Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2620. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product ex o 3_ALIX.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55322 0.79451 -1.08971 C 0.95979 0.63273 -0.74316 C 0.15961 3.0499 -0.89898 C -1.00542 2.06089 -0.94801 H -1.17103 -0.01599 -1.41577 H -2.03758 2.33256 -0.87215 C 1.60355 1.23666 -1.96222 H 1.13994 0.71156 -2.77106 C 1.29657 2.71376 -1.92531 H 1.09701 3.06078 -2.91761 H -0.17882 4.05455 -1.04397 H 1.24129 -0.39064 -0.60757 C 0.94023 2.88773 0.3994 H 1.8631 3.39992 0.22367 H 0.47325 3.28944 1.27431 C 1.16376 1.37513 0.60653 H 2.12321 1.23277 1.05829 H 0.4034 0.96954 1.24075 C 3.13262 1.23423 -2.0832 O 3.7409 2.46246 -1.59632 O 2.64034 4.41226 -0.75369 O 3.78899 0.28303 -2.58115 C 2.58833 3.31591 -1.36923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5606 estimate D2E/DX2 ! ! R2 R(1,4) 1.3521 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5051 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.5538 estimate D2E/DX2 ! ! R7 R(3,4) 1.529 estimate D2E/DX2 ! ! R8 R(3,9) 1.5681 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.5236 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.5091 estimate D2E/DX2 ! ! R14 R(7,19) 1.5338 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,23) 1.5299 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.543 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(16,18) 1.07 estimate D2E/DX2 ! ! R22 R(19,20) 1.4545 estimate D2E/DX2 ! ! R23 R(19,22) 1.2584 estimate D2E/DX2 ! ! R24 R(20,23) 1.452 estimate D2E/DX2 ! ! R25 R(21,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.4566 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.2933 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.2481 estimate D2E/DX2 ! ! A4 A(1,2,7) 101.141 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.4795 estimate D2E/DX2 ! ! A6 A(1,2,16) 105.7014 estimate D2E/DX2 ! ! A7 A(7,2,12) 111.9553 estimate D2E/DX2 ! ! A8 A(7,2,16) 117.1087 estimate D2E/DX2 ! ! A9 A(12,2,16) 108.2009 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.1291 estimate D2E/DX2 ! ! A11 A(4,3,11) 111.222 estimate D2E/DX2 ! ! A12 A(4,3,13) 110.4182 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.9929 estimate D2E/DX2 ! ! A14 A(9,3,13) 99.4076 estimate D2E/DX2 ! ! A15 A(11,3,13) 112.1764 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.7532 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.5988 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.646 estimate D2E/DX2 ! ! A19 A(2,7,8) 103.2989 estimate D2E/DX2 ! ! A20 A(2,7,9) 106.6146 estimate D2E/DX2 ! ! A21 A(2,7,19) 119.3173 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2477 estimate D2E/DX2 ! ! A23 A(8,7,19) 111.8103 estimate D2E/DX2 ! ! A24 A(9,7,19) 101.9035 estimate D2E/DX2 ! ! A25 A(3,9,7) 111.9196 estimate D2E/DX2 ! ! A26 A(3,9,10) 113.7177 estimate D2E/DX2 ! ! A27 A(3,9,23) 106.8535 estimate D2E/DX2 ! ! A28 A(7,9,10) 109.4326 estimate D2E/DX2 ! ! A29 A(7,9,23) 102.8487 estimate D2E/DX2 ! ! A30 A(10,9,23) 111.5253 estimate D2E/DX2 ! ! A31 A(3,13,14) 104.536 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.6727 estimate D2E/DX2 ! ! A33 A(3,13,16) 107.0344 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.3297 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.4905 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.7533 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.4363 estimate D2E/DX2 ! ! A38 A(2,16,17) 114.89 estimate D2E/DX2 ! ! A39 A(2,16,18) 103.914 estimate D2E/DX2 ! ! A40 A(13,16,17) 108.4815 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.3776 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.6649 estimate D2E/DX2 ! ! A43 A(7,19,20) 112.9024 estimate D2E/DX2 ! ! A44 A(7,19,22) 123.5299 estimate D2E/DX2 ! ! A45 A(20,19,22) 123.5466 estimate D2E/DX2 ! ! A46 A(19,20,23) 102.5167 estimate D2E/DX2 ! ! A47 A(9,23,20) 112.4599 estimate D2E/DX2 ! ! A48 A(9,23,21) 123.7527 estimate D2E/DX2 ! ! A49 A(20,23,21) 123.7639 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.5368 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 164.8665 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 