 0.00013 -0.00107 -0.00094 1.91206 A39 1.90017 -0.00001 -0.00011 0.00091 0.00080 1.90097 A40 1.90740 0.00001 -0.00004 0.00010 0.00005 1.90745 A41 1.88245 0.00000 -0.00004 0.00002 -0.00002 1.88243 A42 1.93318 -0.00001 -0.00008 -0.00042 -0.00050 1.93268 A43 1.92723 0.00001 0.00014 0.00048 0.00062 1.92785 A44 1.90791 -0.00001 -0.00002 -0.00008 -0.00010 1.90781 A45 1.91139 0.00000 0.00009 -0.00049 -0.00040 1.91099 A46 1.90216 -0.00001 -0.00008 0.00000 -0.00008 1.90208 A47 1.93269 0.00001 -0.00008 -0.00020 -0.00028 1.93241 A48 1.92739 0.00002 0.00017 0.00048 0.00066 1.92805 A49 1.88191 0.00000 -0.00008 0.00028 0.00020 1.88210 D1 0.05404 -0.00005 0.00028 -0.00443 -0.00415 0.04990 D2 -3.07595 0.00002 -0.00026 -0.00273 -0.00299 -3.07894 D3 -0.04117 0.00007 -0.00035 0.00455 0.00420 -0.03697 D4 2.06879 0.00013 -0.00043 0.00581 0.00538 2.07417 D5 -2.10198 0.00007 -0.00039 0.00463 0.00424 -2.09775 D6 3.08785 -0.00001 0.00024 0.00270 0.00294 3.09079 D7 -1.08537 0.00005 0.00016 0.00396 0.00412 -1.08125 D8 1.02704 0.00000 0.00019 0.00278 0.00298 1.03001 D9 -0.04341 0.00000 -0.00009 0.00235 0.00227 -0.04115 D10 3.08294 0.00009 -0.00047 0.00374 0.00327 3.08621 D11 0.01454 0.00005 -0.00014 0.00069 0.00055 0.01509 D12 -2.10002 0.00006 -0.00005 0.00035 0.00030 -2.09972 D13 2.07455 0.00010 -0.00007 0.00098 0.00091 2.07546 D14 -3.11053 -0.00004 0.00028 -0.00081 -0.00053 -3.11105 D15 1.05810 -0.00003 0.00037 -0.00115 -0.00078 1.05732 D16 -1.05051 0.00001 0.00035 -0.00052 -0.00017 -1.05068 D17 0.01559 -0.00007 0.00029 -0.00307 -0.00279 0.01280 D18 -2.04721 -0.00010 0.00035 -0.00406 -0.00372 -2.05092 D19 2.08069 -0.00002 0.00043 -0.00240 -0.00197 2.07872 D20 2.08252 -0.00006 0.00014 -0.00226 -0.00212 2.08040 D21 0.01973 -0.00009 0.00020 -0.00325 -0.00305 0.01668 D22 -2.13556 -0.00001 0.00028 -0.00159 -0.00131 -2.13687 D23 -2.05127 -0.00006 0.00005 -0.00322 -0.00317 -2.05444 D24 2.16912 -0.00009 0.00011 -0.00421 -0.00410 2.16503 D25 0.01384 -0.00002 0.00019 -0.00255 -0.00235 0.01148 D26 -1.06608 -0.00002 -0.00029 0.00142 0.00113 -1.06494 D27 1.08098 -0.00002 -0.00019 0.00106 0.00086 1.08184 D28 -3.08787 -0.00004 -0.00031 0.00096 0.00065 -3.08722 D29 0.93820 -0.00001 -0.00021 0.00153 0.00132 0.93951 D30 3.08525 -0.00001 -0.00011 0.00116 0.00105 3.08630 D31 -1.08360 -0.00003 -0.00023 0.00106 0.00083 -1.08277 D32 3.11888 0.00000 -0.00028 0.00110 0.00082 3.11970 D33 -1.01725 -0.00001 -0.00018 0.00073 0.00055 -1.01670 D34 1.09709 -0.00003 -0.00030 0.00063 0.00033 1.09743 D35 1.04559 0.00001 -0.00006 0.00195 0.00190 1.04749 D36 -1.09753 -0.00003 -0.00012 0.00151 0.00138 -1.09614 D37 3.06905 0.00003 0.00003 0.00200 0.00203 3.07109 D38 -0.95760 0.00005 -0.00008 0.00194 0.00186 -0.95574 D39 -3.10072 0.00002 -0.00015 0.00150 0.00135 -3.09937 D40 1.06586 0.00007 0.00001 0.00199 0.00200 1.06786 D41 -3.13961 0.00003 0.00000 0.00207 0.00208 -3.13753 D42 1.00046 -0.00001 -0.00006 0.00163 0.00156 1.00202 D43 -1.11615 0.00005 0.00009 0.00212 0.00221 -1.11394 D44 -1.00102 0.00007 0.00007 0.00063 0.00071 -1.00031 D45 -3.11737 0.00000 -0.00005 0.00040 0.00035 -3.11702 D46 1.00754 -0.00004 -0.00004 -0.00028 -0.00032 1.00721 D47 2.14533 0.00006 0.00014 -0.00031 -0.00017 2.14516 D48 0.02898 0.00000 0.00002 -0.00054 -0.00052 0.02846 D49 -2.12930 -0.00005 0.00002 -0.00122 -0.00120 -2.13049 D50 0.00460 0.00001 -0.00002 -0.00088 -0.00090 0.00370 D51 -3.13700 0.00000 0.00005 -0.00129 -0.00124 -3.13823 D52 3.14127 0.00001 -0.00009 0.00009 0.00001 3.14128 D53 -0.00033 0.00000 -0.00002 -0.00031 -0.00033 -0.00066 D54 -1.05863 0.00002 0.00003 0.00354 0.00357 -1.05506 D55 -3.11392 0.00003 0.00007 0.00360 0.00367 -3.11026 D56 1.06294 0.00002 -0.00001 0.00241 0.00239 1.06534 D57 -3.08076 0.00004 0.00003 0.00383 0.00386 -3.07690 D58 1.14713 0.00004 0.00007 0.00389 0.00396 1.15109 D59 -0.95919 0.00003 -0.00002 0.00270 0.00268 -0.95651 D60 1.03427 0.00003 -0.00002 0.00359 0.00358 1.03784 D61 -1.02102 0.00003 0.00002 0.00365 0.00367 -1.01735 D62 -3.12734 0.00002 -0.00006 0.00246 0.00240 -3.12494 D63 0.99831 -0.00005 0.00003 0.00020 0.00022 0.99853 D64 -2.14328 -0.00003 -0.00004 0.00059 0.00055 -2.14273 D65 3.11152 0.00001 -0.00001 0.00107 0.00106 3.11259 D66 -0.03006 0.00003 -0.00008 0.00146 0.00139 -0.02868 D67 -1.01033 0.00002 0.00013 0.00027 0.00040 -1.00992 D68 2.13127 0.00003 0.00007 0.00066 0.00073 2.13200 D69 -1.07449 -0.00004 -0.00023 0.00145 0.00122 -1.07326 D70 1.04579 -0.00004 -0.00028 0.00085 0.00056 1.04636 D71 3.10066 -0.00005 -0.00038 0.00090 0.00053 3.10118 D72 0.94389 -0.00001 -0.00028 0.00223 0.00195 0.94584 D73 3.06417 -0.00002 -0.00034 0.00163 0.00129 3.06546 D74 -1.16415 -0.00002 -0.00043 0.00169 0.00125 -1.16290 D75 3.11378 0.00000 -0.00005 0.00149 0.00144 3.11522 D76 -1.04913 -0.00001 -0.00011 0.00089 0.00078 -1.04834 D77 1.00574 -0.00001 -0.00020 0.00095 0.00075 1.00648 D78 0.01092 -0.00003 0.00019 -0.00340 -0.00321 0.00772 D79 -2.09642 -0.00002 0.00014 -0.00262 -0.00247 -2.09889 D80 2.10352 -0.00004 0.00019 -0.00315 -0.00296 2.10056 D81 2.12025 -0.00003 0.00027 -0.00493 -0.00466 2.11559 D82 0.01291 -0.00002 0.00023 -0.00415 -0.00392 0.00899 D83 -2.07034 -0.00003 0.00027 -0.00468 -0.00441 -2.07475 D84 -2.07881 -0.00003 0.00026 -0.00487 -0.00461 -2.08341 D85 2.09704 -0.00002 0.00021 -0.00409 -0.00387 2.09317 D86 0.01379 -0.00003 0.00026 -0.00462 -0.00436 0.00943 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.013615 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-5.201974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896265 -1.619563 -0.267404 2 8 0 1.546242 -0.436406 -0.561614 3 6 0 0.794529 0.679420 -0.246874 4 6 0 -0.556238 0.231312 0.279531 5 6 0 -0.493323 -1.302625 0.254306 6 1 0 -1.333037 0.633453 -0.356679 7 1 0 -1.225480 -1.743631 -0.409041 8 8 0 1.213272 1.784752 -0.379239 9 8 0 1.413213 -2.680850 -0.412182 10 6 0 0.330228 0.112742 2.591340 11 6 0 -0.758623 0.724558 1.735767 12 6 0 -0.669031 -1.860706 1.689767 13 6 0 0.374398 -1.205841 2.569987 14 1 0 0.996195 0.727400 3.162064 15 1 0 -0.747100 1.804015 1.760322 16 1 0 -0.582171 -2.936860 1.676449 17 1 0 1.080870 -1.792872 3.120701 18 6 0 -2.121298 0.155366 2.214407 19 1 0 -2.914265 0.527040 1.575536 20 1 0 -2.313842 0.505198 3.219626 21 6 0 -2.069258 -1.404529 2.180131 22 1 0 -2.830902 -1.799199 1.517347 23 1 0 -2.245967 -1.810647 3.166895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381626 0.000000 3 C 2.301325 1.381739 0.000000 4 C 2.415500 2.360888 1.517390 0.000000 5 C 1.517757 2.361332 2.416247 1.535433 0.000000 6 H 3.170779 3.078448 2.130893 1.081618 2.197003 7 H 2.130084 3.068316 3.158783 2.196000 1.081929 8 O 3.420872 2.253369 1.189380 2.445060 3.584096 9 O 1.189339 2.253344 3.420748 3.583000 2.445116 10 C 3.390235 3.423649 2.931239 2.478778 2.853634 11 C 3.499464 3.455169 2.518965 1.550766 2.524793 12 C 2.517701 3.464792 3.513521 2.525476 1.550121 13 C 2.914497 3.431060 3.415469 2.859664 2.474810 14 H 4.156858 3.939895 3.415235 3.311367 3.846391 15 H 4.305021 3.958572 2.769507 2.168541 3.461748 16 H 2.774816 3.973831 4.321106 3.462566 2.168204 17 H 3.397554 3.951711 4.187456 3.853530 3.306758 18 C 4.291322 4.637600 3.851569 2.489765 2.935649 19 H 4.745996 5.039024 4.135161 2.706913 3.309726 20 H 5.194109 5.484947 4.659286 3.436328 3.921177 21 C 3.851103 4.639641 4.293539 2.928735 2.490533 22 H 4.136349 5.033754 4.732841 3.290785 2.702986 23 H 4.658814 5.492829 5.205658 3.919395 3.437008 6 7 8 9 10 6 H 0.000000 7 H 2.380092 0.000000 8 O 2.794583 4.289277 0.000000 9 O 4.304600 2.800195 4.470198 0.000000 10 C 3.424676 3.855986 3.521324 4.242423 0.000000 11 C 2.171769 3.303046 3.079875 4.574643 1.513909 12 C 3.293885 2.174474 4.594912 3.070272 2.388692 13 C 3.855349 3.423950 4.283140 3.485415 1.319495 14 H 4.220865 4.877973 3.702153 4.956340 1.071001 15 H 2.489023 4.185783 2.901922 5.431459 2.170629 16 H 4.176667 2.487350 5.453722 2.899910 3.312033 17 H 4.879157 4.216723 5.006646 3.657898 2.115431 18 C 2.731375 3.360232 4.527832 5.237926 2.480701 19 H 2.499012 3.456369 4.737040 5.741834 3.424943 20 H 3.710578 4.405563 5.199002 6.101792 2.745882 21 C 3.336285 2.744223 5.243748 4.525118 2.868578 22 H 3.416632 2.508274 5.726875 4.744777 3.847301 23 H 4.384363 3.719301 6.121136 5.191979 3.266110 11 12 13 14 15 11 C 0.000000 12 C 2.587225 0.000000 13 C 2.388745 1.514060 0.000000 14 H 2.261353 3.411587 2.115327 0.000000 15 H 1.079798 3.666231 3.312484 2.482551 0.000000 16 H 3.666147 1.079735 2.170220 4.257357 4.744484 17 H 3.411631 2.261488 1.070978 2.522033 4.257899 18 C 1.552405 2.539463 2.864930 3.308178 2.193777 19 H 2.170595 3.279551 3.848002 4.224798 2.522185 20 H 2.160709 3.262418 3.252126 3.317986 2.504231 21 C 2.539338 1.552157 2.482524 3.860870 3.495583 22 H 3.272828 2.169608 3.425504 4.871907 4.169463 23 H 3.269188 2.161282 2.754706 4.117442 4.158225 16 17 18 19 20 16 H 0.000000 17 H 2.481990 0.000000 18 C 3.495736 3.856278 0.000000 19 H 4.177014 4.871409 1.084018 0.000000 20 H 4.150643 4.100607 1.081628 1.750433 0.000000 21 C 2.193892 3.310407 1.561139 2.193292 2.188019 22 H 2.525149 4.227617 2.193116 2.328460 2.911246 23 H 2.501600 3.327205 2.188146 2.905826 2.317439 21 22 23 21 C 0.000000 22 H 1.084043 0.000000 23 H 1.081601 1.750225 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 -1.449429 1.154949 -0.192519 2 8 0 -2.168996 0.009935 0.090424 3 6 0 -1.466683 -1.146310 -0.190744 4 6 0 -0.122004 -0.773599 -0.786896 5 6 0 -0.115156 0.761765 -0.799733 6 1 0 -0.043365 -1.205361 -1.775479 7 1 0 -0.049240 1.174621 -1.797618 8 8 0 -1.905207 -2.227390 0.040752 9 8 0 -1.868420 2.242656 0.043844 10 6 0 0.896000 -0.642472 1.469387 11 6 0 1.029708 -1.296239 0.110479 12 6 0 1.050366 1.290657 0.074744 13 6 0 0.909103 0.676838 1.451570 14 1 0 0.803307 -1.230790 2.359518 15 1 0 0.990395 -2.374002 0.163812 16 1 0 1.028171 2.369890 0.099071 17 1 0 0.827789 1.290891 2.325252 18 6 0 2.354400 -0.802550 -0.530942 19 1 0 2.443917 -1.204658 -1.533634 20 1 0 3.186219 -1.175302 0.051340 21 6 0 2.363668 0.758318 -0.558536 22 1 0 2.448672 1.123418 -1.575702 23 1 0 3.205285 1.141542 0.002430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929751 0.9163441 0.6754192 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 836.1853799893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000747 -0.000137 -0.000428 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) = -605.721313806 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000026696 -0.000065434 0.000046156 2 8 -0.000102331 0.000031518 0.000031782 3 6 0.000024977 0.000010400 0.000119089 4 6 -0.000030768 -0.000248702 0.000180179 5 6 0.000049486 0.000292572 -0.000132985 6 1 0.000075801 -0.000001157 -0.000173802 7 1 -0.000074416 -0.000000796 0.000122072 8 8 -0.000012706 0.000005603 0.000012184 9 8 -0.000006593 -0.000035273 -0.000056831 10 6 0.000133709 0.000000917 0.000065964 11 6 -0.000202172 0.000082629 -0.000109028 12 6 0.000030962 -0.000109589 -0.000080525 13 6 0.000134600 0.000018095 0.000061142 14 1 -0.000022578 0.000026594 -0.000006932 15 1 0.000040324 -0.000004810 0.000000765 16 1 0.000015580 -0.000002684 -0.000005058 17 1 -0.000027405 -0.000017797 -0.000000120 18 6 0.000073295 0.000019122 -0.000013887 19 1 -0.000028440 -0.000034420 -0.000000534 20 1 -0.000019416 -0.000030082 -0.000029817 21 6 0.000025849 0.000006015 -0.000065457 22 1 -0.000073117 0.000023716 0.000036780 23 1 0.000022054 0.000033562 -0.000001136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292572 RMS 0.000080617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165009 RMS 0.000036564 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= -6.17D-06 DEPred=-5.20D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 4.3850D+00 6.9606D-02 Trust test= 1.19D+00 RLast= 2.32D-02 DXMaxT set to 2.61D+00 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00375 0.00791 0.01045 0.02061 0.02190 Eigenvalues --- 0.02263 0.02407 0.02931 0.03014 0.03607 Eigenvalues --- 0.03801 0.04221 0.04844 0.04890 0.05045 Eigenvalues --- 0.05188 0.05275 0.05388 0.05768 0.06171 Eigenvalues --- 0.06664 0.06965 0.07785 0.07919 0.08075 Eigenvalues --- 0.09139 0.09267 0.09644 0.10923 0.11206 Eigenvalues --- 0.13331 0.15918 0.16019 0.16420 0.19277 Eigenvalues --- 0.21208 0.22298 0.23281 0.24946 0.25478 Eigenvalues --- 0.27103 0.28122 0.30599 0.31245 0.33918 Eigenvalues --- 0.35308 0.35321 0.35338 0.35408 0.36588 Eigenvalues --- 0.36700 0.36875 0.36912 0.37065 0.37887 Eigenvalues --- 0.43131 0.43566 0.46021 0.50168 0.52217 Eigenvalues --- 0.64015 1.12196 1.13336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-7.93929711D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33555 -0.23277 -0.04875 -0.05402 Iteration 1 RMS(Cart)= 0.00358731 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 0.00000 0.00012 0.00004 0.00016 2.61106 R2 2.86815 -0.00006 -0.00009 -0.00023 -0.00032 2.86782 R3 2.24752 0.00004 -0.00001 -0.00001 -0.00001 2.24751 R4 2.61111 -0.00004 0.00003 -0.00012 -0.00009 2.61102 R5 2.86745 -0.00008 0.00010 -0.00013 -0.00002 2.86743 R6 2.24760 0.00000 0.00002 -0.00002 0.00000 2.24760 R7 2.90155 -0.00017 0.00007 -0.00099 -0.00092 2.90063 R8 2.04396 0.00005 0.00001 0.00018 0.00019 2.04415 R9 2.93052 -0.00007 0.00040 -0.00039 0.00000 2.93052 R10 2.04455 -0.00002 0.00000 -0.00007 -0.00006 2.04448 R11 2.92930 -0.00004 0.00027 -0.00019 0.00008 2.92938 R12 2.86087 0.00013 0.00055 0.00042 0.00096 2.86184 R13 2.49348 0.00004 0.00028 0.00000 0.00028 2.49377 R14 2.02390 0.00000 0.00001 0.00000 0.00000 2.02390 R15 2.04052 0.00000 -0.00002 0.00000 -0.00003 2.04050 R16 