46.9969 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 103.9725 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -15.6242 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -133.4938 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 17.1177 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -162.3964 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -162.3919 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 18.094 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -52.4821 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 68.2428 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -177.2734 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 67.4887 estimate D2E/DX2 ! ! D15 D(12,2,7,9) -171.7865 estimate D2E/DX2 ! ! D16 D(12,2,7,19) -57.3027 estimate D2E/DX2 ! ! D17 D(16,2,7,8) -166.7295 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -46.0046 estimate D2E/DX2 ! ! D19 D(16,2,7,19) 68.4792 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -66.504 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 171.1998 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 51.3894 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 45.1741 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -77.1221 estimate D2E/DX2 ! ! D25 D(7,2,16,18) 163.0675 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 172.7974 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 50.5012 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -69.3092 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 40.7964 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -139.6898 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 165.1777 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -15.3085 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -69.6092 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 109.9046 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -42.8439 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 81.8014 estimate D2E/DX2 ! ! D37 D(4,3,9,23) -154.7054 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -167.8923 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -43.247 estimate D2E/DX2 ! ! D40 D(11,3,9,23) 80.2462 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 74.2406 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -161.1141 estimate D2E/DX2 ! ! D43 D(13,3,9,23) -37.6209 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 164.4524 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -75.2801 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 46.0755 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 45.3396 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 165.6071 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -73.0373 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -70.8782 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 49.3893 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 170.745 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -14.4215 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -141.4153 estimate D2E/DX2 ! ! D55 D(2,7,9,23) 99.9295 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 99.0118 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -27.9821 estimate D2E/DX2 ! ! D58 D(8,7,9,23) -146.6372 estimate D2E/DX2 ! ! D59 D(19,7,9,3) -140.2321 estimate D2E/DX2 ! ! D60 D(19,7,9,10) 92.7741 estimate D2E/DX2 ! ! D61 D(19,7,9,23) -25.8811 estimate D2E/DX2 ! ! D62 D(2,7,19,20) -94.0008 estimate D2E/DX2 ! ! D63 D(2,7,19,22) 87.621 estimate D2E/DX2 ! ! D64 D(8,7,19,20) 145.4093 estimate D2E/DX2 ! ! D65 D(8,7,19,22) -32.9689 estimate D2E/DX2 ! ! D66 D(9,7,19,20) 22.9688 estimate D2E/DX2 ! ! D67 D(9,7,19,22) -155.4094 estimate D2E/DX2 ! ! D68 D(3,9,23,20) 141.5965 estimate D2E/DX2 ! ! D69 D(3,9,23,21) -36.6976 estimate D2E/DX2 ! ! D70 D(7,9,23,20) 23.6159 estimate D2E/DX2 ! ! D71 D(7,9,23,21) -154.6782 estimate D2E/DX2 ! ! D72 D(10,9,23,20) -93.5642 estimate D2E/DX2 ! ! D73 D(10,9,23,21) 88.1417 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 18.6921 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 144.7444 