2.93362 -0.00004 -0.00056 -0.00012 -0.00068 2.93294 R17 2.86116 0.00012 0.00061 0.00060 0.00122 2.86238 R18 2.04040 0.00000 0.00002 0.00003 0.00005 2.04045 R19 2.93315 0.00002 -0.00053 0.00001 -0.00053 2.93262 R20 2.02385 -0.00001 0.00003 -0.00005 -0.00002 2.02384 R21 2.04850 0.00001 0.00008 0.00007 0.00015 2.04865 R22 2.04398 -0.00003 0.00006 -0.00015 -0.00010 2.04388 R23 2.95013 -0.00005 0.00038 0.00008 0.00046 2.95059 R24 2.04854 0.00002 0.00001 0.00008 0.00009 2.04863 R25 2.04393 -0.00002 -0.00001 -0.00009 -0.00010 2.04383 A1 1.90190 -0.00007 0.00019 -0.00027 -0.00009 1.90181 A2 2.13383 0.00004 -0.00014 0.00009 -0.00006 2.13377 A3 2.24737 0.00003 -0.00004 0.00020 0.00015 2.24753 A4 1.96829 0.00004 -0.00011 0.00001 -0.00010 1.96819 A5 1.90163 -0.00004 0.00006 -0.00014 -0.00009 1.90155 A6 2.13365 0.00004 0.00003 0.00013 0.00015 2.13379 A7 2.24780 0.00000 -0.00006 0.00001 -0.00005 2.24775 A8 1.82642 0.00003 0.00002 0.00005 0.00007 1.82649 A9 1.90230 -0.00001 0.00033 -0.00032 0.00001 1.90231 A10 1.92625 -0.00008 -0.00021 -0.00060 -0.00081 1.92544 A11 1.97273 -0.00004 0.00005 -0.00014 -0.00009 1.97264 A12 1.91615 0.00005 0.00011 0.00042 0.00052 1.91667 A13 1.91810 0.00004 -0.00028 0.00053 0.00025 1.91835 A14 1.82531 0.00005 -0.00004 0.00035 0.00030 1.82562 A15 1.90043 0.00003 0.00024 0.00030 0.00054 1.90098 A16 1.92507 -0.00007 0.00009 -0.00053 -0.00043 1.92464 A17 1.97095 -0.00003 0.00038 0.00010 0.00048 1.97143 A18 1.91752 0.00003 -0.00009 0.00015 0.00005 1.91757 A19 1.92230 0.00000 -0.00053 -0.00035 -0.00089 1.92141 A20 2.00290 -0.00002 -0.00006 -0.00010 -0.00017 2.00273 A21 2.11350 -0.00003 0.00001 -0.00020 -0.00020 2.11330 A22 2.16678 0.00004 0.00006 0.00031 0.00037 2.16715 A23 1.88419 -0.00002 -0.00012 -0.00075 -0.00087 1.88332 A24 1.91551 0.00002 0.00013 0.00004 0.00017 1.91568 A25 1.86237 -0.00002 -0.00023 -0.00012 -0.00035 1.86202 A26 1.96435 -0.00003 -0.00020 -0.00033 -0.00053 1.96383 A27 1.88484 0.00003 0.00027 0.00056 0.00083 1.88567 A28 1.94861 0.00002 0.00014 0.00057 0.00071 1.94932 A29 1.88024 -0.00001 0.00036 0.00026 0.00062 1.88086 A30 1.91589 0.00003 0.00020 0.00000 0.00021 1.91610 A31 1.86398 -0.00004 0.00002 -0.00016 -0.00014 1.86384 A32 1.96364 -0.00001 -0.00023 -0.00002 -0.00024 1.96340 A33 1.88696 0.00002 -0.00024 -0.00039 -0.00063 1.88633 A34 1.94915 0.00001 -0.00010 0.00029 0.00020 1.94935 A35 2.00266 -0.00004 -0.00011 0.00006 -0.00005 2.00261 A36 2.16700 0.00005 0.00017 0.00014 0.00032 2.16732 A37 2.11353 -0.00001 -0.00006 -0.00020 -0.00027 2.11326 A38 1.91206 0.00004 -0.00055 0.00039 -0.00016 1.91191 A39 1.90097 0.00000 0.00045 0.00039 0.00083 1.90181 A40 1.90745 0.00001 0.00010 0.00018 0.00028 1.90773 A41 1.88243 0.00000 0.00005 -0.00014 -0.00009 1.88234 A42 1.93268 -0.00004 -0.00006 -0.00051 -0.00057 1.93212 A43 1.92785 0.00000 0.00002 -0.00030 -0.00028 1.92756 A44 1.90781 0.00001 0.00002 -0.00007 -0.00006 1.90775 A45 1.91099 0.00005 -0.00031 0.00126 0.00095 1.91194 A46 1.90208 -0.00001 0.00009 -0.00037 -0.00028 1.90180 A47 1.93241 -0.00005 0.00003 -0.00034 -0.00031 1.93211 A48 1.92805 0.00000 -0.00002 -0.00040 -0.00042 1.92763 A49 1.88210 0.00000 0.00018 -0.00005 0.00013 1.88223 D1 0.04990 -0.00001 -0.00212 -0.00023 -0.00234 0.04755 D2 -3.07894 -0.00002 -0.00121 -0.00137 -0.00258 -3.08152 D3 -0.03697 0.00003 0.00205 0.00249 0.00454 -0.03244 D4 2.07417 0.00004 0.00259 0.00296 0.00555 2.07972 D5 -2.09775 0.00001 0.00214 0.00238 0.00453 -2.09322 D6 3.09079 0.00003 0.00106 0.00373 0.00479 3.09558 D7 -1.08125 0.00004 0.00160 0.00420 0.00580 -1.07545 D8 1.03001 0.00001 0.00115 0.00363 0.00478 1.03479 D9 -0.04115 -0.00001 0.00126 -0.00223 -0.00097 -0.04212 D10 3.08621 0.00002 0.00163 -0.00215 -0.00051 3.08570 D11 0.01509 0.00002 0.00012 0.00364 0.00376 0.01886 D12 -2.09972 0.00006 -0.00011 0.00394 0.00383 -2.09589 D13 2.07546 0.00006 0.00016 0.00386 0.00402 2.07948 D14 -3.11105 -0.00001 -0.00029 0.00355 0.00326 -3.10779 D15 1.05732 0.00002 -0.00052 0.00385 0.00333 1.06065 D16 -1.05068 0.00002 -0.00026 0.00377 0.00351 -1.04717 D17 0.01280 -0.00003 -0.00127 -0.00358 -0.00485 0.00794 D18 -2.05092 -0.00008 -0.00173 -0.00422 -0.00595 -2.05687 D19 2.07872 -0.00007 -0.00124 -0.00394 -0.00517 2.07355 D20 2.08040 -0.00004 -0.00084 -0.00401 -0.00486 2.07554 D21 0.01668 -0.00009 -0.00130 -0.00465 -0.00595 0.01073 D22 -2.13687 -0.00009 -0.00081 -0.00437 -0.00517 -2.14204 D23 -2.05444 0.00002 -0.00109 -0.00311 -0.00420 -2.05864 D24 2.16503 -0.00003 -0.00155 -0.00374 -0.00530 2.15973 D25 0.01148 -0.00003 -0.00105 -0.00347 -0.00452 0.00696 D26 -1.06494 0.00001 0.00080 0.00255 0.00335 -1.06159 D27 1.08184 -0.00002 0.00056 0.00169 0.00226 1.08410 D28 -3.08722 0.00000 0.00066 0.00233 0.00299 -3.08423 D29 0.93951 0.00004 0.00076 0.00251 0.00327 0.94278 D30 3.08630 0.00000 0.00052 0.00165 0.00218 3.08847 D31 -1.08277 0.00002 0.00063 0.00229 0.00292 -1.07985 D32 3.11970 0.00005 0.00071 0.00299 0.00369 3.12340 D33 -1.01670 0.00001 0.00047 0.00213 0.00260 -1.01410 D34 1.09743 0.00003 0.00057 0.00277 0.00334 1.10076 D35 1.04749 0.00002 0.00066 0.00267 0.00333 1.05082 D36 -1.09614 0.00002 0.00059 0.00252 0.00310 -1.09304 D37 3.07109 0.00002 0.00058 0.00226 0.00283 3.07392 D38 -0.95574 -0.00001 0.00072 0.00247 0.00318 -0.95256 D39 -3.09937 -0.00001 0.00064 0.00232 0.00296 -3.09641 D40 1.06786 -0.00001 0.00063 0.00206 0.00269 1.07055 D41 -3.13753 0.00001 0.00068 0.00248 0.00316 -3.13438 D42 1.00202 0.00001 0.00060 0.00234 0.00293 1.00495 D43 -1.11394 0.00001 0.00059 0.00207 0.00266 -1.11127 D44 -1.00031 0.00001 0.00010 0.00056 0.00066 -0.99965 D45 -3.11702 0.00002 0.00015 0.00123 0.00137 -3.11565 D46 1.00721 0.00000 -0.00009 0.00032 0.00023 1.00744 D47 2.14516 0.00001 -0.00032 0.00049 0.00017 2.14533 D48 0.02846 0.00002 -0.00028 0.00116 0.00088 0.02933 D49 -2.13049 0.00000 -0.00052 0.00025 -0.00027 -2.13076 D50 0.00370 0.00000 -0.00024 -0.00136 -0.00160 0.00210 D51 -3.13823 0.00001 -0.00055 0.00010 -0.00045 -3.13868 D52 3.14128 0.00000 0.00020 -0.00129 -0.00109 3.14018 D53 -0.00066 0.00001 -0.00010 0.00016 0.00006 -0.00060 D54 -1.05506 -0.00001 0.00115 0.00181 0.00296 -1.05210 D55 -3.11026 -0.00003 0.00115 0.00153 0.00267 -3.10758 D56 1.06534 -0.00003 0.00080 0.00155 0.00234 1.06768 D57 -3.07690 0.00001 0.00127 0.00247 0.00374 -3.07316 D58 1.15109 -0.00001 0.00127 0.00219 0.00345 1.15454 D59 -0.95651 -0.00001 0.00092 0.00220 0.00312 -0.95339 D60 1.03784 0.00002 0.00124 0.00211 0.00335 1.04120 D61 -1.01735 0.00000 0.00124 0.00183 0.00307 -1.01428 D62 -3.12494 -0.00001 0.00089 0.00184 0.00273 -3.12221 D63 0.99853 -0.00002 0.00003 0.00028 0.00031 0.99884 D64 -2.14273 -0.00003 0.00033 -0.00113 -0.00081 -2.14353 D65 3.11259 0.00000 0.00039 0.00044 0.00084 3.11342 D66 -0.02868 0.00000 0.00069 -0.00096 -0.00028 -0.02895 D67 -1.00992 0.00002 -0.00005 0.00053 0.00048 -1.00945 D68 2.13200 0.00002 0.00024 -0.00088 -0.00064 2.13136 D69 -1.07326 0.00003 0.00073 0.00207 0.00280 -1.07046 D70 1.04636 0.00001 0.00059 0.00239 0.00298 1.04933 D71 3.10118 0.00003 0.00068 0.00283 0.00352 3.10470 D72 0.94584 0.00002 0.00105 0.00209 0.00314 0.94898 D73 3.06546 -0.00001 0.00090 0.00242 0.00332 3.06878 D74 -1.16290 0.00001 0.00100 0.00286 0.00386 -1.15904 D75 3.11522 0.00002 0.00053 0.00199 0.00252 3.11774 D76 -1.04834 0.00000 0.00038 0.00232 0.00270 -1.04564 D77 1.00648 0.00002 0.00048 0.00276 0.00324 1.00972 D78 0.00772 0.00000 -0.00134 -0.00316 -0.00450 0.00322 D79 -2.09889 -0.00004 -0.00099 -0.00446 -0.00544 -2.10433 D80 2.10056 -0.00001 -0.00122 -0.00391 -0.00513 2.09543 D81 2.11559 0.00002 -0.00199 -0.00288 -0.00487 2.11072 D82 0.00899 -0.00002 -0.00164 -0.00418 -0.00581 0.00317 D83 -2.07475 0.00002 -0.00187 -0.00363 -0.00551 -2.08025 D84 -2.08341 -0.00001 -0.00196 -0.00357 -0.00552 -2.08894 D85 2.09317 -0.00005 -0.00160 -0.00487 -0.00647 2.08670 D86 0.00943 -0.00001 -0.00184 -0.00432 -0.00616 0.00327 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.016820 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-3.156647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893053 -1.620946 -0.270755 2 8 0 1.546518 -0.438503 -0.560476 3 6 0 0.797475 0.678181 -0.242628 4 6 0 -0.555376 0.231738 0.279787 5 6 0 -0.494737 -1.301791 0.253885 6 1 0 -1.329907 0.635356 -0.358425 7 1 0 -1.229434 -1.742007 -0.407120 8 8 0 1.219253 1.782904 -0.370363 9 8 0 1.406411 -2.683195 -0.421083 10 6 0 0.329611 0.114645 2.591840 11 6 0 -0.760081 0.725286 1.735597 12 6 0 -0.667782 -1.860211 1.689582 13 6 0 0.375888 -1.204002 2.569623 14 1 0 0.994330 0.730310 3.162938 15 1 0 -0.749131 1.804737 1.760055 16 1 0 -0.579554 -2.936279 1.676298 17 1 0 1.083031 -1.790549 3.119973 18 6 0 -2.122416 0.154572 2.212215 19 1 0 -2.914491 0.522820 1.570127 20 1 0 -2.318954 0.506091 3.216016 21 6 0 -2.067567 -1.405550 2.181729 22 1 0 -2.830653 -1.803025 1.522209 23 1 0 -2.240812 -1.809056 3.170120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381711 0.000000 3 C 2.301284 1.381692 0.000000 4 C 2.415260 2.360768 1.517378 0.000000 5 C 1.517587 2.361181 2.415911 1.534946 0.000000 6 H 3.168617 3.076981 2.130961 1.081720 2.196581 7 H 2.130306 3.070594 3.161127 2.195874 1.081895 8 O 3.420895 2.253418 1.189381 2.445020 3.583685 9 O 1.189331 2.253377 3.420745 3.582829 2.445040 10 C 3.394730 3.424023 2.927572 2.478407 2.855148 11 C 3.501872 3.456408 2.518248 1.550766 2.524860 12 C 2.517216 3.462245 3.510533 2.525155 1.550162 13 C 2.917027 3.428394 3.410147 2.858663 2.475923 14 H 4.162800 3.941427 3.411649 3.311001 3.848291 15 H 4.307698 3.960681 2.769812 2.168654 3.461760 16 H 2.773028 3.970167 4.317731 3.462248 2.168410 17 H 3.400278 3.948234 4.181297 3.852360 3.307974 18 C 4.290764 4.636877 3.850478 2.489146 2.933494 19 H 4.741516 5.036289 4.133874 2.704650 3.304074 20 H 5.196041 5.485984 4.658751 3.436119 3.920513 21 C 3.850500 4.638586 4.292774 2.929986 2.490209 22 H 4.136890 5.035784 4.736490 3.295566 2.704881 23 H 4.657909 5.489958 5.202344 3.919128 3.436644 6 7 8 9 10 6 H 0.000000 7 H 2.379983 0.000000 8 O 2.795573 4.292134 0.000000 9 O 4.301644 2.798876 4.470307 0.000000 10 C 3.424792 3.856363 3.514143 4.250307 0.000000 11 C 2.172030 3.301373 3.077562 4.578504 1.514419 12 C 3.295542 2.173841 4.590922 3.071561 2.389333 13 C 3.855702 3.424545 4.275090 3.492035 1.319646 14 H 4.220319 4.878810 3.693611 4.966591 1.071003 15 H 2.488516 4.184105 2.900637 5.435555 2.170705 16 H 4.178481 2.487822 5.449332 2.899502 3.312542 17 H 4.879193 4.217847 4.997055 3.666124 2.115733 18 C 2.732657 3.354898 4.526359 5.238301 2.481561 19 H 2.498577 3.446500 4.737210 5.737041 3.425595 20 H 3.711004 4.400922 5.197237 6.105602 2.749131 21 C 3.340931 2.741862 5.242385 4.524990 2.868038 22 H 3.425598 2.507974 5.730833 4.743816 3.848224 23 H 4.388112 3.718068 6.116310 5.192600 3.262224 11 12 13 14 15 11 C 0.000000 12 C 2.587553 0.000000 13 C 2.389180 1.514704 0.000000 14 H 2.261700 3.412358 2.115669 0.000000 15 H 1.079784 3.666528 3.312640 2.482364 0.000000 16 H 3.666493 1.079761 2.170641 4.258061 4.744788 17 H 3.412182 2.261905 1.070968 2.522784 4.258201 18 C 1.552042 2.539381 2.866180 3.308996 2.193948 19 H 2.170220 3.277317 3.848052 4.225989 2.523524 20 H 2.160965 3.264315 3.256442 3.321286 2.504126 21 C 2.539491 1.551878 2.482249 3.860036 3.496001 22 H 3.274928 2.170091 3.426048 4.872398 4.171960 23 H 3.267004 2.160795 2.752055 4.112733 4.156068 16 17 18 19 20 16 H 0.000000 17 H 2.482154 0.000000 18 C 3.495854 3.857773 0.000000 19 H 4.174754 4.871743 1.084097 0.000000 20 H 4.152849 4.105762 1.081577 1.750398 0.000000 21 C 2.193804 3.309803 1.561383 2.193159 2.187993 22 H 2.524966 4.227283 2.193146 2.327848 2.909095 23 H 2.502382 3.324273 2.188021 2.907141 2.316920 21 22 23 21 C 0.000000 22 H 1.084090 0.000000 23 H 1.081549 1.750303 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 -1.452177 1.153412 -0.192163 2 8 0 -2.168405 0.006298 0.091162 3 6 0 -1.463147 -1.147845 -0.191040 4 6 0 -0.120694 -0.771081 -0.789624 5 6 0 -0.116240 0.763838 -0.797617 6 1 0 -0.044057 -1.199541 -1.779910 7 1 0 -0.047759 1.180399 -1.793752 8 8 0 -1.898060 -2.230280 0.040935 9 8 0 -1.875029 2.239967 0.042578 10 6 0 0.897949 -0.649354 1.466490 11 6 0 1.033444 -1.295533 0.103568 12 6 0 1.046294 1.291893 0.081402 13 6 0 0.905951 0.670222 1.455505 14 1 0 0.807617 -1.242957 2.353352 15 1 0 0.996920 -2.373631 0.151563 16 1 0 1.020691 2.370928 0.111586 17 1 0 0.822400 1.279695 2.332166 18 6 0 2.355459 -0.794369 -0.536702 19 1 0 2.443227 -1.188235 -1.542899 20 1 0 3.189811 -1.169691 0.040188 21 6 0 2.361883 0.766920 -0.552596 22 1 0 2.449597 1.139481 -1.566872 23 1 0 3.201170 1.147052 0.013836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927755 0.9166007 0.6755756 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 836.2101052365 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001472 0.000041 -0.001101 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.721317980 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000010779 -0.000007247 -0.000122528 2 8 -0.000081498 -0.000008377 0.000048207 3 6 0.000006263 0.000001209 -0.000006115 4 6 -0.000031985 0.000095369 0.000216362 5 6 0.000063159 0.000022454 -0.000054104 6 1 0.000105658 -0.000024070 -0.000136383 7 1 -0.000018206 0.000007588 0.000065273 8 8 -0.000001383 -0.000003281 0.000024996 9 8 0.000014983 -0.000049612 0.000002854 10 6 -0.000101494 -0.000148252 -0.000058062 11 6 0.000086391 -0.000088184 -0.000052100 12 6 0.000253611 0.000054125 0.000121836 13 6 -0.000128020 0.000095696 -0.000117829 14 1 -0.000005655 -0.000002438 -0.000018998 15 1 -0.000012905 -0.000010185 -0.000018235 16 1 0.000007251 0.000015237 -0.000032433 17 1 -0.000007148 -0.000000853 0.000005300 18 6 -0.000102689 -0.000095658 0.000037511 19 1 0.000011895 -0.000005287 0.000042518 20 1 0.000004961 0.000008286 0.000003434 21 6 -0.000071819 0.000148867 -0.000003885 22 1 0.000007909 -0.000001643 0.000029020 23 1 -0.000010059 -0.000003745 0.000023358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253611 RMS 0.000071890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199979 RMS 0.000035258 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= -4.17D-06 DEPred=-3.16D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 4.3850D+00 1.0012D-01 Trust test= 1.32D+00 RLast= 3.34D-02 DXMaxT set to 2.61D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00256 0.00789 0.00906 0.02060 0.02178 Eigenvalues --- 0.02263 0.02400 0.02931 0.03014 0.03613 Eigenvalues --- 0.03777 0.04146 0.04833 0.04875 0.05143 Eigenvalues --- 0.05197 0.05251 0.05390 0.05784 0.06209 Eigenvalues --- 0.06640 0.06920 0.07790 0.07920 0.08095 Eigenvalues --- 0.09277 0.09560 0.09675 0.10908 0.11213 Eigenvalues --- 0.13213 0.15950 0.16025 0.16417 0.19281 Eigenvalues --- 0.21437 0.22330 0.23186 0.24971 0.25450 Eigenvalues --- 0.26972 0.28114 0.31037 0.32445 0.33844 Eigenvalues --- 0.35315 0.35331 0.35369 0.35527 0.36616 Eigenvalues --- 0.36708 0.36876 0.36923 0.37166 0.37898 Eigenvalues --- 0.43220 0.44046 0.46034 0.52118 0.58260 Eigenvalues --- 0.64237 1.12255 1.13522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.44402458D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52023 -0.54311 -0.00511 0.02195 0.00603 Iteration 1 RMS(Cart)= 0.00307317 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 -0.00003 0.00007 0.00001 0.00008 2.61114 R2 2.86782 0.00001 -0.00015 0.00015 0.00000 2.86782 R3 2.24751 0.00005 -0.00001 0.00008 0.00006 2.24757 R4 2.61102 -0.00001 -0.00006 0.00007 0.00002 2.61104 R5 2.86743 -0.00004 -0.00002 0.00015 0.00013 2.86756 R6 2.24760 -0.00001 -0.00001 0.00010 0.00009 2.24770 R7 2.90063 -0.00001 -0.00051 -0.00012 -0.00063 2.90000 R8 2.04415 0.00000 0.00009 0.00004 0.00013 2.04429 R9 2.93052 -0.00007 -0.00012 -0.00010 -0.00022 2.93030 R10 2.04448 -0.00003 -0.00003 -0.00006 -0.00009 2.04439 R11 2.92938 0.00001 -0.00006 0.00029 0.00023 2.92961 R12 2.86184 -0.00011 0.00045 -0.00009 0.00035 2.86219 R13 2.49377 -0.00016 -0.00003 -0.00022 -0.00025 2.49351 R14 2.02390 -0.00002 0.00000 -0.00005 -0.00005 2.02386 R15 2.04050 -0.00001 -0.00001 -0.00004 -0.00005 2.04045 R16 2.93294 0.00007 -0.00028 0.00016 -0.00012 2.93281 R17 2.86238 -0.00020 0.00057 -0.00027 0.00030 2.86267 R18 2.04045 -0.00001 0.00002 -0.00004 -0.00002 2.04043 R19 2.93262 0.00011 -0.00020 0.00026 0.00006 2.93268 R20 2.02384 0.00000 -0.00002 0.00002 0.00000 2.02384 R21 2.04865 -0.00004 0.00007 -0.00008 -0.00001 2.04864 R22 2.04388 0.00000 -0.00006 0.00006 0.00000 2.04389 R23 2.95059 -0.00011 0.00019 -0.00008 0.00011 2.95070 R24 2.04863 -0.00002 0.00004 -0.00009 -0.00004 2.04859 R25 2.04383 0.00002 -0.00005 0.00010 0.00005 2.04388 A1 1.90181 -0.00006 -0.00007 -0.00013 -0.00021 1.90160 A2 2.13377 0.00004 -0.00001 0.00009 0.00008 2.13384 A3 2.24753 0.00002 0.00009 0.00003 0.00012 2.24765 A4 1.96819 0.00005 -0.00005 0.00003 -0.00002 1.96817 A5 1.90155 -0.00002 -0.00005 0.00007 0.00001 1.90156 A6 2.13379 0.00002 0.00008 -0.00002 0.00006 2.13385 A7 2.24775 0.00000 -0.00002 -0.00006 -0.00007 2.24768 A8 1.82649 -0.00001 0.00003 -0.00016 -0.00013 1.82636 A9 1.90231 -0.00004 -0.00001 -0.00052 -0.00053 1.90177 A10 1.92544 0.00002 -0.00041 0.00022 -0.00019 1.92525 A11 1.97264 -0.00001 -0.00007 -0.00030 -0.00036 1.97227 A12 1.91667 -0.00001 0.00026 0.00014 0.00040 1.91707 A13 1.91835 0.00004 0.00017 0.00058 0.00076 1.91911 A14 1.82562 0.00003 0.00017 0.00022 0.00039 1.82600 A15 1.90098 -0.00001 0.00022 -0.00021 0.00001 1.90099 A16 1.92464 0.00000 -0.00020 0.00032 0.00012 1.92475 A17 1.97143 0.00000 0.00021 0.00000 0.00022 1.97164 A18 1.91757 -0.00003 0.00003 -0.00013 -0.00011 1.91746 A19 1.92141 0.00002 -0.00041 -0.00016 -0.00057 1.92084 A20 2.00273 0.00004 -0.00007 0.00013 0.00006 2.00279 A21 2.11330 -0.00003 -0.00010 -0.00009 -0.00018 2.11312 A22 2.16715 -0.00001 0.00016 -0.00004 0.00012 2.16727 A23 1.88332 -0.00004 -0.00043 -0.00029 -0.00071 1.88261 A24 1.91568 -0.00003 0.00007 -0.00011 -0.00004 1.91564 A25 1.86202 0.00010 -0.00017 0.00060 0.00042 1.86244 A26 1.96383 0.00003 -0.00025 0.00016 -0.00009 1.96373 A27 1.88567 -0.00003 0.00041 -0.00030 0.00011 1.88578 A28 1.94932 -0.00003 0.00036 -0.00005 0.00031 1.94963 A29 1.88086 -0.00001 0.00030 0.00040 0.00070 1.88156 A30 1.91610 -0.00002 0.00007 -0.00025 -0.00018 1.91593 A31 1.86384 0.00005 -0.00008 0.00012 0.00003 1.86387 A32 1.96340 0.00002 -0.00010 0.00015 0.00005 1.96345 A33 1.88633 -0.00003 -0.00030 -0.00056 -0.00086 1.88546 A34 1.94935 0.00000 0.00012 0.00014 0.00026 1.94961 A35 2.00261 0.00001 0.00000 -0.00001 -0.00002 2.00259 A36 2.16732 0.00000 0.00012 0.00001 0.00014 2.16745 A37 2.11326 -0.00001 -0.00012 0.00000 -0.00012 2.11314 A38 1.91191 0.00002 0.00000 -0.00013 -0.00013 1.91178 A39 1.90181 0.00001 0.00038 -0.00008 0.00030 1.90211 A40 1.90773 -0.00004 0.00012 -0.00013 -0.00001 1.90771 A41 1.88234 -0.00001 -0.00005 -0.00003 -0.00008 1.88226 A42 1.93212 0.00002 -0.00029 0.00023 -0.00006 1.93205 A43 1.92756 0.00001 -0.00015 0.00013 -0.00002 1.92755 A44 1.90775 0.00001 -0.00005 0.00009 0.00003 1.90778 A45 1.91194 0.00001 0.00056 -0.00031 0.00025 1.91219 A46 1.90180 -0.00001 -0.00016 0.00000 -0.00016 1.90164 A47 1.93211 -0.00001 -0.00017 0.00018 0.00001 1.93211 A48 1.92763 0.00000 -0.00021 0.00003 -0.00018 1.92745 A49 1.88223 0.00000 0.00005 0.00001 0.00006 1.88228 D1 0.04755 -0.00001 -0.00081 -0.00092 -0.00173 0.04582 D2 -3.08152 0.00001 -0.00083 0.00015 -0.00068 -3.08220 D3 -0.03244 0.00002 0.00210 0.00187 0.00397 -0.02847 D4 2.07972 0.00003 0.00255 0.00189 0.00444 2.08416 D5 -2.09322 0.00004 0.00207 0.00175 0.00382 -2.08940 D6 3.09558 -0.00001 0.00212 0.00071 0.00283 3.09840 D7 -1.07545 0.00000 0.00258 0.00072 0.00330 -1.07215 D8 1.03479 0.00001 0.00209 0.00059 0.00268 1.03747 D9 -0.04212 0.00000 -0.00088 -0.00048 -0.00136 -0.04348 D10 3.08570 0.00000 -0.00030 -0.00113 -0.00143 3.08426 D11 0.01886 0.00001 0.00214 0.00162 0.00376 0.02262 D12 -2.09589 0.00004 0.00221 0.00232 0.00454 -2.09135 D13 2.07948 0.00000 0.00226 0.00180 0.00406 2.08354 D14 -3.10779 0.00001 0.00151 0.00232 0.00383 -3.10396 D15 1.06065 0.00004 0.00158 0.00302 0.00461 1.06526 D16 -1.04717 0.00000 0.00163 0.00250 0.00413 -1.04304 D17 0.00794 -0.00002 -0.00248 -0.00204 -0.00452 0.00343 D18 -2.05687 -0.00002 -0.00296 -0.00192 -0.00488 -2.06175 D19 2.07355 -0.00001 -0.00261 -0.00162 -0.00422 2.06932 D20 2.07554 -0.00007 -0.00251 -0.00292 -0.00544 2.07011 D21 0.01073 -0.00007 -0.00300 -0.00281 -0.00580 0.00493 D22 -2.14204 -0.00007 -0.00264 -0.00250 -0.00514 -2.14718 D23 -2.05864 -0.00003 -0.00214 -0.00227 -0.00442 -2.06306 D24 2.15973 -0.00003 -0.00263 -0.00216 -0.00479 2.15494 D25 0.00696 -0.00003 -0.00228 -0.00185 -0.00412 0.00284 D26 -1.06159 0.00000 0.00167 0.00113 0.00280 -1.05880 D27 1.08410 0.00000 0.00113 0.00107 0.00220 1.08630 D28 -3.08423 0.00001 0.00149 0.00131 0.00281 -3.08142 D29 0.94278 0.00000 0.00162 0.00114 0.00276 0.94554 D30 3.08847 -0.00001 0.00108 0.00108 0.00216 3.09064 D31 -1.07985 0.00000 0.00144 0.00132 0.00277 -1.07708 D32 3.12340 0.00001 0.00183 0.00126 0.00309 3.12649 D33 -1.01410 0.00000 0.00129 0.00121 0.00250 -1.01160 D34 1.10076 0.00002 0.00166 0.00145 0.00311 1.10387 D35 1.05082 0.00002 0.00172 0.00174 0.00346 1.05427 D36 -1.09304 0.00002 0.00161 0.00145 0.00305 -1.08999 D37 3.07392 0.00000 0.00148 0.00134 0.00282 3.07674 D38 -0.95256 0.00000 0.00162 0.00136 0.00299 -0.94957 D39 -3.09641 0.00000 0.00151 0.00107 0.00258 -3.09383 D40 1.07055 -0.00001 0.00138 0.00097 0.00235 1.07290 D41 -3.13438 0.00001 0.00161 0.00157 0.00318 -3.13120 D42 1.00495 0.00001 0.00150 0.00128 0.00278 1.00773 D43 -1.11127 0.00000 0.00137 0.00118 0.00254 -1.10873 D44 -0.99965 -0.00003 0.00036 0.00022 0.00059 -0.99906 D45 -3.11565 0.00001 0.00073 0.00045 0.00118 -3.11446 D46 1.00744 0.00004 0.00015 0.00062 0.00077 1.00821 D47 2.14533 -0.00004 0.00017 -0.00021 -0.00004 2.14530 D48 0.02933 0.00000 0.00054 0.00002 0.00056 0.02990 D49 -2.13076 0.00004 -0.00004 0.00019 0.00015 -2.13061 D50 0.00210 0.00000 -0.00084 -0.00059 -0.00143 0.00067 D51 -3.13868 0.00000 -0.00015 -0.00015 -0.00030 -3.13898 D52 3.14018 0.00001 -0.00064 -0.00014 -0.00078 3.13940 D53 -0.00060 0.00001 0.00005 0.00030 0.00035 -0.00025 D54 -1.05210 -0.00001 0.00147 0.00020 0.00167 -1.05043 D55 -3.10758 -0.00001 0.00131 0.00035 0.00166 -3.10593 D56 1.06768 0.00000 0.00118 0.00032 0.00150 1.06918 D57 -3.07316 0.00000 0.00185 0.00038 0.00223 -3.07094 D58 1.15454 0.00000 0.00169 0.00053 0.00222 1.15676 D59 -0.95339 0.00001 0.00157 0.00050 0.00206 -0.95132 D60 1.04120 0.00000 0.00164 0.00042 0.00206 1.04326 D61 -1.01428 0.00000 0.00148 0.00057 0.00205 -1.01223 D62 -3.12221 0.00001 0.00136 0.00054 0.00190 -3.12032 D63 0.99884 0.00002 0.00016 0.00006 0.00022 0.99906 D64 -2.14353 0.00002 -0.00051 -0.00036 -0.00087 -2.14441 D65 3.11342 0.00000 0.00039 0.00012 0.00051 3.11393 D66 -0.02895 -0.00001 -0.00028 -0.00030 -0.00058 -0.02954 D67 -1.00945 -0.00001 0.00026 0.00000 0.00026 -1.00919 D68 2.13136 -0.00002 -0.00041 -0.00042 -0.00083 2.13053 D69 -1.07046 0.00001 0.00139 0.00069 0.00209 -1.06838 D70 1.04933 0.00001 0.00150 0.00077 0.00227 1.05161 D71 3.10470 0.00001 0.00179 0.00060 0.00239 3.10709 D72 0.94898 0.00000 0.00155 0.00094 0.00249 0.95148 D73 3.06878 0.00001 0.00166 0.00103 0.00268 3.07146 D74 -1.15904 0.00000 0.00194 0.00085 0.00280 -1.15624 D75 3.11774 0.00001 0.00129 0.00083 0.00213 3.11987 D76 -1.04564 0.00001 0.00140 0.00092 0.00232 -1.04333 D77 1.00972 0.00001 0.00169 0.00074 0.00243 1.01215 D78 0.00322 0.00001 -0.00225 -0.00101 -0.00325 -0.00003 D79 -2.10433 0.00000 -0.00279 -0.00079 -0.00359 -2.10792 D80 2.09543 0.00001 -0.00261 -0.00093 -0.00354 2.09189 D81 2.11072 0.00001 -0.00235 -0.00110 -0.00346 2.10727 D82 0.00317 0.00000 -0.00290 -0.00089 -0.00379 -0.00062 D83 -2.08025 0.00001 -0.00272 -0.00103 -0.00375 -2.08400 D84 -2.08894 0.00002 -0.00270 -0.00091 -0.00360 -2.09254 D85 2.08670 0.00000 -0.00324 -0.00070 -0.00394 2.08276 D86 0.00327 0.00001 -0.00306 -0.00084 -0.00390 -0.00063 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.015169 0.001800 NO RMS Displacement 0.003073 0.001200 NO Predicted change in Energy=-1.431578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890364 -1.622307 -0.274473 2 8 0 1.546654 -0.440504 -0.560609 3 6 0 0.800246 0.676976 -0.239334 4 6 0 -0.554433 0.232178 0.279945 5 6 0 -0.495703 -1.301082 0.253444 6 1 0 -1.326607 0.636784 -0.360609 7 1 0 -1.232586 -1.740423 -0.405625 8 8 0 1.225096 1.781111 -0.362336 9 8 0 1.400892 -2.685405 -0.428662 10 6 0 0.328410 0.116241 2.592244 11 6 0 -0.761537 0.725839 1.735252 12 6 0 -0.666534 -1.859637 1.689485 13 6 0 0.376701 -1.202188 2.569386 14 1 0 0.991965 0.732728 3.163763 15 1 0 -0.751377 1.805279 1.759462 16 1 0 -0.577030 -2.935588 1.675998 17 1 0 1.084344 -1.788061 3.119811 18 6 0 -2.123589 0.153835 2.210924 19 1 0 -2.915210 0.519601 1.566870 20 1 0 -2.322481 0.506806 3.213752 21 6 0 -2.066194 -1.406307 2.183312 22 1 0 -2.830011 -1.806320 1.526215 23 1 0 -2.236706 -1.808029 3.172931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381756 0.000000 3 C 2.301316 1.381703 0.000000 4 C 2.415353 2.360847 1.517449 0.000000 5 C 1.517584 2.361037 2.415579 1.534613 0.000000 6 H 3.166365 3.075090 2.130687 1.081789 2.196084 7 H 2.130274 3.072130 3.162890 2.195690 1.081845 8 O 3.420968 2.253505 1.189429 2.445085 3.583329 9 O 1.189365 2.253494 3.420851 3.582975 2.445136 10 C 3.399471 3.425575 2.924873 2.477817 2.856213 11 C 3.504505 3.458190 2.518043 1.550649 2.524842 12 C 2.517417 3.460501 3.508018 2.524888 1.550285 13 C 2.920253 3.427217 3.405811 2.857613 2.476783 14 H 4.168690 3.943996 3.408949 3.310333 3.849610 15 H 4.310516 3.963233 2.770521 2.168503 3.461638 16 H 2.771694 3.967101 4.314626 3.461822 2.168383 17 H 3.403860 3.946534 4.176239 3.851207 3.309042 18 C 4.291362 4.637382 3.850486 2.489390 2.932324 19 H 4.739273 5.035494 4.134217 2.704081 3.300604 20 H 5.198385 5.487568 4.658775 3.436370 3.920331 21 C 3.850792 4.638378 4.292523 2.931358 2.490363 22 H 4.137333 5.037408 4.739481 3.299532 2.706327 23 H 4.658074 5.488466 5.200181 3.919420 3.436785 6 7 8 9 10 6 H 0.000000 7 H 2.379491 0.000000 8 O 2.796547 4.294564 0.000000 9 O 4.298932 2.797986 4.470466 0.000000 10 C 3.424819 3.856310 3.507902 4.257383 0.000000 11 C 2.172526 3.299650 3.075741 4.582052 1.514605 12 C 3.297075 2.173502 4.587296 3.072896 2.389348 13 C 3.855897 3.424936 4.267884 3.498169 1.319511 14 H 4.219737 4.879102 3.686032 4.975577 1.070978 15 H 2.488167 4.182245 2.899837 5.439337 2.170787 16 H 4.179889 2.488237 5.445155 2.899027 3.312551 17 H 4.879127 4.218901 4.988401 3.673838 2.115687 18 C 2.735178 3.350884 4.525857 5.239338 2.481757 19 H 2.500513 3.439429 4.738710 5.734366 3.425663 20 H 3.712777 4.397476 5.195918 6.109083 2.750644 21 C 3.345556 2.740279 5.241426 4.525393 2.866969 22 H 3.433523 2.507611 5.734124 4.742876 3.848153 23 H 4.392186 3.717377 6.112619 5.193590 3.258809 11 12 13 14 15 11 C 0.000000 12 C 2.587626 0.000000 13 C 2.389279 1.514861 0.000000 14 H 2.261738 3.412400 2.115593 0.000000 15 H 1.079759 3.666566 3.312612 2.482271 0.000000 16 H 3.666552 1.079751 2.170811 4.258137 4.744806 17 H 3.412327 