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -95.0797 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -95.058 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 30.9943 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 151.1702 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 144.3212 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -89.6265 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 30.5494 estimate D2E/DX2 ! ! D83 D(7,19,20,23) -8.7119 estimate D2E/DX2 ! ! D84 D(22,19,20,23) 169.6661 estimate D2E/DX2 ! ! D85 D(19,20,23,9) -9.445 estimate D2E/DX2 ! ! D86 D(19,20,23,21) 168.8489 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.553222 0.794507 -1.089710 2 6 0 0.959791 0.632725 -0.743159 3 6 0 0.159614 3.049896 -0.898975 4 6 0 -1.005423 2.060889 -0.948013 5 1 0 -1.171027 -0.015987 -1.415771 6 1 0 -2.037576 2.332558 -0.872148 7 6 0 1.603555 1.236656 -1.962217 8 1 0 1.139940 0.711556 -2.771064 9 6 0 1.296566 2.713756 -1.925312 10 1 0 1.097013 3.060777 -2.917610 11 1 0 -0.178822 4.054555 -1.043970 12 1 0 1.241293 -0.390637 -0.607565 13 6 0 0.940234 2.887734 0.399404 14 1 0 1.863102 3.399917 0.223669 15 1 0 0.473254 3.289437 1.274312 16 6 0 1.163764 1.375125 0.606528 17 1 0 2.123215 1.232768 1.058290 18 1 0 0.403396 0.969539 1.240751 19 6 0 3.132616 1.234232 -2.083199 20 8 0 3.740897 2.462460 -1.596324 21 8 0 2.640339 4.412257 -0.753688 22 8 0 3.788987 0.283026 -2.581151 23 6 0 2.588329 3.315910 -1.369228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560602 0.000000 3 C 2.373035 2.550937 0.000000 4 C 1.352141 2.437967 1.529003 0.000000 5 H 1.070000 2.326719 3.381912 2.135331 0.000000 6 H 2.148544 3.448228 2.311479 1.070000 2.561659 7 C 2.368217 1.505081 2.550155 2.918001 3.092899 8 H 2.387599 2.037417 3.151760 3.121986 2.776096 9 C 2.793468 2.416939 1.568126 2.584667 3.714855 10 H 3.346711 3.262285 2.225696 3.049479 4.106824 11 H 3.281795 3.618818 1.070000 2.160366 4.206188 12 H 2.203932 1.070000 3.618318 3.342696 2.571546 13 C 2.971442 2.528022 1.523631 2.506947 4.022919 14 H 3.788370 3.067259 2.069956 3.375540 4.854081 15 H 3.587050 3.371205 2.208829 2.938460 4.567936 16 C 2.482415 1.553839 2.465708 2.755402 3.387645 17 H 3.459667 2.226842 3.314901 3.807809 4.304928 18 H 2.525233 2.087802 2.994285 2.822500 3.241479 19 C 3.842627 2.622726 3.679371 4.369826 4.530988 20 O 4.634456 3.436622 3.695533 4.807194 5.504752 21 O 4.837340 4.136328 2.833925 4.342611 5.879984 22 O 4.619610 3.391881 4.863912 5.367895 5.103848 23 C 4.037939 3.200560 2.488084 3.829824 5.023591 6 7 8 9 10 6 H 0.000000 7 C 3.955640 0.000000 8 H 4.041057 1.070000 0.000000 9 C 3.517239 1.509115 2.179135 0.000000 10 H 3.813117 2.120560 2.354178 1.070000 0.000000 11 H 2.539638 3.458409 3.987182 2.179742 2.475050 12 H 4.270454 2.148115 2.430191 3.372947 4.155645 13 C 3.285181 2.956908 3.850649 2.358293 3.325222 14 H 4.189911 3.086286 4.088847 2.325920 3.251084 15 H 3.439066 3.995824 4.843037 3.353632 4.244240 16 C 3.654003 2.609797 3.442240 2.867016 3.907099 17 H 4.716811 3.064886 3.987787 3.431990 4.494718 18 H 3.504356 3.430851 4.087018 3.723440 4.705991 19 C 5.422532 1.533842 2.171890 2.363260 2.859404 20 O 5.825122 2.490925 3.348231 2.479140 3.015610 21 O 5.120748 3.552451 4.473945 2.462384 2.981763 22 O 6.408597 2.463454 2.690196 3.542701 3.882760 23 C 4.755320 2.375861 3.293271 1.529860 2.164857 11 12 13 14 15 11 H 0.000000 12 H 4.686887 0.000000 13 C 2.167276 3.442723 0.000000 14 H 2.490966 3.930127 1.070000 0.000000 15 H 2.526864 4.204081 1.070000 1.745776 0.000000 16 C 3.421406 2.144283 1.543001 2.176105 2.141805 17 H 4.204920 2.487631 2.138337 2.336832 2.645548 18 H 3.882815 2.443036 2.162298 3.011965 2.321192 19 C 4.472118 2.897378 3.701882 3.409326 4.750680 20 O 4.266621 3.919927 3.465184 2.778005 4.427407 21 O 2.856551 5.004645 2.558153 1.607531 3.173289 22 O 5.686023 3.292356 4.876844 4.614224 5.907384 23 C 2.882449 4.016607 2.455120 1.752237 3.385639 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.749388 0.000000 19 C 3.336294 3.299674 4.308985 0.000000 20 O 3.560402 3.343054 4.627820 1.454509 0.000000 21 O 3.640690 3.695920 4.564428 3.479911 2.392273 22 O 4.271507 4.113677 