2.261975 1.070969 2.522864 4.258229 18 C 1.551978 2.539484 2.866835 3.309032 2.194094 19 H 2.170068 3.276027 3.847892 4.226287 2.524328 20 H 2.161131 3.265823 3.259057 3.322513 2.503869 21 C 2.539476 1.551909 2.481624 3.858639 3.496095 22 H 3.276295 2.170283 3.425811 4.871942 4.173580 23 H 3.265507 2.160721 2.749765 4.108509 4.154527 16 17 18 19 20 16 H 0.000000 17 H 2.482253 0.000000 18 C 3.496073 3.858480 0.000000 19 H 4.173407 4.871690 1.084091 0.000000 20 H 4.154680 4.108734 1.081578 1.750346 0.000000 21 C 2.194010 3.308876 1.561442 2.193160 2.188033 22 H 2.524600 4.226352 2.193186 2.327836 2.907906 23 H 2.503342 3.321535 2.187960 2.908207 2.316783 21 22 23 21 C 0.000000 22 H 1.084067 0.000000 23 H 1.081574 1.750339 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 -1.455415 1.151893 -0.192085 2 8 0 -2.168513 0.002768 0.091202 3 6 0 -1.460166 -1.149418 -0.191312 4 6 0 -0.119569 -0.768959 -0.791896 5 6 0 -0.117613 0.765648 -0.795544 6 1 0 -0.045370 -1.194152 -1.783851 7 1 0 -0.047209 1.185330 -1.790179 8 8 0 -1.891458 -2.233097 0.041864 9 8 0 -1.881378 2.237358 0.042248 10 6 0 0.900504 -0.655208 1.463340 11 6 0 1.037086 -1.294606 0.097124 12 6 0 1.042462 1.292996 0.087356 13 6 0 0.903694 0.664291 1.458588 14 1 0 0.812603 -1.253415 2.347318 15 1 0 1.003338 -2.372982 0.140089 16 1 0 1.013416 2.371781 0.122602 17 1 0 0.818491 1.269425 2.338092 18 6 0 2.357149 -0.786646 -0.541660 19 1 0 2.444150 -1.173774 -1.550530 20 1 0 3.193260 -1.163940 0.031383 21 6 0 2.360350 0.774782 -0.547503 22 1 0 2.449540 1.154040 -1.559141 23 1 0 3.197678 1.152825 0.023255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927635 0.9165918 0.6755581 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 836.2041357082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001305 -0.000022 -0.001062 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.721319797 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000067632 0.000019400 0.000034641 2 8 -0.000089934 -0.000023709 -0.000003103 3 6 0.000070724 0.000089222 0.000034524 4 6 -0.000025610 0.000243273 0.000121874 5 6 0.000028616 -0.000174750 -0.000043110 6 1 0.000070375 -0.000022857 -0.000067426 7 1 -0.000022048 -0.000003731 0.000042873 8 8 -0.000044661 -0.000107390 0.000001358 9 8 -0.000027941 0.000019915 -0.000029356 10 6 -0.000130578 0.000067451 -0.000105845 11 6 0.000198016 -0.000144478 0.000001382 12 6 0.000302901 0.000135988 0.000188262 13 6 -0.000179466 -0.000108733 -0.000193059 14 1 0.000011264 -0.000001377 -0.000006453 15 1 -0.000024243 -0.000003732 0.000000056 16 1 -0.000017611 0.000004633 -0.000012628 17 1 0.000006878 0.000008542 0.000001792 18 6 -0.000105952 -0.000119510 0.000002941 19 1 -0.000000910 -0.000003641 0.000040983 20 1 0.000022765 0.000012125 0.000002183 21 6 -0.000105010 0.000130864 -0.000023023 22 1 0.000000785 -0.000002353 0.000012596 23 1 -0.000005991 -0.000015152 -0.000001462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302901 RMS 0.000088715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266375 RMS 0.000035922 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= -1.82D-06 DEPred=-1.43D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 4.3850D+00 8.2626D-02 Trust test= 1.27D+00 RLast= 2.75D-02 DXMaxT set to 2.61D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00222 0.00755 0.00839 0.02060 0.02170 Eigenvalues --- 0.02265 0.02404 0.02986 0.03025 0.03607 Eigenvalues --- 0.03849 0.04084 0.04838 0.04875 0.05140 Eigenvalues --- 0.05187 0.05245 0.05383 0.05777 0.06219 Eigenvalues --- 0.06623 0.06912 0.07789 0.07920 0.08190 Eigenvalues --- 0.09307 0.09587 0.09910 0.10900 0.11251 Eigenvalues --- 0.13294 0.15982 0.16044 0.16467 0.19292 Eigenvalues --- 0.21952 0.22369 0.23278 0.24965 0.25644 Eigenvalues --- 0.26902 0.28115 0.31072 0.31817 0.33913 Eigenvalues --- 0.35319 0.35334 0.35355 0.35535 0.36633 Eigenvalues --- 0.36712 0.36888 0.36924 0.37182 0.37889 Eigenvalues --- 0.43220 0.44274 0.46037 0.52122 0.57083 Eigenvalues --- 0.66820 1.12883 1.14100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.27308878D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25192 -0.14315 -0.20280 0.08518 0.00885 Iteration 1 RMS(Cart)= 0.00148604 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61114 -0.00004 0.00001 -0.00010 -0.00008 2.61106 R2 2.86782 -0.00002 -0.00004 -0.00001 -0.00005 2.86777 R3 2.24757 -0.00003 0.00000 -0.00001 -0.00001 2.24757 R4 2.61104 -0.00002 -0.00002 -0.00005 -0.00007 2.61097 R5 2.86756 -0.00003 -0.00006 0.00014 0.00008 2.86764 R6 2.24770 -0.00012 -0.00003 -0.00002 -0.00005 2.24764 R7 2.90000 0.00009 -0.00030 0.00027 -0.00004 2.89996 R8 2.04429 -0.00002 0.00005 -0.00002 0.00003 2.04432 R9 2.93030 -0.00009 -0.00021 -0.00028 -0.00049 2.92981 R10 2.04439 -0.00001 -0.00002 -0.00002 -0.00004 2.04435 R11 2.92961 -0.00004 -0.00004 -0.00009 -0.00013 2.92948 R12 2.86219 -0.00018 0.00006 -0.00018 -0.00012 2.86207 R13 2.49351 0.00000 -0.00003 0.00005 0.00002 2.49353 R14 2.02386 0.00000 -0.00001 0.00002 0.00001 2.02386 R15 2.04045 0.00000 -0.00001 -0.00001 -0.00002 2.04043 R16 2.93281 0.00009 -0.00007 0.00026 0.00019 2.93301 R17 2.86267 -0.00027 0.00007 -0.00030 -0.00023 2.86244 R18 2.04043 -0.00001 0.00000 -0.00001 -0.00001 2.04042 R19 2.93268 0.00010 0.00001 0.00021 0.00022 2.93290 R20 2.02384 0.00000 0.00000 0.00001 0.00001 2.02384 R21 2.04864 -0.00002 -0.00001 -0.00003 -0.00004 2.04860 R22 2.04389 0.00000 -0.00001 0.00002 0.00001 2.04389 R23 2.95070 -0.00009 -0.00003 -0.00021 -0.00023 2.95046 R24 2.04859 -0.00001 -0.00001 -0.00001 -0.00002 2.04857 R25 2.04388 0.00001 0.00001 0.00001 0.00002 2.04390 A1 1.90160 -0.00002 -0.00015 0.00014 -0.00001 1.90159 A2 2.13384 0.00001 0.00008 -0.00009 -0.00001 2.13383 A3 2.24765 0.00000 0.00007 -0.00004 0.00003 2.24767 A4 1.96817 0.00005 0.00004 -0.00001 0.00003 1.96820 A5 1.90156 -0.00002 -0.00004 0.00003 -0.00001 1.90155 A6 2.13385 0.00001 0.00008 -0.00008 0.00000 2.13385 A7 2.24768 0.00001 -0.00004 0.00005 0.00001 2.24769 A8 1.82636 -0.00001 -0.00002 -0.00007 -0.00009 1.82627 A9 1.90177 -0.00002 -0.00018 -0.00018 -0.00036 1.90141 A10 1.92525 0.00003 -0.00017 0.00001 -0.00016 1.92510 A11 1.97227 0.00000 -0.00011 -0.00013 -0.00024 1.97203 A12 1.91707 -0.00003 0.00013 -0.00001 0.00013 1.91720 A13 1.91911 0.00003 0.00032 0.00034 0.00066 1.91977 A14 1.82600 -0.00001 0.00016 -0.00009 0.00007 1.82607 A15 1.90099 0.00001 -0.00001 0.00017 0.00017 1.90115 A16 1.92475 0.00001 -0.00010 0.00018 0.00008 1.92484 A17 1.97164 0.00001 0.00002 0.00019 0.00020 1.97185 A18 1.91746 -0.00002 0.00001 -0.00011 -0.00011 1.91735 A19 1.92084 0.00000 -0.00007 -0.00031 -0.00038 1.92046 A20 2.00279 0.00002 0.00000 -0.00006 -0.00006 2.00273 A21 2.11312 0.00000 -0.00005 0.00004 -0.00001 2.11311 A22 2.16727 -0.00001 0.00005 0.00002 0.00007 2.16734 A23 1.88261 -0.00002 -0.00026 -0.00022 -0.00047 1.88214 A24 1.91564 -0.00002 -0.00006 0.00012 0.00006 1.91570 A25 1.86244 0.00005 0.00019 0.00020 0.00039 1.86283 A26 1.96373 0.00002 -0.00004 -0.00001 -0.00005 1.96368 A27 1.88578 -0.00001 0.00002 0.00011 0.00012 1.88590 A28 1.94963 -0.00002 0.00014 -0.00018 -0.00004 1.94959 A29 1.88156 -0.00002 0.00016 0.00009 0.00026 1.88182 A30 1.91593 -0.00001 -0.00006 -0.00003 -0.00009 1.91584 A31 1.86387 0.00002 0.00004 -0.00031 -0.00026 1.86361 A32 1.96345 0.00001 0.00001 0.00015 0.00016 1.96361 A33 1.88546 0.00001 -0.00028 0.00031 0.00003 1.88549 A34 1.94961 -0.00001 0.00013 -0.00022 -0.00009 1.94952 A35 2.00259 0.00002 -0.00001 0.00004 0.00004 2.00263 A36 2.16745 -0.00002 0.00005 -0.00008 -0.00003 2.16743 A37 2.11314 0.00000 -0.00004 0.00003 -0.00001 2.11313 A38 1.91178 0.00001 0.00006 0.00001 0.00007 1.91185 A39 1.90211 -0.00001 0.00008 -0.00023 -0.00015 1.90196 A40 1.90771 -0.00001 0.00001 0.00001 0.00002 1.90774 A41 1.88226 -0.00001 -0.00003 -0.00003 -0.00006 1.88220 A42 1.93205 0.00001 -0.00003 0.00008 0.00005 1.93210 A43 1.92755 0.00000 -0.00010 0.00016 0.00006 1.92761 A44 1.90778 -0.00001 0.00000 -0.00006 -0.00006 1.90773 A45 1.91219 0.00002 0.00022 -0.00013 0.00009 1.91227 A46 1.90164 -0.00002 -0.00007 -0.00009 -0.00016 1.90148 A47 1.93211 0.00001 -0.00001 0.00011 0.00010 1.93221 A48 1.92745 0.00000 -0.00016 0.00022 0.00006 1.92751 A49 1.88228 -0.00001 0.00001 -0.00005 -0.00004 1.88225 D1 0.04582 0.00002 -0.00017 -0.00033 -0.00050 0.04532 D2 -3.08220 0.00000 0.00005 -0.00093 -0.00087 -3.08307 D3 -0.02847 -0.00001 0.00105 0.00080 0.00185 -0.02662 D4 2.08416 0.00000 0.00115 0.00106 0.00221 2.08637 D5 -2.08940 0.00001 0.00100 0.00090 0.00189 -2.08751 D6 3.09840 0.00001 0.00080 0.00145 0.00225 3.10065 D7 -1.07215 0.00002 0.00090 0.00171 0.00261 -1.06954 D8 1.03747 0.00003 0.00075 0.00154 0.00229 1.03977 D9 -0.04348 -0.00002 -0.00081 -0.00030 -0.00111 -0.04460 D10 3.08426 0.00000 -0.00067 0.00011 -0.00056 3.08370 D11 0.02262 0.00001 0.00141 0.00079 0.00219 0.02481 D12 -2.09135 0.00003 0.00164 0.00107 0.00271 -2.08864 D13 2.08354 -0.00001 0.00147 0.00075 0.00222 2.08576 D14 -3.10396 0.00000 0.00126 0.00034 0.00160 -3.10236 D15 1.06526 0.00001 0.00149 0.00062 0.00211 1.06737 D16 -1.04304 -0.00003 0.00132 0.00030 0.00162 -1.04141 D17 0.00343 -0.00001 -0.00143 -0.00093 -0.00237 0.00106 D18 -2.06175 -0.00001 -0.00153 -0.00118 -0.00272 -2.06447 D19 2.06932 0.00000 -0.00146 -0.00083 -0.00228 2.06704 D20 2.07011 -0.00004 -0.00172 -0.00126 -0.00298 2.06713 D21 0.00493 -0.00004 -0.00182 -0.00151 -0.00333 0.00160 D22 -2.14718 -0.00003 -0.00175 -0.00115 -0.00290 -2.15008 D23 -2.06306 -0.00002 -0.00129 -0.00091 -0.00220 -2.06526 D24 2.15494 -0.00002 -0.00139 -0.00116 -0.00255 2.15240 D25 0.00284 -0.00001 -0.00131 -0.00080 -0.00211 0.00072 D26 -1.05880 0.00002 0.00096 0.00076 0.00172 -1.05707 D27 1.08630 0.00001 0.00072 0.00068 0.00140 1.08770 D28 -3.08142 0.00001 0.00097 0.00064 0.00162 -3.07980 D29 0.94554 0.00001 0.00092 0.00068 0.00160 0.94714 D30 3.09064 0.00000 0.00068 0.00060 0.00128 3.09192 D31 -1.07708 0.00000 0.00093 0.00057 0.00149 -1.07559 D32 3.12649 0.00001 0.00109 0.00076 0.00185 3.12834 D33 -1.01160 0.00000 0.00085 0.00067 0.00153 -1.01007 D34 1.10387 0.00000 0.00110 0.00064 0.00174 1.10561 D35 1.05427 -0.00002 0.00107 0.00043 0.00150 1.05578 D36 -1.08999 -0.00001 0.00100 0.00021 0.00120 -1.08878 D37 3.07674 -0.00001 0.00085 0.00068 0.00153 3.07826 D38 -0.94957 0.00000 0.00093 0.00050 0.00143 -0.94814 D39 -3.09383 0.00000 0.00086 0.00028 0.00113 -3.09270 D40 1.07290 0.00001 0.00071 0.00075 0.00146 1.07435 D41 -3.13120 0.00000 0.00096 0.00056 0.00152 -3.12968 D42 1.00773 0.00000 0.00088 0.00034 0.00122 1.00894 D43 -1.10873 0.00001 0.00073 0.00081 0.00154 -1.10720 D44 -0.99906 -0.00004 0.00017 -0.00019 -0.00002 -0.99908 D45 -3.11446 -0.00001 0.00043 -0.00018 0.00026 -3.11421 D46 1.00821 0.00001 0.00026 -0.00001 0.00025 1.00847 D47 2.14530 -0.00003 0.00005 -0.00034 -0.00029 2.14501 D48 0.02990 -0.00001 0.00032 -0.00033 -0.00001 0.02988 D49 -2.13061 0.00001 0.00015 -0.00016 -0.00001 -2.13062 D50 0.00067 -0.00001 -0.00046 -0.00012 -0.00058 0.00009 D51 -3.13898 0.00000 0.00001 -0.00014 -0.00013 -3.13911 D52 3.13940 -0.00001 -0.00034 0.00004 -0.00030 3.13910 D53 -0.00025 0.00000 0.00013 0.00002 0.00015 -0.00010 D54 -1.05043 0.00000 0.00041 -0.00031 0.00010 -1.05034 D55 -3.10593 0.00000 0.00036 -0.00014 0.00021 -3.10571 D56 1.06918 0.00001 0.00042 -0.00020 0.00021 1.06939 D57 -3.07094 0.00000 0.00060 -0.00021 0.00039 -3.07055 D58 1.15676 0.00001 0.00055 -0.00004 0.00050 1.15726 D59 -0.95132 0.00002 0.00061 -0.00010 0.00051 -0.95082 D60 1.04326 0.00000 0.00054 -0.00015 0.00039 1.04365 D61 -1.01223 0.00000 0.00049 0.00002 0.00051 -1.01172 D62 -3.12032 0.00001 0.00055 -0.00004 0.00051 -3.11981 D63 0.99906 0.00003 0.00007 0.00007 0.00014 0.99920 D64 -2.14441 0.00002 -0.00039 0.00010 -0.00030 -2.14470 D65 3.11393 0.00001 0.00011 0.00019 0.00030 3.11423 D66 -0.02954 0.00000 -0.00035 0.00021 -0.00014 -0.02967 D67 -1.00919 0.00001 0.00008 0.00023 0.00030 -1.00889 D68 2.13053 0.00000 -0.00038 0.00025 -0.00013 2.13040 D69 -1.06838 -0.00001 0.00072 -0.00043 0.00029 -1.06809 D70 1.05161 0.00000 0.00085 -0.00042 0.00043 1.05204 D71 3.10709 0.00000 0.00095 -0.00060 0.00034 3.10743 D72 0.95148 -0.00002 0.00079 -0.00033 0.00046 0.95194 D73 3.07146 0.00000 0.00092 -0.00031 0.00061 3.07207 D74 -1.15624 -0.00001 0.00102 -0.00050 0.00052 -1.15572 D75 3.11987 -0.00001 0.00069 -0.00007 0.00062 3.12049 D76 -1.04333 0.00001 0.00082 -0.00005 0.00076 -1.04256 D77 1.01215 0.00000 0.00092 -0.00024 0.00068 1.01283 D78 -0.00003 0.00002 -0.00101 0.00027 -0.00074 -0.00077 D79 -2.10792 -0.00001 -0.00128 0.00041 -0.00088 -2.10879 D80 2.09189 0.00000 -0.00119 0.00026 -0.00093 2.09095 D81 2.10727 0.00003 -0.00095 0.00034 -0.00061 2.10666 D82 -0.00062 0.00001 -0.00122 0.00047 -0.00075 -0.00136 D83 -2.08400 0.00001 -0.00113 0.00032 -0.00081 -2.08481 D84 -2.09254 0.00003 -0.00106 0.00045 -0.00061 -2.09315 D85 2.08276 0.00001 -0.00133 0.00058 -0.00075 2.08201 D86 -0.00063 0.00001 -0.00124 0.00043 -0.00081 -0.00143 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007655 0.001800 NO RMS Displacement 0.001486 0.001200 NO Predicted change in Energy=-5.274126D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889105 -1.622976 -0.275969 2 8 0 1.546687 -0.441559 -0.560522 3 6 0 0.801737 0.676312 -0.237389 4 6 0 -0.553946 0.232396 0.280145 5 6 0 -0.496143 -1.300877 0.253483 6 1 0 -1.324740 0.637374 -0.361862 7 1 0 -1.234151 -1.739952 -0.404468 8 8 0 1.228071 1.780072 -0.358347 9 8 0 1.398036 -2.686460 -0.432713 10 6 0 0.327904 0.117278 2.592127 11 6 0 -0.762292 0.726075 1.734991 12 6 0 -0.665838 -1.859251 1.689656 13 6 0 0.377147 -1.201122 2.569136 14 1 0 0.991021 0.734252 3.163633 15 1 0 -0.752764 1.805511 1.759111 16 1 0 -0.575844 -2.935154 1.676192 17 1 0 1.085186 -1.786519 3.119565 18 6 0 -2.124215 0.153347 2.210489 19 1 0 -2.915894 0.518262 1.566057 20 1 0 -2.323599 0.506806 3.213051 21 6 0 -2.065762 -1.406648 2.183767 22 1 0 -2.829586 -1.807673 1.527312 23 1 0 -2.235443 -1.807970 3.173702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381712 0.000000 3 C 2.301270 1.381666 0.000000 4 C 2.415381 2.360847 1.517492 0.000000 5 C 1.517557 2.360972 2.415518 1.534594 0.000000 6 H 3.165070 3.073867 2.130473 1.081806 2.195914 7 H 2.130355 3.072986 3.164031 2.195799 1.081824 8 O 3.420880 2.253450 1.189402 2.445109 3.583224 9 O 1.189360 2.253444 3.420813 3.583032 2.445122 10 C 3.401383 3.425920 2.922875 2.477129 2.856479 11 C 3.505583 3.458921 2.517727 1.550388 2.524725 12 C 2.517411 3.459540 3.506616 2.524723 1.550216 13 C 2.921418 3.426298 3.403178 2.856814 2.476860 14 H 4.171064 3.944696 3.406778 3.309575 3.849984 15 H 4.311822 3.964530 2.770844 2.168308 3.461562 16 H 2.771069 3.965608 4.313028 3.461618 2.168252 17 H 3.405121 3.945243 4.173131 3.850335 3.309211 18 C 4.291608 4.637666 3.850558 2.489623 2.931767 19 H 4.738774 5.035695 4.134994 2.704456 3.299592 20 H 5.199106 5.488021 4.658540 3.436409 3.919995 21 C 3.850758 4.638136 4.292234 2.931864 2.490158 22 H 4.136980 5.037568 4.740344 3.300885 2.706370 23 H 4.658032 5.487807 5.199199 3.919591 3.436566 6 7 8 9 10 6 H 0.000000 7 H 2.379433 0.000000 8 O 2.796894 4.295956 0.000000 9 O 4.297255 2.797335 4.470383 0.000000 10 C 3.424584 3.856021 3.504352 4.260960 0.000000 11 C 2.172788 3.298671 3.074820 4.583814 1.514544 12 C 3.297880 2.173147 4.585398 3.073809 2.389277 13 C 3.855805 3.424754 4.264006 3.501362 1.319520 14 H 4.219152 4.878978 3.681613 4.980023 1.070981 15 H 2.488016 4.181282 2.899652 5.441308 2.170689 16 H 4.180606 2.488176 5.443052 2.899229 3.312558 17 H 4.878866 4.219040 4.983660 3.677832 2.115682 18 C 2.736865 3.348850 4.525813 5.239969 2.481902 19 H 2.502564 3.436678 4.740036 5.733700 3.425760 20 H 3.714131 4.395596 5.195234 6.110574 2.750954 21 C 3.347740 2.738910 5.240884 4.525680 2.866835 22 H 3.436829 2.506346 5.735173 4.742020 3.848248 23 H 4.394234 3.716250 6.111084 5.194241 3.258153 11 12 13 14 15 11 C 0.000000 12 C 2.587522 0.000000 13 C 2.389185 1.514740 0.000000 14 H 2.261679 3.412338 2.115642 0.000000 15 H 1.079747 3.666450 3.312504 2.482149 0.000000 16 H 3.666445 1.079745 2.170808 4.258179 4.744690 17 H 3.412235 2.261861 1.070972 2.522914 4.258119 18 C 1.552080 2.539425 2.867058 3.309174 2.194144 19 H 2.170190 3.275758 3.847929 4.226450 2.524561 20 H 2.161116 3.266057 3.259704 3.322782 2.503617 21 C 2.539477 1.552025 2.481643 3.858434 3.496035 22 H 3.276693 2.170443 3.425848 4.871957 4.173969 23 H 3.265188 2.160714 2.749435 4.107684 4.154113 16 17 18 19 20 16 H 0.000000 17 H 2.482279 0.000000 18 C 3.495964 3.858724 0.000000 19 H 4.173014 4.871759 1.084071 0.000000 20 H 4.154958 4.109488 1.081581 1.750296 0.000000 21 C 2.194042 3.308850 1.561318 2.193072 2.187970 22 H 2.524428 4.226246 2.193143 2.327857 2.907671 23 H 2.503468 3.321140 2.187901 2.908417 2.316788 21 22 23 21 C 0.000000 22 H 1.084058 0.000000 23 H 1.081583 1.750316 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 -1.456882 1.151083 -0.191750 2 8 0 -2.168454 0.000954 0.091089 3 6 0 -1.458487 -1.150187 -0.191444 4 6 0 -0.118844 -0.767813 -0.793047 5 6 0 -0.118113 0.766780 -0.794236 6 1 0 -0.046096 -1.191125 -1.785931 7 1 0 -0.046540 1.188307 -1.787984 8 8 0 -1.888134 -2.234452 0.041905 9 8 0 -1.884778 2.235930 0.041892 10 6 0 0.901365 -0.658485 1.461590 11 6 0 1.038893 -1.294056 0.093753 12 6 0 1.040571 1.293463 0.090765 13 6 0 0.902272 0.661033 1.460196 14 1 0 0.814363 -1.259155 2.343988 15 1 0 1.006765 -2.372577 0.133934 16 1 0 1.009951 2.372109 0.128643 17 1 0 0.816010 1.263757 2.341255 18 6 0 2.358237 -0.782503 -0.543898 19 1 0 2.445567 -1.166552 -1.553893 20 1 0 3.194875 -1.160543 0.027889 21 6 0 2.359519 0.778813 -0.545075 22 1 0 2.448852 1.161302 -1.555473 23 1 0 3.195990 1.156245 0.027362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2928574 0.9166282 0.6755757 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 836.2242526134 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000709 0.000032 -0.000547 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) = -605.721320491 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.000020647 0.000010338 -0.000037303 2 8 -0.000043983 -0.000020180 0.000020661 3 6 0.000032416 0.000056686 -0.000028393 4 6 -0.000011105 0.000227724 0.000021991 5 6 0.000047440 -0.000180907 -0.000058217 6 1 0.000033386 -0.000013806 -0.000029958 7 1 -0.000000503 0.000004435 0.000011770 8 8 -0.000029027 -0.000060884 0.000017046 9 8 -0.000007740 -0.000000954 0.000005030 10 6 -0.000115758 0.000048262 -0.000062572 11 6 0.000134294 -0.000101499 0.000056293 12 6 0.000200250 0.000113010 0.000174313 13 6 -0.000156688 -0.000092262 -0.000128772 14 1 0.000012785 -0.000010524 -0.000006913 15 1 -0.000024768 0.000003824 0.000004842 16 1 -0.000011366 -0.000004144 -0.000000250 17 1 0.000010968 0.000010281 -0.000001267 18 6 -0.000056033 -0.000062674 0.000006350 19 1 -0.000001055 0.000004588 0.000021789 20 1 0.000017500 0.000006073 0.000002265 21 6 -0.000048491 0.000072001 0.000015258 22 1 0.000009590 -0.000002877 -0.000001253 23 1 -0.000012761 -0.000006513 -0.000002710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227724 RMS 0.000066954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206562 RMS 0.000026543 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= -6.94D-07 DEPred=-5.27D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.32D-02 DXMaxT set to 2.61D+00 ITU= 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00228 0.00639 0.00825 0.02060 0.02172 Eigenvalues --- 0.02272 0.02423 0.02999 0.03041 0.03566 Eigenvalues --- 0.03852 0.04115 0.04864 0.04870 0.05005 Eigenvalues --- 0.05193 0.05255 0.05377 0.05753 0.06254 Eigenvalues --- 0.06607 0.06861 0.07789 0.07920 0.08109 Eigenvalues --- 0.09324 0.09592 0.09848 0.10900 0.11291 Eigenvalues --- 0.13445 0.15965 0.16073 0.16442 0.19325 Eigenvalues --- 0.22159 0.22543 0.23476 0.24944 0.25873 Eigenvalues --- 0.26732 0.28110 0.29811 0.31258 0.34279 Eigenvalues --- 0.35315 0.35334 0.35371 0.35558 0.36689 Eigenvalues --- 0.36812 0.36878 0.36949 0.37301 0.37883 Eigenvalues --- 0.43247 0.43600 0.46041 0.49351 0.52117 Eigenvalues --- 0.66629 1.12924 1.13587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.92467160D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66822 -0.53410 -0.42663 0.30208 -0.00958 Iteration 1 RMS(Cart)= 0.00067351 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61106 -0.00001 -0.00009 0.00000 -0.00009 2.61097 R2 2.86777 -0.00001 0.00006 -0.00012 -0.00006 2.86770 R3 2.24757 0.00000 0.00001 0.00001 0.00001 2.24758 R4 2.61097 0.00001 -0.00002 0.00002 0.00001 2.61098 R5 2.86764 -0.00002 0.00009 -0.00007 0.00002 2.86766 R6 2.24764 -0.00007 -0.00002 -0.00003 -0.00004 2.24760 R7 2.89996 0.00012 0.00016 0.00020 0.00037 2.90033 R8 2.04432 -0.00001 -0.00002 0.00004 0.00002 2.04434 R9 2.92981 0.00000 -0.00035 0.00032 -0.00003 2.92978 R10 2.04435 -0.00001 -0.00002 -0.00003 -0.00005 2.04430 R11 2.92948 0.00004 -0.00007 0.00037 0.00030 2.92978 R12 2.86207 -0.00013 -0.00030 -0.00010 -0.00040 2.86167 R13 2.49353 0.00000 -0.00011 0.00009 -0.00002 2.49351 R14 2.02386 0.00000 0.00000 0.00000 0.00000 2.02386 R15 2.04043 0.00000 -0.00001 0.00002 0.00001 2.04043 R16 2.93301 0.00004 0.00031 -0.00010 0.00021 2.93322 R17 2.86244 -0.00021 -0.00046 -0.00019 -0.00065 2.86180 R18 2.04042 0.00000 -0.00002 0.00003 0.00001 2.04043 R19 2.93290 0.00006 0.00030 -0.00002 0.00028 2.93318 R20 2.02384 0.00000 0.00001 0.00000 0.00001 2.02385 R21 2.04860 -0.00001 -0.00007 0.00004 -0.00003 2.04857 R22 2.04389 0.00000 0.00003 -0.00003 0.00000 2.04389 R23 2.95046 -0.00005 -0.00027 -0.00010 -0.00037 2.95010 R24 2.04857 0.00000 -0.00004 0.00004 -0.00001 2.04856 R25 2.04390 0.00000 0.00005 -0.00004 0.00001 2.04390 A1 1.90159 -0.00001 0.00000 -0.00006 -0.00006 1.90154 A2 2.13383 0.00002 0.00001 0.00005 0.00006 2.13390 A3 2.24767 0.00000 -0.00001 0.00001 -0.00001 2.24766 A4 1.96820 0.00004 0.00004 0.00011 0.00015 1.96835 A5 1.90155 -0.00001 0.00003 -0.00003 0.00000 1.90155 A6 2.13385 0.00001 -0.00004 0.00007 0.00003 2.13388 A7 2.24769 0.00000 0.00002 -0.00004 -0.00002 2.24767 A8 1.82627 -0.00001 -0.00010 -0.00004 -0.00014 1.82613 A9 1.90141 -0.00001 -0.00031 0.00008 -0.00023 1.90118 A10 1.92510 0.00003 0.00011 -0.00010 0.00000 1.92510 A11 1.97203 0.00001 -0.00018 0.00002 -0.00016 1.97187 A12 1.91720 -0.00003 -0.00001 -0.00006 -0.00007 1.91713 A13 1.91977 0.00002 0.00046 0.00010 0.00056 1.92033 A14 1.82607 0.00000 0.00001 0.00005 0.00006 1.82613 A15 1.90115 -0.00001 -0.00004 0.00010 0.00005 1.90121 A16 1.92484 0.00002 0.00021 0.00000 0.00020 1.92504 A17 1.97185 0.00001 0.00003 0.00001 0.00004 1.97189 A18 1.91735 -0.00003 -0.00010 -0.00011 -0.00021 1.91714 A19 1.92046 0.00001 -0.00009 -0.00003 -0.00012 1.92034 A20 2.00273 0.00002 0.00002 -0.00003 -0.00001 2.00272 A21 2.11311 0.00000 0.00003 0.00008 0.00011 2.11322 A22 2.16734 -0.00002 -0.00004 -0.00005 -0.00010 2.16724 A23 1.88214 0.00000 -0.00016 0.00002 -0.00014 1.88199 A24 1.91570 -0.00002 -0.00001 0.00005 0.00004 1.91574 A25 1.86283 0.00004 0.00041 -0.00002 0.00039 1.86322 A26 1.96368 0.00002 0.00010 -0.00002 0.00008 1.96377 A27 1.88590 -0.00002 -0.00013 0.00005 -0.00008 1.88582 A28 1.94959 -0.00001 -0.00019 -0.00007 -0.00027 1.94932 A29 1.88182 0.00000 0.00009 0.00010 0.00019 1.88201 A30 1.91584 -0.00002 -0.00014 0.00003 -0.00012 1.91572 A31 1.86361 0.00002 -0.00013 -0.00016 -0.00030 1.86331 A32 1.96361 0.00001 0.00018 -0.00001 0.00018 1.96379 A33 1.88549 -0.00001 0.00008 0.00013 0.00022 1.88571 A34 1.94952 0.00000 -0.00009 -0.00009 -0.00018 1.94934 A35 2.00263 0.00002 0.00004 0.00003 0.00007 2.00269 A36 2.16743 -0.00002 -0.00009 -0.00007 -0.00016 2.16726 A37 2.11313 0.00000 0.00005 0.00004 0.00010 2.11323 A38 1.91185 0.00000 0.00006 0.00012 0.00018 1.91203 A39 1.90196 0.00000 -0.00029 -0.00009 -0.00038 1.90158 A40 1.90774 -0.00001 -0.00007 0.00006 -0.00001 1.90773 A41 1.88220 0.00000 -0.00002 0.00000 -0.00002 1.88218 A42 1.93210 0.00002 0.00019 0.00000 0.00018 1.93229 A43 1.92761 0.00000 0.00013 -0.00009 0.00003 1.92764 A44 1.90773 0.00000 -0.00002 -0.00002 -0.00003 1.90770 A45 1.91227 0.00000 -0.00019 0.00005 -0.00014 1.91214 A46 1.90148 0.00000 -0.00005 0.00008 0.00004 1.90152 A47 1.93221 0.00001 0.00016 -0.00007 0.00008 1.93230 A48 1.92751 -0.00001 0.00015 -0.00002 0.00012 1.92763 A49 1.88225 0.00000 -0.00005 -0.00002 -0.00007 1.88217 D1 0.04532 0.00000 0.00008 -0.00059 -0.00051 0.04481 D2 -3.08307 0.00001 0.00005 -0.00040 -0.00035 -3.08343 D3 -0.02662 0.00000 0.00048 0.00057 0.00105 -0.02557 D4 2.08637 0.00000 0.00050 0.00066 0.00116 2.08753 D5 -2.08751 0.00002 0.00049 0.00068 0.00117 -2.08634 D6 3.10065 -0.00001 0.00051 0.00038 0.00088 3.10154 D7 -1.06954 0.00000 0.00053 0.00046 0.00099 -1.06855 D8 1.03977 0.00002 0.00052 0.00048 0.00100 1.04076 D9 -0.04460 -0.00001 -0.00062 0.00034 -0.00028 -0.04488 D10 3.08370 -0.00001 -0.00039 0.00016 -0.00023 3.08347 D11 0.02481 0.00000 0.00088 0.00004 0.00092 0.02573 D12 -2.08864 0.00001 0.00130 0.00000 0.00130 -2.08734 D13 2.08576 -0.00002 0.00086 -0.00010 0.00076 2.08652 D14 -3.10236 0.00001 0.00062 0.00024 0.00086 -3.10150 D15 1.06737 0.00001 0.00105 0.00020 0.00125 1.06862 D16 -1.04141 -0.00002 0.00061 0.00010 0.00071 -1.04071 D17 0.00106 0.00000 -0.00079 -0.00036 -0.00115 -0.00009 D18 -2.06447 0.00000 -0.00077 -0.00051 -0.00127 -2.06575 D19 2.06704 0.00001 -0.00060 -0.00039 -0.00099 2.06605 D20 2.06713 -0.00002 -0.00132 -0.00028 -0.00160 2.06552 D21 0.00160 -0.00002 -0.00129 -0.00043 -0.00173 -0.00013 D22 -2.15008 -0.00001 -0.00113 -0.00031 -0.00144 -2.15152 D23 -2.06526 -0.00002 -0.00086 -0.00019 -0.00105 -2.06631 D24 2.15240 -0.00001 -0.00083 -0.00034 -0.00117 2.15123 D25 0.00072 -0.00001 -0.00067 -0.00021 -0.00088 -0.00016 D26 -1.05707 0.00001 0.00056 0.00031 0.00087 -1.05621 D27 1.08770 0.00002 0.00058 0.00032 0.00090 1.08860 D28 -3.07980 0.00001 0.00059 0.00025 0.00084 -3.07897 D29 0.94714 -0.00001 0.00050 0.00017 0.00066 0.94780 D30 3.09192 0.00000 0.00052 0.00018 0.00070 3.09261 D31 -1.07559 0.00000 0.00053 0.00011 0.00063 -1.07496 D32 3.12834 -0.00001 0.00058 0.00022 0.00079 3.12913 D33 -1.01007 0.00000 0.00060 0.00023 0.00083 -1.00924 D34 1.10561 0.00000 0.00061 0.00016 0.00077 1.10637 D35 1.05578 -0.00001 0.00051 0.00013 0.00065 1.05642 D36 -1.08878 -0.00001 0.00032 0.00006 0.00038 -1.08840 D37 3.07826 -0.00001 0.00059 0.00025 0.00084 3.07911 D38 -0.94814 0.00000 0.00045 0.00014 0.00058 -0.94755 D39 -3.09270 0.00000 0.00025 0.00006 0.00031 -3.09238 D40 1.07435 0.00000 0.00052 0.00026 0.00078 1.07513 D41 -3.12968 0.00001 0.00054 0.00023 0.00077 -3.12892 D42 1.00894 0.00000 0.00034 0.00016 0.00050 1.00944 D43 -1.10720 0.00000 0.00061 0.00035 0.00096 -1.10623 D44 -0.99908 -0.00003 -0.00012 -0.00006 -0.00018 -0.99926 D45 -3.11421 -0.00001 -0.00007 -0.00012 -0.00019 -3.11439 D46 1.00847 0.00001 0.00020 -0.00005 0.00016 1.00863 D47 2.14501 -0.00002 -0.00025 -0.00028 -0.00052 2.14449 D48 0.02988 -0.00001 -0.00019 -0.00033 -0.00053 0.02936 D49 -2.13062 0.00001 0.00008 -0.00026 -0.00018 -2.13081 D50 0.00009 0.00000 -0.00012 -0.00005 -0.00017 -0.00008 D51 -3.13911 0.00000 -0.00001 -0.00023 -0.00024 -3.13935 D52 3.13910 0.00000 0.00001 0.00018 0.00019 3.13928 D53 -0.00010 0.00000 0.00012 -0.00001 0.00012 0.00001 D54 -1.05034 0.00000 -0.00054 -0.00009 -0.00063 -1.05097 D55 -3.10571 0.00001 -0.00038 -0.00011 -0.00049 -3.10620 D56 1.06939 0.00002 -0.00032 0.00002 -0.00029 1.06910 D57 -3.07055 0.00000 -0.00050 -0.00012 -0.00062 -3.07117 D58 1.15726 0.00000 -0.00034 -0.00014 -0.00048 1.15678 D59 -0.95082 0.00001 -0.00027 -0.00001 -0.00028 -0.95110 D60 1.04365 0.00000 -0.00041 -0.00008 -0.00049 1.04316 D61 -1.01172 0.00000 -0.00025 -0.00010 -0.00035 -1.01207 D62 -3.11981 0.00002 -0.00018 0.00003 -0.00015 -3.11996 D63 0.99920 0.00002 0.00003 0.00007 0.00010 0.99930 D64 -2.14470 0.00002 -0.00007 0.00025 0.00017 -2.14453 D65 3.11423 0.00001 0.00003 0.00017 0.00020 3.11443 D66 -0.02967 0.00000 -0.00008 0.00035 0.00027 -0.02940 D67 -1.00889 0.00000 0.00010 0.00014 0.00024 -1.00864 D68 2.13040 0.00000 -0.00001 0.00032 0.00031 2.13071 D69 -1.06809 -0.00002 -0.00034 -0.00026 -0.00059 -1.06868 D70 1.05204 0.00000 -0.00027 -0.00032 -0.00060 1.05144 D71 3.10743 -0.00001 -0.00047 -0.00027 -0.00074 3.10669 D72 0.95194 -0.00001 -0.00026 -0.00016 -0.00041 0.95153 D73 3.07207 0.00000 -0.00019 -0.00022 -0.00042 3.07165 D74 -1.15572 0.00000 -0.00039 -0.00017 -0.00056 -1.15629 D75 3.12049 -0.00001 -0.00003 -0.00013 -0.00016 3.12033 D76 -1.04256 0.00000 0.00004 -0.00020 -0.00016 -1.04273 D77 1.01283 0.00000 -0.00016 -0.00015 -0.00031 1.01252 D78 -0.00077 0.00001 0.00035 0.00011 0.00046 -0.00031 D79 -2.10879 0.00000 0.00050 0.00010 0.00060 -2.10819 D80 2.09095 0.00000 0.00037 0.00019 0.00056 2.09151 D81 2.10666 0.00002 0.00051 0.00029 0.00080 2.10746 D82 -0.00136 0.00001 0.00065 0.00028 0.00094 -0.00042 D83 -2.08481 0.00001 0.00053 0.00037 0.00090 -2.08391 D84 -2.09315 0.00002 0.00068 0.00024 0.00092 -2.09224 D85 2.08201 0.00001 0.00083 0.00023 0.00106 2.08307 D86 -0.00143 0.00001 0.00070 0.00032 0.00102 -0.00041 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003387 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-2.460533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888648 -1.623373 -0.276767 2 8 0 1.546736 -0.442088 -0.560461 3 6 0 0.802391 0.676004 -0.236685 4 6 0 -0.553732 0.232532 0.280105 5 6 0 -0.496189 -1.300947 0.253466 6 1 0 -1.323850 0.637512 -0.362731 7 1 0 -1.234702 -1.739959 -0.403919 8 8 0 1.229400 1.779582 -0.356696 9 8 0 1.396950 -2.687019 -0.434505 10 6 0 0.327529 0.117835 2.591998 11 6 0 -0.762656 0.726143 1.734874 12 6 0 -0.665419 -1.858996 1.689989 13 6 0 0.377181 -1.200539 2.569091 14 1 0 0.990666 0.734978 3.163298 15 1 0 -0.753660 1.805586 1.759010 16 1 0 -0.575307 -2.934897 1.676673 17 1 0 1.085576 -1.785529 3.119503 18 6 0 -2.124484 0.153076 2.210606 19 1 0 -2.916509 0.518038 1.566655 20 1 0 -2.323313 0.506481 3.213297 21 6 0 -2.065723 -1.406712 2.183782 22 1 0 -2.829157 -1.807913 1.526989 23 1 0 -2.235699 -1.808271 3.173575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381664 0.000000 3 C 2.301343 1.381669 0.000000 4 C 2.415564 2.360853 1.517501 0.000000 5 C 1.517524 2.360859 2.415552 1.534789 0.000000 6 H 3.164513 3.073255 2.130322 1.081818 2.195984 7 H 2.130347 3.073332 3.164584 2.195981 1.081798 8 O 3.420907 2.253450 1.189379 2.445085 3.583240 9 O 1.189368 2.253446 3.420900 3.583240 2.445093 10 C 3.402422 3.426073 2.922070 2.476817 2.856604 11 C 3.506241 3.459279 2.517723 1.550371 2.524810 12 C 2.517693 3.459159 3.506104 2.524824 1.550374 13 C 2.922207 3.425960 3.402146 2.856527 2.476889 14 H 4.172083 3.944753 3.405703 3.309141 3.850045 15 H 4.312693 3.965325 2.771290 2.168324 3.461719 16 H 2.771135 3.965089 4.312493 3.461715 2.168310 17 H 3.405837 3.944570 4.171731 3.849945 3.309225 18 C 4.292058 4.637983 3.850881 2.490062 2.931881 19 H 4.739521 5.036568 4.136086 2.705446 3.300169 20 H 5.199377 5.488015 4.658448 3.436579 3.919921 21 C 3.850916 4.638019 4.292137 2.932102 2.490129 22 H 4.136383 5.036999 4.740098 3.300862 2.705848 23 H 4.658389 5.487831 5.199181 3.919956 3.436613 6 7 8 9 10 6 H 0.000000 7 H 2.379499 0.000000 8 O 2.797042 4.296650 0.000000 9 O 4.296559 2.797044 4.470420 0.000000 10 C 3.424550 3.855837 3.502794 4.262698 0.000000 11 C 2.173187 3.298320 3.074522 4.584733 1.514332 12 C 3.298446 2.173178 4.584595 3.074487 2.389022 13 C 3.855842 3.424606 4.262350 3.503019 1.319508 14 H 4.218929 4.878792 3.679477 4.981899 1.070981 15 H 2.488232 4.180975 2.899899 5.442438 2.170562 16 H 4.181099 2.488280 5.442230 2.899709 3.312417 17 H 4.878772 4.219036 4.981432 3.679757 2.115583 18 C 2.738204 3.348288 4.526047 5.240540 2.481747 19 H 2.504669 3.436595 4.741237 5.734367 3.425678 20 H 3.715383 4.394976 5.194940 6.111077 2.750277 21 C 3.348725 2.738219 5.240642 4.526005 2.866799 22 H 3.437600 2.505056 5.735004 4.741337 3.848041 23 H 4.395314 3.715524 6.110844 5.194861 3.258567 11 12 13 14 15 11 C 0.000000 12 C 2.587356 0.000000 13 C 2.388985 1.514398 0.000000 14 H 2.261551 3.412031 2.115578 0.000000 15 H 1.079751 3.666294 3.312374 2.482116 0.000000 16 H 3.666292 1.079750 2.170632 4.257970 4.744551 17 H 3.411987 2.261612 1.070976 2.522674 4.257915 18 C 1.552193 2.539359 2.866899 3.309137 2.194057 19 H 2.170412 3.276111 3.847958 4.226387 2.524420 20 H 2.160934 3.265664 3.259078 3.322223 2.503285 21 C 2.539403 1.552174 2.481683 3.858471 3.495826 22 H 3.276443 2.170470 3.425710 4.871843 4.173596 23 H 3.265420 2.160874 2.749888 4.108242 4.154202 16 17 18 19 20 16 H 0.000000 17 H 2.482204 0.000000 18 C 3.495799 3.858596 0.000000 19 H 4.173258 4.871800 1.084054 0.000000 20 H 4.154494 4.108848 1.081581 1.750270 0.000000 21 C 2.194048 3.309042 1.561125 2.193021 2.187821 22 H 2.524349 4.226315 2.193029 2.327928 2.907909 23 H 2.503378 3.321793 2.187821 2.908162 2.316750 21 22 23 21 C 0.000000 22 H 1.084054 0.000000 23 H 1.081587 1.750268 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 -1.457793 1.150679 -0.191620 2 8 0 -2.168417 -0.000006 0.091108 3 6 0 -1.457728 -1.150665 -0.191583 4 6 0 -0.118538 -0.767373 -0.793636 5 6 0 -0.118528 0.767416 -0.793584 6 1 0 -0.046577 -1.189691 -1.787014 7 1 0 -0.046435 1.189808 -1.786899 8 8 0 -1.886520 -2.235213 0.041903 9 8 0 -1.886605 2.235207 0.041863 10 6 0 0.901895 -0.659945 1.460649 11 6 0 1.039855 -1.293684 0.092239 12 6 0 1.039726 1.293672 0.092508 13 6 0 0.901772 0.659562 1.460819 14 1 0 0.815071 -1.261644 2.342363 15 1 0 1.008765 -2.372288 0.131063 16 1 0 1.008474 2.372263 0.131566 17 1 0 0.814848 1.261030 2.342676 18 6 0 2.359014 -0.780409 -0.544684 19 1 0 2.447180 -1.163543 -1.554936 20 1 0 3.195571 -1.158395 0.027255 21 6 0 2.359054 0.780716 -0.544276 22 1 0 2.447668 1.164386 -1.554284 23 1 0 3.195401 1.158355 0.028214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929076 0.9165840 0.6755411 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 836.2229720384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\endo_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000003 -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) = -605.721320850 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000003219 0.000009551 0.000016325 2 8 0.000002477 0.000001874 -0.000009339 3 6 0.000013539 0.000012387 -0.000001383 4 6 -0.000008729 0.000098918 -0.000005476 5 6 0.000017469 -0.000096737 -0.000004884 6 1 0.000004620 -0.000006478 0.000013208 7 1 -0.000004089 0.000000388 0.000005783 8 8 -0.000008601 -0.000029547 0.000004413 9 8 -0.000002442 0.000009304 -0.000002899 10 6 -0.000022969 0.000033623 -0.000013058 11 6 0.000011664 -0.000017902 0.000002137 12 6 0.000035497 0.000030669 0.000020505 13 6 -0.000043923 -0.000050133 -0.000034172 14 1 0.000002668 -0.000003554 -0.000001657 15 1 -0.000005554 0.000002875 -0.000000167 16 1 -0.000002652 -0.000003761 0.000003038 17 1 0.000003977 0.000001526 -0.000000842 18 6 0.000001163 0.000012465 0.000002551 19 1 0.000004165 0.000003215 0.000001568 20 1 -0.000000814 0.000003200 0.000004017 21 6 -0.000000873 -0.000008422 0.000004647 22 1 0.000008962 -0.000002481 -0.000004114 23 1 -0.000002335 -0.000000979 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098918 RMS 0.000021800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062087 RMS 0.000008863 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= -3.59D-07 DEPred=-2.46D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.14D-03 DXMaxT set to 2.61D+00 ITU= 0 0 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00234 0.00565 0.00821 0.02060 0.02183 Eigenvalues --- 0.02270 0.02396 0.03003 0.03055 0.03557 Eigenvalues --- 0.03888 0.04119 0.04795 0.04868 0.04991 Eigenvalues --- 0.05188 0.05250 0.05376 0.05741 0.06291 Eigenvalues --- 0.06584 0.06824 0.07786 0.07917 0.08014 Eigenvalues --- 0.09332 0.09638 0.10027 0.10903 0.11294 Eigenvalues --- 0.13472 0.15855 0.16041 0.16438 0.19337 Eigenvalues --- 0.21987 0.22744 0.23116 0.24964 0.26035 Eigenvalues --- 0.27120 0.28120 0.29078 0.31479 0.33894 Eigenvalues --- 0.35304 0.35332 0.35391 0.35478 0.36191 Eigenvalues --- 0.36693 0.36863 0.36914 0.36956 0.37901 Eigenvalues --- 0.42316 0.43446 0.45574 0.46054 0.52156 Eigenvalues --- 0.65038 1.12654 1.13170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.14487575D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07236 0.03794 -0.17801 0.02638 0.04133 Iteration 1 RMS(Cart)= 0.00014616 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61097 0.00000 -0.00003 0.00000 -0.00003 2.61094 R2 2.86770 -0.00001 0.00000 -0.00003 -0.00003 2.86768 R3 2.24758 -0.00001 0.00000 0.00000 -0.00001 2.24757 R4 2.61098 0.00000 0.00000 -0.00001 -0.00002 2.61096 R5 2.86766 0.00000 0.00000 0.00001 0.00001 2.86767 R6 2.24760 -0.00003 -0.00002 -0.00002 -0.00003 2.24757 R7 2.90033 0.00006 0.00010 0.00012 0.00022 2.90055 R8 2.04434 -0.00001 -0.00001 -0.00002 -0.00003 2.04431 R9 2.92978 -0.00001 -0.00004 -0.00002 -0.00007 2.92971 R10 2.04430 0.00000 0.00000 -0.00001 -0.00001 2.04430 R11 2.92978 -0.00001 -0.00001 -0.00003 -0.00005 2.92974 R12 2.86167 -0.00003 -0.00011 0.00002 -0.00009 2.86158 R13 2.49351 0.00003 0.00001 0.00003 0.00004 2.49354 R14 2.02386 0.00000 0.00000 -0.00001 0.00000 2.02386 R15 2.04043 0.00000 0.00000 0.00001 0.00001 2.04045 R16 2.93322 0.00000 0.00007 -0.00005 0.00002 2.93324 R17 2.86180 -0.00005 -0.00014 -0.00003 -0.00017 2.86162 R18 2.04043 0.00000 0.00000 0.00001 0.00001 2.04044 R19 2.93318 0.00000 0.00006 -0.00002 0.00005 2.93323 R20 2.02385 0.00000 0.00000 0.00000 0.00000 2.02385 R21 2.04857 0.00000 -0.00001 0.00000 -0.00001 2.04855 R22 2.04389 0.00000 0.00000 0.00001 0.00001 2.04390 R23 2.95010 0.00002 -0.00008 0.00008 0.00000 2.95010 R24 2.04856 0.00000 0.00000 0.00000 -0.00001 2.04856 R25 2.04390 0.00000 0.00000 0.00000 0.00000 2.04391 A1 1.90154 0.00001 0.00001 0.00002 0.00004 1.90157 A2 2.13390 -0.00001 0.00000 -0.00002 -0.00002 2.13387 A3 2.24766 0.00000 -0.00001 0.00000 -0.00001 2.24765 A4 1.96835 0.00000 0.00002 -0.00001 0.00001 1.96836 A5 1.90155 0.00001 0.00000 0.00003 0.00004 1.90158 A6 2.13388 -0.00001 -0.00001 -0.00002 -0.00003 2.13385 A7 2.24767 0.00000 0.00001 -0.00002 -0.00001 2.24766 A8 1.82613 -0.00001 -0.00001 -0.00004 -0.00006 1.82608 A9 1.90118 0.00000 -0.00002 0.00006 0.00004 1.90122 A10 1.92510 0.00001 0.00003 0.00000 0.00003 1.92513 A11 1.97187 0.00001 -0.00001 0.00000 -0.00001 1.97186 A12 1.91713 -0.00001 -0.00004 0.00001 -0.00002 1.91710 A13 1.92033 0.00000 0.00005 -0.00003 0.00002 1.92035 A14 1.82613 -0.00001 -0.00003 0.00000 -0.00003 1.82610 A15 1.90121 0.00000 0.00000 0.00005 0.00005 1.90125 A16 1.92504 0.00001 0.00003 0.00004 0.00008 1.92512 A17 1.97189 0.00000 -0.00001 -0.00001 -0.00002 1.97187 A18 1.91714 0.00000 -0.00002 -0.00002 -0.00004 1.91710 A19 1.92034 0.00000 0.00002 -0.00005 -0.00003 1.92030 A20 2.00272 0.00000 0.00000 0.00002 0.00001 2.00273 A21 2.11322 0.00000 0.00003 0.00000 0.00003 2.11325 A22 2.16724 -0.00001 -0.00002 -0.00002 -0.00004 2.16720 A23 1.88199 0.00000 0.00002 -0.00003 -0.00001 1.88198 A24 1.91574 0.00000 0.00001 0.00002 0.00002 1.91576 A25 1.86322 0.00001 0.00006 0.00002 0.00008 1.86330 A26 1.96377 0.00001 0.00003 0.00002 0.00005 1.96381 A27 1.88582 -0.00001 -0.00003 -0.00001 -0.00005 1.88577 A28 1.94932 0.00000 -0.00007 -0.00001 -0.00008 1.94924 A29 1.88201 0.00000 -0.00003 0.00001 -0.00002 1.88199 A30 1.91572 0.00000 -0.00002 0.00003 0.00002 1.91574 A31 1.86331 0.00000 -0.00005 0.00001 -0.00004 1.86327 A32 1.96379 0.00000 0.00004 -0.00001 0.00002 1.96381 A33 1.88571 0.00000 0.00010 -0.00003 0.00007 1.88577 A34 1.94934 0.00000 -0.00005 0.00000 -0.00005 1.94928 A35 2.00269 0.00001 0.00001 0.00001 0.00002 2.00271 A36 2.16726 -0.00001 -0.00004 0.00000 -0.00004 2.16722 A37 2.11323 0.00000 0.00003 0.00000 0.00002 2.11325 A38 1.91203 0.00000 0.00004 -0.00005 -0.00001 1.91202 A39 1.90158 0.00000 -0.00010 0.00005 -0.00005 1.90153 A40 1.90773 0.00000 -0.00001 -0.00001 -0.00002 1.90770 A41 1.88218 0.00000 0.00000 -0.00001 0.00000 1.88218 A42 1.93229 0.00001 0.00005 0.00000 0.00005 1.93234 A43 1.92764 0.00000 0.00002 0.00001 0.00003 1.92767 A44 1.90770 0.00000 -0.00001 0.00003 0.00002 1.90771 A45 1.91214 -0.00001 -0.00006 -0.00007 -0.00013 1.91201 A46 1.90152 0.00000 0.00001 0.00004 0.00004 1.90156 A47 1.93230 0.00000 0.00003 0.00000 0.00003 1.93233 A48 1.92763 0.00000 0.00005 -0.00001 0.00004 1.92767 A49 1.88217 0.00000 -0.00002 0.00002 0.00000 1.88217 D1 0.04481 0.00000 0.00012 0.00001 0.00013 0.04494 D2 -3.08343 0.00000 0.00003 -0.00001 0.00002 -3.08340 D3 -0.02557 0.00000 -0.00018 0.00006 -0.00012 -0.02569 D4 2.08753 0.00000 -0.00020 0.00007 -0.00013 2.08740 D5 -2.08634 0.00000 -0.00015 0.00006 -0.00009 -2.08643 D6 3.10154 0.00000 -0.00008 0.00007 0.00000 3.10153 D7 -1.06855 0.00000 -0.00010 0.00009 -0.00002 -1.06857 D8 1.04076 0.00001 -0.00005 0.00008 0.00002 1.04079 D9 -0.04488 0.00000 -0.00001 -0.00007 -0.00008 -0.04496 D10 3.08347 0.00000 0.00004 -0.00011 -0.00007 3.08340 D11 0.02573 0.00000 -0.00010 0.00010 0.00000 0.02573 D12 -2.08734 0.00000 -0.00007 0.00009 0.00002 -2.08732 D13 2.08652 0.00000 -0.00014 0.00010 -0.00005 2.08647 D14 -3.10150 0.00000 -0.00016 0.00015 -0.00001 -3.10150 D15 1.06862 0.00000 -0.00013 0.00014 0.00001 1.06863 D16 -1.04071 0.00000 -0.00020 0.00014 -0.00005 -1.04076 D17 -0.00009 0.00000 0.00016 -0.00009 0.00007 -0.00003 D18 -2.06575 0.00000 0.00018 -0.00014 0.00004 -2.06570 D19 2.06605 0.00000 0.00018 -0.00006 0.00012 2.06617 D20 2.06552 0.00000 0.00012 -0.00005 0.00008 2.06560 D21 -0.00013 0.00000 0.00015 -0.00010 0.00005 -0.00008 D22 -2.15152 0.00000 0.00014 -0.00001 0.00013 -2.15139 D23 -2.06631 -0.00001 0.00015 -0.00008 0.00008 -2.06623 D24 2.15123 -0.00001 0.00018 -0.00013 0.00005 2.15128 D25 -0.00016 0.00000 0.00017 -0.00004 0.00013 -0.00003 D26 -1.05621 0.00000 -0.00008 0.00005 -0.00002 -1.05623 D27 1.08860 0.00001 -0.00002 0.00006 0.00004 1.08864 D28 -3.07897 0.00001 -0.00008 0.00007 -0.00001 -3.07897 D29 0.94780 -0.00001 -0.00010 0.00001 -0.00009 0.94771 D30 3.09261 0.00000 -0.00004 0.00002 -0.00003 3.09259 D31 -1.07496 0.00000 -0.00010 0.00003 -0.00007 -1.07503 D32 3.12913 -0.00001 -0.00010 0.00000 -0.00010 3.12903 D33 -1.00924 0.00000 -0.00005 0.00001 -0.00004 -1.00928 D34 1.10637 0.00000 -0.00010 0.00002 -0.00009 1.10629 D35 1.05642 -0.00001 -0.00016 0.00003 -0.00013 1.05630 D36 -1.08840 -0.00001 -0.00017 0.00002 -0.00015 -1.08855 D37 3.07911 -0.00001 -0.00008 0.00000 -0.00007 3.07903 D38 -0.94755 0.00000 -0.00013 0.00002 -0.00011 -0.94766 D39 -3.09238 0.00000 -0.00015 0.00002 -0.00013 -3.09252 D40 1.07513 0.00000 -0.00005 -0.00001 -0.00006 1.07507 D41 -3.12892 0.00000 -0.00012 0.00008 -0.00004 -3.12896 D42 1.00944 0.00000 -0.00014 0.00007 -0.00006 1.00937 D43 -1.10623 0.00000 -0.00004 0.00005 0.00001 -1.10622 D44 -0.99926 0.00000 -0.00008 0.00001 -0.00007 -0.99933 D45 -3.11439 0.00000 -0.00012 0.00000 -0.00012 -3.11451 D46 1.00863 0.00000 -0.00002 0.00001 -0.00001 1.00862 D47 2.14449 0.00000 -0.00007 -0.00004 -0.00011 2.14437 D48 0.02936 0.00000 -0.00011 -0.00005 -0.00016 0.02920 D49 -2.13081 0.00000 -0.00001 -0.00004 -0.00005 -2.13086 D50 -0.00008 0.00000 0.00009 -0.00001 0.00008 0.00000 D51 -3.13935 0.00000 0.00001 -0.00004 -0.00003 -3.13938 D52 3.13928 0.00000 0.00008 0.00004 0.00012 3.13941 D53 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 D54 -1.05097 0.00000 -0.00027 0.00004 -0.00023 -1.05120 D55 -3.10620 0.00000 -0.00023 0.00004 -0.00019 -3.10639 D56 1.06910 0.00000 -0.00020 0.00001 -0.00019 1.06891 D57 -3.07117 0.00000 -0.00031 0.00007 -0.00024 -3.07141 D58 1.15678 0.00000 -0.00027 0.00008 -0.00020 1.15658 D59 -0.95110 0.00001 -0.00023 0.00004 -0.00020 -0.95130 D60 1.04316 0.00000 -0.00027 0.00006 -0.00021 1.04296 D61 -1.01207 0.00000 -0.00024 0.00007 -0.00017 -1.01224 D62 -3.11996 0.00000 -0.00020 0.00003 -0.00017 -3.12012 D63 0.99930 0.00000 0.00000 0.00001 0.00001 0.99931 D64 -2.14453 0.00000 0.00007 0.00004 0.00011 -2.14442 D65 3.11443 0.00000 -0.00002 0.00005 0.00003 3.11446 D66 -0.02940 0.00000 0.00006 0.00008 0.00013 -0.02927 D67 -1.00864 0.00000 0.00001 0.00001 0.00003 -1.00862 D68 2.13071 0.00000 0.00009 0.00004 0.00013 2.13084 D69 -1.06868 0.00000 -0.00027 0.00003 -0.00024 -1.06893 D70 1.05144 0.00000 -0.00027 0.00000 -0.00027 1.05117 D71 3.10669 0.00000 -0.00032 0.00000 -0.00033 3.10636 D72 0.95153 0.00000 -0.00028 0.00003 -0.00025 0.95127 D73 3.07165 0.00000 -0.00028 0.00000 -0.00028 3.07137 D74 -1.15629 0.00000 -0.00033 0.00000 -0.00034 -1.15662 D75 3.12033 0.00000 -0.00019 -0.00002 -0.00021 3.12012 D76 -1.04273 0.00000 -0.00020 -0.00005 -0.00024 -1.04297 D77 1.01252 0.00000 -0.00025 -0.00005 -0.00029 1.01223 D78 -0.00031 0.00000 0.00036 -0.00004 0.00032 0.00001 D79 -2.10819 0.00001 0.00041 0.00003 0.00045 -2.10774 D80 2.09151 0.00000 0.00039 0.00002 0.00041 2.09192 D81 2.10746 0.00000 0.00043 -0.00010 0.00033 2.10778 D82 -0.00042 0.00000 0.00048 -0.00003 0.00045 0.00003 D83 -2.08391 0.00000 0.00046 -0.00004 0.00041 -2.08349 D84 -2.09224 0.00000 0.00047 -0.00010 0.00038 -2.09186 D85 2.08307 0.00000 0.00053 -0.00003 0.00050 2.08357 D86 -0.00041 0.00000 0.00050 -0.00004 0.00046 0.00005 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.535915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3817 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5175 -DE/DX = 0.0 ! ! R3 R(1,9) 1.1894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5175 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1894 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5348 -DE/DX = 0.0001 ! ! R8 R(4,6) 1.0818 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5504 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0818 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5504 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5143 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3195 -DE/DX = 0.0 ! ! R14 R(10,14) 1.071 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R16 R(11,18) 1.5522 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5144 -DE/DX = -0.0001 ! ! R18 R(12,16) 1.0797 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5522 -DE/DX = 0.0 ! ! R20 R(13,17) 1.071 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0841 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0816 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5611 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0841 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.95 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.2632 -DE/DX = 0.0 ! ! A3 A(5,1,9) 128.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.7779 -DE/DX = 0.0 ! ! A5 A(2,3,4) 108.9506 -DE/DX = 0.0 ! ! A6 A(2,3,8) 122.2623 -DE/DX = 0.0 ! ! A7 A(4,3,8) 128.7819 -DE/DX = 0.0 ! ! A8 A(3,4,5) 104.6298 -DE/DX = 0.0 ! ! A9 A(3,4,6) 108.9296 -DE/DX = 0.0 ! ! A10 A(3,4,11) 110.3001 -DE/DX = 0.0 ! ! A11 A(5,4,6) 112.9799 -DE/DX = 0.0 ! ! A12 A(5,4,11) 109.8433 -DE/DX = 0.0 ! ! A13 A(6,4,11) 110.0268 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.6294 -DE/DX = 0.0 ! ! A15 A(1,5,7) 108.9311 -DE/DX = 0.0 ! ! A16 A(1,5,12) 110.2967 -DE/DX = 0.0 ! ! A17 A(4,5,7) 112.9808 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.8441 -DE/DX = 0.0 ! ! A19 A(7,5,12) 110.0271 -DE/DX = 0.0 ! ! A20 A(11,10,13) 114.7474 -DE/DX = 0.0 ! ! A21 A(11,10,14) 121.0786 -DE/DX = 0.0 ! ! A22 A(13,10,14) 124.1739 -DE/DX = 0.0 ! ! A23 A(4,11,10) 107.8302 -DE/DX = 0.0 ! ! A24 A(4,11,15) 109.7638 -DE/DX = 0.0 ! ! A25 A(4,11,18) 106.7547 -DE/DX = 0.0 ! ! A26 A(10,11,15) 112.5156 -DE/DX = 0.0 ! ! A27 A(10,11,18) 108.0494 -DE/DX = 0.0 ! ! A28 A(15,11,18) 111.688 -DE/DX = 0.0 ! ! A29 A(5,12,13) 107.8313 -DE/DX = 0.0 ! ! A30 A(5,12,16) 109.7627 -DE/DX = 0.0 ! ! A31 A(5,12,21) 106.7597 -DE/DX = 0.0 ! ! A32 A(13,12,16) 112.5166 -DE/DX = 0.0 ! ! A33 A(13,12,21) 108.043 -DE/DX = 0.0 ! ! A34 A(16,12,21) 111.6887 -DE/DX = 0.0 ! ! A35 A(10,13,12) 114.746 -DE/DX = 0.0 ! ! A36 A(10,13,17) 124.1749 -DE/DX = 0.0 ! ! A37 A(12,13,17) 121.079 -DE/DX = 0.0 ! ! A38 A(11,18,19) 109.5514 -DE/DX = 0.0 ! ! A39 A(11,18,20) 108.9527 -DE/DX = 0.0 ! ! A40 A(11,18,21) 109.3047 -DE/DX = 0.0 ! ! A41 A(19,18,20) 107.8411 -DE/DX = 0.0 ! ! A42 A(19,18,21) 110.7119 -DE/DX = 0.0 ! ! A43 A(20,18,21) 110.4456 -DE/DX = 0.0 ! ! A44 A(12,21,18) 109.3029 -DE/DX = 0.0 ! ! A45 A(12,21,22) 109.5573 -DE/DX = 0.0 ! ! A46 A(12,21,23) 108.9489 -DE/DX = 0.0 ! ! A47 A(18,21,22) 110.7125 -DE/DX = 0.0 ! ! A48 A(18,21,23) 110.4452 -DE/DX = 0.0 ! ! A49 A(22,21,23) 107.8406 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 2.5675 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -176.6673 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -1.465 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 119.6065 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -119.5385 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 177.7049 -DE/DX = 0.0 ! ! D7 D(9,1,5,7) -61.2236 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 59.6314 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.5712 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 176.6699 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 1.4742 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -119.5957 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 119.5486 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -177.7026 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 61.2276 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) -59.6282 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0054 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) -118.3585 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 118.3761 -DE/DX = 0.0 ! ! D20 D(6,4,5,1) 118.3457 -DE/DX = 0.0 ! ! D21 D(6,4,5,7) -0.0074 -DE/DX = 0.0 ! ! D22 D(6,4,5,12) -123.2728 -DE/DX = 0.0 ! ! D23 D(11,4,5,1) -118.3906 -DE/DX = 0.0 ! ! D24 D(11,4,5,7) 123.2563 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -0.0091 -DE/DX = 0.0 ! ! D26 D(3,4,11,10) -60.5162 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) 62.3723 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) -176.4118 -DE/DX = 0.0 ! ! D29 D(5,4,11,10) 54.3052 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 177.1937 -DE/DX = 0.0 ! ! D31 D(5,4,11,18) -61.5904 -DE/DX = 0.0 ! ! D32 D(6,4,11,10) 179.2862 -DE/DX = 0.0 ! ! D33 D(6,4,11,15) -57.8254 -DE/DX = 0.0 ! ! D34 D(6,4,11,18) 63.3905 -DE/DX = 0.0 ! ! D35 D(1,5,12,13) 60.5287 -DE/DX = 0.0 ! ! D36 D(1,5,12,16) -62.361 -DE/DX = 0.0 ! ! D37 D(1,5,12,21) 176.4199 -DE/DX = 0.0 ! ! D38 D(4,5,12,13) -54.2908 -DE/DX = 0.0 ! ! D39 D(4,5,12,16) -177.1805 -DE/DX = 0.0 ! ! D40 D(4,5,12,21) 61.6004 -DE/DX = 0.0 ! ! D41 D(7,5,12,13) -179.2737 -DE/DX = 0.0 ! ! D42 D(7,5,12,16) 57.8366 -DE/DX = 0.0 ! ! D43 D(7,5,12,21) -63.3825 -DE/DX = 0.0 ! ! D44 D(13,10,11,4) -57.2536 -DE/DX = 0.0 ! ! D45 D(13,10,11,15) -178.4416 -DE/DX = 0.0 ! ! D46 D(13,10,11,18) 57.7901 -DE/DX = 0.0 ! ! D47 D(14,10,11,4) 122.87 -DE/DX = 0.0 ! ! D48 D(14,10,11,15) 1.682 -DE/DX = 0.0 ! ! D49 D(14,10,11,18) -122.0863 -DE/DX = 0.0 ! ! D50 D(11,10,13,12) -0.0043 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -179.8714 -DE/DX = 0.0 ! ! D52 D(14,10,13,12) 179.8678 -DE/DX = 0.0 ! ! D53 D(14,10,13,17) 0.0006 -DE/DX = 0.0 ! ! D54 D(4,11,18,19) -60.216 -DE/DX = 0.0 ! ! D55 D(4,11,18,20) -177.9724 -DE/DX = 0.0 ! ! D56 D(4,11,18,21) 61.2549 -DE/DX = 0.0 ! ! D57 D(10,11,18,19) -175.965 -DE/DX = 0.0 ! ! D58 D(10,11,18,20) 66.2786 -DE/DX = 0.0 ! ! D59 D(10,11,18,21) -54.4941 -DE/DX = 0.0 ! ! D60 D(15,11,18,19) 59.7688 -DE/DX = 0.0 ! ! D61 D(15,11,18,20) -57.9876 -DE/DX = 0.0 ! ! D62 D(15,11,18,21) -178.7604 -DE/DX = 0.0 ! ! D63 D(5,12,13,10) 57.2558 -DE/DX = 0.0 ! ! D64 D(5,12,13,17) -122.8726 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) 178.4437 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) -1.6847 -DE/DX = 0.0 ! ! D67 D(21,12,13,10) -57.7911 -DE/DX = 0.0 ! ! D68 D(21,12,13,17) 122.0806 -DE/DX = 0.0 ! ! D69 D(5,12,21,18) -61.2311 -DE/DX = 0.0 ! ! D70 D(5,12,21,22) 60.2431 -DE/DX = 0.0 ! ! D71 D(5,12,21,23) 178.0 -DE/DX = 0.0 ! ! D72 D(13,12,21,18) 54.5185 -DE/DX = 0.0 ! ! D73 D(13,12,21,22) 175.9927 -DE/DX = 0.0 ! ! D74 D(13,12,21,23) -66.2503 -DE/DX = 0.0 ! ! D75 D(16,12,21,18) 178.7819 -DE/DX = 0.0 ! ! D76 D(16,12,21,22) -59.7438 -DE/DX = 0.0 ! ! D77 D(16,12,21,23) 58.0131 -DE/DX = 0.0 ! ! D78 D(11,18,21,12) -0.0177 -DE/DX = 0.0 ! ! D79 D(11,18,21,22) -120.7904 -DE/DX = 0.0 ! ! D80 D(11,18,21,23) 119.8348 -DE/DX = 0.0 ! ! D81 D(19,18,21,12) 120.7484 -DE/DX = 0.0 ! ! D82 D(19,18,21,22) -0.0243 -DE/DX = 0.0 ! ! D83 D(19,18,21,23) -119.3991 -DE/DX = 0.0 ! ! D84 D(20,18,21,12) -119.8763 -DE/DX = 0.0 ! ! D85 D(20,18,21,22) 119.351 -DE/DX = 0.0 ! ! D86 D(20,18,21,23) -0.0238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888648 -1.623373 -0.276767 2 8 0 1.546736 -0.442088 -0.560461 3 6 0 0.802391 0.676004 -0.236685 4 6 0 -0.553732 0.232532 0.280105 5 6 0 -0.496189 -1.300947 0.253466 6 1 0 -1.323850 0.637512 -0.362731 7 1 0 -1.234702 -1.739959 -0.403919 8 8 0 1.229400 1.779582 -0.356696 9 8 0 1.396950 -2.687019 -0.434505 10 6 0 0.327529 0.117835 2.591998 11 6 0 -0.762656 0.726143 1.734874 12 6 0 -0.665419 -1.858996 1.689989 13 6 0 0.377181 -1.200539 2.569091 14 1 0 0.990666 0.734978 3.163298 15 1 0 -0.753660 1.805586 1.759010 16 1 0 -0.575307 -2.934897 1.676673 17 1 0 1.085576 -1.785529 3.119503 18 6 0 -2.124484 0.153076 2.210606 19 1 0 -2.916509 0.518038 1.566655 20 1 0 -2.323313 0.506481 3.213297 21 6 0 -2.065723 -1.406712 2.183782 22 1 0 -2.829157 -1.807913 1.526989 23 1 0 -2.235699 -1.808271 3.173575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381664 0.000000 3 C 2.301343 1.381669 0.000000 4 C 2.415564 2.360853 1.517501 0.000000 5 C 1.517524 2.360859 2.415552 1.534789 0.000000 6 H 3.164513 3.073255 2.130322 1.081818 2.195984 7 H 2.130347 3.073332 3.164584 2.195981 1.081798 8 O 3.420907 2.253450 1.189379 2.445085 3.583240 9 O 1.189368 2.253446 3.420900 3.583240 2.445093 10 C 3.402422 3.426073 2.922070 2.476817 2.856604 11 C 3.506241 3.459279 2.517723 1.550371 2.524810 12 C 2.517693 3.459159 3.506104 2.524824 1.550374 13 C 2.922207 3.425960 3.402146 2.856527 2.476889 14 H 4.172083 3.944753 3.405703 3.309141 3.850045 15 H 4.312693 3.965325 2.771290 2.168324 3.461719 16 H 2.771135 3.965089 4.312493 3.461715 2.168310 17 H 3.405837 3.944570 4.171731 3.849945 3.309225 18 C 4.292058 4.637983 3.850881 2.490062 2.931881 19 H 4.739521 5.036568 4.136086 2.705446 3.300169 20 H 5.199377 5.488015 4.658448 3.436579 3.919921 21 C 3.850916 4.638019 4.292137 2.932102 2.490129 22 H 4.136383 5.036999 4.740098 3.300862 2.705848 23 H 4.658389 5.487831 5.199181 3.919956 3.436613 6 7 8 9 10 6 H 0.000000 7 H 2.379499 0.000000 8 O 2.797042 4.296650 0.000000 9 O 4.296559 2.797044 4.470420 0.000000 10 C 3.424550 3.855837 3.502794 4.262698 0.000000 11 C 2.173187 3.298320 3.074522 4.584733 1.514332 12 C 3.298446 2.173178 4.584595 3.074487 2.389022 13 C 3.855842 3.424606 4.262350 3.503019 1.319508 14 H 4.218929 4.878792 3.679477 4.981899 1.070981 15 H 2.488232 4.180975 2.899899 5.442438 2.170562 16 H 4.181099 2.488280 5.442230 2.899709 3.312417 17 H 4.878772 4.219036 4.981432 3.679757 2.115583 18 C 2.738204 3.348288 4.526047 5.240540 2.481747 19 H 2.504669 3.436595 4.741237 5.734367 3.425678 20 H 3.715383 4.394976 5.194940 6.111077 2.750277 21 C 3.348725 2.738219 5.240642 4.526005 2.866799 22 H 3.437600 2.505056 5.735004 4.741337 3.848041 23 H 4.395314 3.715524 6.110844 5.194861 3.258567 11 12 13 14 15 11 C 0.000000 12 C 2.587356 0.000000 13 C 2.388985 1.514398 0.000000 14 H 2.261551 3.412031 2.115578 0.000000 15 H 1.079751 3.666294 3.312374 2.482116 0.000000 16 H 3.666292 1.079750 2.170632 4.257970 4.744551 17 H 3.411987 2.261612 1.070976 2.522674 4.257915 18 C 1.552193 2.539359 2.866899 3.309137 2.194057 19 H 2.170412 3.276111 3.847958 4.226387 2.524420 20 H 2.160934 3.265664 3.259078 3.322223 2.503285 21 C 2.539403 1.552174 2.481683 3.858471 3.495826 22 H 3.276443 2.170470 3.425710 4.871843 4.173596 23 H 3.265420 2.160874 2.749888 4.108242 4.154202 16 17 18 19 20 16 H 0.000000 17 H 2.482204 0.000000 18 C 3.495799 3.858596 0.000000 19 H 4.173258 4.871800 1.084054 0.000000 20 H 4.154494 4.108848 1.081581 1.750270 0.000000 21 C 2.194048 3.309042 1.561125 2.193021 2.187821 22 H 2.524349 4.226315 2.193029 2.327928 2.907909 23 H 2.503378 3.321793 2.187821 2.908162 2.316750 21 22 23 21 C 0.000000 22 H 1.084054 0.000000 23 H 1.081587 1.750268 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 -1.457793 1.150679 -0.191620 2 8 0 -2.168417 -0.000006 0.091108 3 6 0 -1.457728 -1.150665 -0.191583 4 6 0 -0.118538 -0.767373 -0.793636 5 6 0 -0.118528 0.767416 -0.793584 6 1 0 -0.046577 -1.189691 -1.787014 7 1 0 -0.046435 1.189808 -1.786899 8 8 0 -1.886520 -2.235213 0.041903 9 8 0 -1.886605 2.235207 0.041863 10 6 0 0.901895 -0.659945 1.460649 11 6 0 1.039855 -1.293684 0.092239 12 6 0 1.039726 1.293672 0.092508 13 6 0 0.901772 0.659562 1.460819 14 1 0 0.815071 -1.261644 2.342363 15 1 0 1.008765 -2.372288 0.131063 16 1 0 1.008474 2.372263 0.131566 17 1 0 0.814848 1.261030 2.342676 18 6 0 2.359014 -0.780409 -0.544684 19 1 0 2.447180 -1.163543 -1.554936 20 1 0 3.195571 -1.158395 0.027255 21 6 0 2.359054 0.780716 -0.544276 22 1 0 2.447668 1.164386 -1.554284 23 1 0 3.195401 1.158355 0.028214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929076 0.9165840 0.6755411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53438 -20.47667 -20.47620 -11.35542 -11.35446 Alpha occ. eigenvalues -- -11.22287 -11.22244 -11.21092 -11.20976 -11.19124 Alpha occ. eigenvalues -- -11.19105 -11.19059 -11.19049 -1.51394 -1.44595 Alpha occ. eigenvalues -- -1.39477 -1.21178 -1.08595 -1.06771 -1.04143 Alpha occ. eigenvalues -- -0.94045 -0.87393 -0.86196 -0.83571 -0.78852 Alpha occ. eigenvalues -- -0.74391 -0.71289 -0.69444 -0.68502 -0.66061 Alpha occ. eigenvalues -- -0.64512 -0.62101 -0.61786 -0.60907 -0.58568 Alpha occ. eigenvalues -- -0.58447 -0.56729 -0.55532 -0.53432 -0.52826 Alpha occ. eigenvalues -- -0.48634 -0.47965 -0.46489 -0.45226 -0.44980 Alpha occ. eigenvalues -- -0.42718 -0.38032 Alpha virt. eigenvalues -- 0.14423 0.16292 0.16638 0.23060 0.26113 Alpha virt. eigenvalues -- 0.28239 0.30151 0.30162 0.32385 0.33132 Alpha virt. eigenvalues -- 0.33720 0.34264 0.36003 0.36621 0.37507 Alpha virt. eigenvalues -- 0.38155 0.39946 0.39971 0.41318 0.45955 Alpha virt. eigenvalues -- 0.47805 0.48262 0.53525 0.58574 0.59742 Alpha virt. eigenvalues -- 0.62572 0.67107 0.68085 0.85510 0.86719 Alpha virt. eigenvalues -- 0.90729 0.93099 0.95439 0.96587 0.98805 Alpha virt. eigenvalues -- 0.98975 0.99158 1.01798 1.02652 1.03947 Alpha virt. eigenvalues -- 1.04773 1.07884 1.08220 1.09605 1.11172 Alpha virt. eigenvalues -- 1.14952 1.15265 1.19381 1.20304 1.22395 Alpha virt. eigenvalues -- 1.26046 1.28377 1.29797 1.30782 1.31122 Alpha virt. eigenvalues -- 1.31842 1.33702 1.35785 1.36406 1.37975 Alpha virt. eigenvalues -- 1.39501 1.41785 1.46182 1.48679 1.54642 Alpha virt. eigenvalues -- 1.59698 1.66490 1.69443 1.77116 1.78842 Alpha virt. eigenvalues -- 1.82651 1.89581 1.90451 1.90632 1.96439 Alpha virt. eigenvalues -- 1.96613 2.03458 2.03675 2.11683 2.17318 Alpha virt. eigenvalues -- 2.20668 2.25656 2.47841 2.58874 2.76491 Alpha virt. eigenvalues -- 2.90482 3.37047 3.54501 3.68838 3.89455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.419931 0.185869 -0.080760 -0.056168 0.094306 0.002621 2 O 0.185869 8.627322 0.185874 -0.100430 -0.100428 0.001238 3 C -0.080760 0.185874 4.419952 0.094278 -0.056172 -0.030574 4 C -0.056168 -0.100430 0.094278 6.229969 0.036912 0.390181 5 C 0.094306 -0.100428 -0.056172 0.036912 6.229929 -0.031871 6 H 0.002621 0.001238 -0.030574 0.390181 -0.031871 0.403348 7 H -0.030571 0.001238 0.002621 -0.031870 0.390184 -0.000905 8 O -0.001248 -0.046855 0.575372 -0.085496 0.002407 -0.000212 9 O 0.575368 -0.046855 -0.001248 0.002407 -0.085493 -0.000006 10 C 0.003020 -0.000017 -0.005522 -0.117103 0.008829 0.003833 11 C 0.005963 0.001321 -0.061449 0.191334 -0.047723 -0.025768 12 C -0.061459 0.001319 0.005964 -0.047718 0.191321 0.001926 13 C -0.005517 -0.000015 0.003020 0.008816 -0.117093 -0.000171 14 H 0.000019 0.000001 0.000046 0.001274 -0.000091 -0.000013 15 H -0.000095 0.000045 0.000253 -0.041776 0.003217 -0.001302 16 H 0.000253 0.000046 -0.000095 0.003217 -0.041783 -0.000033 17 H 0.000046 0.000001 0.000019 -0.000091 0.001273 0.000002 18 C -0.000413 -0.000036 0.003858 -0.106398 0.001119 -0.002200 19 H 0.000003 0.000000 -0.000014 -0.001034 0.000706 0.001784 20 H 0.000004 0.000000 -0.000060 0.004121 -0.000128 0.000031 21 C 0.003858 -0.000036 -0.000413 0.001133 -0.106374 0.000355 22 H -0.000014 0.000000 0.000003 0.000704 -0.001030 -0.000179 23 H -0.000060 0.000000 0.000004 -0.000128 0.004122 0.000000 7 8 9 10 11 12 1 C -0.030571 -0.001248 0.575368 0.003020 0.005963 -0.061459 2 O 0.001238 -0.046855 -0.046855 -0.000017 0.001321 0.001319 3 C 0.002621 0.575372 -0.001248 -0.005522 -0.061449 0.005964 4 C -0.031870 -0.085496 0.002407 -0.117103 0.191334 -0.047718 5 C 0.390184 0.002407 -0.085493 0.008829 -0.047723 0.191321 6 H -0.000905 -0.000212 -0.000006 0.003833 -0.025768 0.001926 7 H 0.403342 -0.000006 -0.000212 -0.000172 0.001926 -0.025768 8 O -0.000006 8.120742 -0.000002 -0.000708 0.002453 -0.000018 9 O -0.000212 -0.000002 8.120742 0.000008 -0.000018 0.002452 10 C -0.000172 -0.000708 0.000008 5.403700 0.276806 -0.103216 11 C 0.001926 0.002453 -0.000018 0.276806 5.691017 -0.079044 12 C -0.025768 -0.000018 0.002452 -0.103216 -0.079044 5.690984 13 C 0.003832 0.000008 -0.000708 0.469379 -0.103217 0.276854 14 H 0.000002 -0.000035 0.000000 0.403785 -0.026091 0.002690 15 H -0.000033 0.002729 0.000000 -0.031932 0.410222 -0.000364 16 H -0.001301 0.000000 0.002730 0.002933 -0.000365 0.410217 17 H -0.000013 0.000000 -0.000035 -0.032842 0.002690 -0.026086 18 C 0.000356 0.000002 0.000000 -0.112451 0.254185 -0.061073 19 H -0.000179 0.000000 0.000000 0.004870 -0.045584 0.003214 20 H 0.000000 0.000000 0.000000 -0.000960 -0.043004 0.002905 21 C -0.002201 0.000000 0.000002 0.009272 -0.061064 0.254188 22 H 0.001783 0.000000 0.000000 -0.000335 0.003215 -0.045571 23 H 0.000031 0.000000 0.000000 0.000931 0.002903 -0.043016 13 14 15 16 17 18 1 C -0.005517 0.000019 -0.000095 0.000253 0.000046 -0.000413 2 O -0.000015 0.000001 0.000045 0.000046 0.000001 -0.000036 3 C 0.003020 0.000046 0.000253 -0.000095 0.000019 0.003858 4 C 0.008816 0.001274 -0.041776 0.003217 -0.000091 -0.106398 5 C -0.117093 -0.000091 0.003217 -0.041783 0.001273 0.001119 6 H -0.000171 -0.000013 -0.001302 -0.000033 0.000002 -0.002200 7 H 0.003832 0.000002 -0.000033 -0.001301 -0.000013 0.000356 8 O 0.000008 -0.000035 0.002729 0.000000 0.000000 0.000002 9 O -0.000708 0.000000 0.000000 0.002730 -0.000035 0.000000 10 C 0.469379 0.403785 -0.031932 0.002933 -0.032842 -0.112451 11 C -0.103217 -0.026091 0.410222 -0.000365 0.002690 0.254185 12 C 0.276854 0.002690 -0.000364 0.410217 -0.026086 -0.061073 13 C 5.403680 -0.032840 0.002934 -0.031925 0.403785 0.009278 14 H -0.032840 0.398651 -0.001771 -0.000033 -0.001269 0.000801 15 H 0.002934 -0.001771 0.425203 0.000005 -0.000033 -0.026205 16 H -0.031925 -0.000033 0.000005 0.425202 -0.001771 0.002471 17 H 0.403785 -0.001269 -0.000033 -0.001771 0.398652 0.000006 18 C 0.009278 0.000801 -0.026205 0.002471 0.000006 5.460101 19 H -0.000335 -0.000010 -0.001657 -0.000042 0.000001 0.389901 20 H 0.000929 0.000094 -0.001698 -0.000037 -0.000005 0.396337 21 C -0.112480 0.000006 0.002470 -0.026206 0.000801 0.236805 22 H 0.004869 0.000001 -0.000042 -0.001658 -0.000010 -0.042030 23 H -0.000964 -0.000005 -0.000037 -0.001698 0.000095 -0.038562 19 20 21 22 23 1 C 0.000003 0.000004 0.003858 -0.000014 -0.000060 2 O 0.000000 0.000000 -0.000036 0.000000 0.000000 3 C -0.000014 -0.000060 -0.000413 0.000003 0.000004 4 C -0.001034 0.004121 0.001133 0.000704 -0.000128 5 C 0.000706 -0.000128 -0.106374 -0.001030 0.004122 6 H 0.001784 0.000031 0.000355 -0.000179 0.000000 7 H -0.000179 0.000000 -0.002201 0.001783 0.000031 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000002 0.000000 0.000000 10 C 0.004870 -0.000960 0.009272 -0.000335 0.000931 11 C -0.045584 -0.043004 -0.061064 0.003215 0.002903 12 C 0.003214 0.002905 0.254188 -0.045571 -0.043016 13 C -0.000335 0.000929 -0.112480 0.004869 -0.000964 14 H -0.000010 0.000094 0.000006 0.000001 -0.000005 15 H -0.001657 -0.001698 0.002470 -0.000042 -0.000037 16 H -0.000042 -0.000037 -0.026206 -0.001658 -0.001698 17 H 0.000001 -0.000005 0.000801 -0.000010 0.000095 18 C 0.389901 0.396337 0.236805 -0.042030 -0.038562 19 H 0.496900 -0.022312 -0.042035 -0.002757 0.001841 20 H -0.022312 0.470113 -0.038558 0.001839 -0.003991 21 C -0.042035 -0.038558 5.460089 0.389901 0.396335 22 H -0.002757 0.001839 0.389901 0.496875 -0.022312 23 H 0.001841 -0.003991 0.396335 -0.022312 0.470130 Mulliken charges: 1 1 C 0.945044 2 O -0.709602 3 C 0.945041 4 C -0.376133 5 C -0.376138 6 H 0.287916 7 H 0.287915 8 O -0.569133 9 O -0.569132 10 C -0.182108 11 C -0.350708 12 C -0.350699 13 C -0.182120 14 H 0.254787 15 H 0.259868 16 H 0.259872 17 H 0.254784 18 C -0.365852 19 H 0.216742 20 H 0.234378 21 C -0.365849 22 H 0.216749 23 H 0.234379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.945044 2 O -0.709602 3 C 0.945041 4 C -0.088218 5 C -0.088223 8 O -0.569133 9 O -0.569132 10 C 0.072680 11 C -0.090840 12 C -0.090827 13 C 0.072664 18 C 0.085268 21 C 0.085280 Electronic spatial extent (au): = 1835.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7462 Y= 0.0001 Z= -1.8748 Tot= 6.0443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.5744 YY= -85.9720 ZZ= -69.7788 XY= -0.0001 XZ= 2.8699 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4660 YY= -4.8636 ZZ= 11.3296 XY= -0.0001 XZ= 2.8699 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9898 YYY= -0.0007 ZZZ= 0.7993 XYY= 29.2570 XXY= -0.0011 XXZ= -7.9161 XZZ= -8.4370 YZZ= 0.0006 YYZ= -0.5372 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1268.4889 YYYY= -856.7897 ZZZZ= -320.4978 XXXY= -0.0006 XXXZ= 10.1687 YYYX= -0.0028 YYYZ= -0.0019 ZZZX= -1.3020 ZZZY= 0.0001 XXYY= -390.1602 XXZZ= -259.9313 YYZZ= -170.5352 XXYZ= -0.0006 YYXZ= 8.1223 ZZXY= 0.0015 N-N= 8.362229720384D+02 E-N=-3.089767541552D+03 KE= 6.046275958509D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C10H10O3|DL2613|02-Nov-2 015|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||endo_ product_opt||0,1|C,0.8886479545,-1.6233728161,-0.2767673519|O,1.546735 5132,-0.442087864,-0.5604609244|C,0.8023909528,0.6760041419,-0.2366851 644|C,-0.5537319828,0.2325319032,0.2801054284|C,-0.4961891228,-1.30094 66098,0.2534656878|H,-1.3238500516,0.6375124903,-0.362731238|H,-1.2347 024007,-1.7399591379,-0.4039185339|O,1.2293997438,1.7795820111,-0.3566 962125|O,1.3969504391,-2.6870191492,-0.4345050878|C,0.3275291581,0.117 8353719,2.5919977354|C,-0.7626559933,0.7261425346,1.7348737915|C,-0.66 54192378,-1.8589959074,1.6899894881|C,0.3771813039,-1.200538692,2.5690 908595|H,0.9906660377,0.7349779281,3.1632978275|H,-0.7536597051,1.8055 862257,1.7590100721|H,-0.5753071992,-2.9348965881,1.6766726619|H,1.085 5756808,-1.7855292474,3.1195027883|C,-2.1244838096,0.1530760357,2.2106 064042|H,-2.9165087645,0.5180378837,1.5666550451|H,-2.3233130489,0.506 48139,3.2132970561|C,-2.0657229828,-1.4067115986,2.1837820388|H,-2.829 1573424,-1.8079129321,1.5269885136|H,-2.2356990725,-1.8082709635,3.173 5747444||Version=EM64W-G09RevD.01|State=1-A|HF=-605.7213208|RMSD=7.361 e-009|RMSF=2.180e-005|Dipole=-2.116141,-0.0982034,1.0804219|Quadrupole =-0.2995681,-3.6176752,3.9172432,0.0089986,6.6216602,0.1172377|PG=C01 [X(C10H10O3)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 02 13:04:04 2015.