5.151744 1.258400 2.392097 23 C 3.114425 3.232438 4.134173 2.267022 1.452020 21 22 23 21 O 0.000000 22 O 4.659352 0.000000 23 C 1.258400 3.479759 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 -1.940718 -1.488865 -0.310445 2 6 0 -0.659626 -1.321282 0.564883 3 6 0 -1.432217 0.810378 -0.604052 4 6 0 -2.458984 -0.314838 -0.736295 5 1 0 -2.363410 -2.440464 -0.556799 6 1 0 -3.454710 -0.189219 -1.107305 7 6 0 0.368204 -0.991668 -0.484016 8 1 0 0.257392 -1.783833 -1.194717 9 6 0 0.015899 0.374741 -1.019025 10 1 0 0.186443 0.398386 -2.075082 11 1 0 -1.728982 1.673179 -1.162983 12 1 0 -0.411514 -2.212904 1.101865 13 6 0 -1.183965 1.133603 0.864058 14 1 0 -0.281101 1.707830 0.863677 15 1 0 -1.956628 1.688835 1.353557 16 6 0 -0.998384 -0.211015 1.597824 17 1 0 -0.270671 -0.077945 2.370887 18 1 0 -1.924540 -0.532410 2.026591 19 6 0 1.831929 -0.800531 -0.067307 20 8 0 2.170885 0.590809 0.187408 21 8 0 0.765986 2.512074 -0.053359 22 8 0 2.660399 -1.744241 0.014062 23 6 0 0.986121 1.292712 -0.273055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065078 0.9181602 0.6755789 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 836.9819519250 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.657624986 A.U. after 16 cycles NFock= 16 Conv=0.74D-08 -V/T= 2.0089 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.24331 -19.17233 -19.17130 -10.35988 -10.35112 Alpha occ. eigenvalues -- -10.23275 -10.23019 -10.21719 -10.21085 -10.20306 Alpha occ. eigenvalues -- -10.20135 -10.18684 -10.16464 -1.11898 -1.05567 Alpha occ. eigenvalues -- -1.02183 -0.90432 -0.80332 -0.78531 -0.75728 Alpha occ. eigenvalues -- -0.67950 -0.64255 -0.62420 -0.60925 -0.58144 Alpha occ. eigenvalues -- -0.54773 -0.52378 -0.50861 -0.49112 -0.47172 Alpha occ. eigenvalues -- -0.45499 -0.45259 -0.44293 -0.43659 -0.42964 Alpha occ. eigenvalues -- -0.40884 -0.40297 -0.38979 -0.38182 -0.35101 Alpha occ. eigenvalues -- -0.34816 -0.33209 -0.32646 -0.30488 -0.29581 Alpha occ. eigenvalues -- -0.28233 -0.25280 Alpha virt. eigenvalues -- -0.05869 -0.04181 -0.01069 0.07112 0.10471 Alpha virt. eigenvalues -- 0.11024 0.12296 0.12690 0.14069 0.14883 Alpha virt. eigenvalues -- 0.15400 0.15993 0.17043 0.17780 0.18413 Alpha virt. eigenvalues -- 0.18769 0.20757 0.21418 0.23304 0.24086 Alpha virt. eigenvalues -- 0.26745 0.27661 0.31672 0.32637 0.33388 Alpha virt. eigenvalues -- 0.35167 0.37926 0.40099 0.47274 0.48401 Alpha virt. eigenvalues -- 0.50591 0.52788 0.53526 0.54658 0.55171 Alpha virt. eigenvalues -- 0.56842 0.58674 0.59760 0.59877 0.61969 Alpha virt. eigenvalues -- 0.62152 0.63283 0.63637 0.64410 0.66807 Alpha virt. eigenvalues -- 0.68278 0.70379 0.70961 0.73743 0.75400 Alpha virt. eigenvalues -- 0.77371 0.79105 0.79882 0.82055 0.83079 Alpha virt. eigenvalues -- 0.84138 0.85296 0.86049 0.87360 0.87822 Alpha virt. eigenvalues -- 0.89412 0.89993 0.91546 0.94226 0.95158 Alpha virt. eigenvalues -- 0.96497 0.97656 0.98669 1.00782 1.02693 Alpha virt. eigenvalues -- 1.05182 1.06092 1.07353 1.10931 1.11671 Alpha virt. eigenvalues -- 1.12862 1.17936 1.19629 1.20919 1.22372 Alpha virt. eigenvalues -- 1.30536 1.33820 1.35806 1.39153 1.42649 Alpha virt. eigenvalues -- 1.44021 1.49850 1.52829 1.54917 1.57670 Alpha virt. eigenvalues -- 1.59723 1.62355 1.64962 1.66186 1.66471 Alpha virt. eigenvalues -- 1.68946 1.70540 1.71752 1.73274 1.75264 Alpha virt. eigenvalues -- 1.75801 1.77817 1.79810 1.81757 1.84187 Alpha virt. eigenvalues -- 1.84941 1.86441 1.88773 1.89617 1.91954 Alpha virt. eigenvalues -- 1.92151 1.94541 1.96067 1.98103 2.01983 Alpha virt. eigenvalues -- 2.03479 2.07210 2.08151 2.08835 2.10819 Alpha virt. eigenvalues -- 2.16127 2.18115 2.19824 2.22804 2.24901 Alpha virt. eigenvalues -- 2.30015 2.31298 2.33470 2.35272 2.38024 Alpha virt. eigenvalues -- 2.42061 2.42911 2.44857 2.46054 2.49587 Alpha virt. eigenvalues -- 2.51921 2.54173 2.57826 2.60336 2.61711 Alpha virt. eigenvalues -- 2.62741 2.66443 2.68115 2.69311 2.72524 Alpha virt. eigenvalues -- 2.74074 2.75808 2.77816 2.83695 2.86804 Alpha virt. eigenvalues -- 2.89348 2.93625 2.94578 3.05276 3.10919 Alpha virt. eigenvalues -- 3.96329 4.09349 4.18208 4.22098 4.25191 Alpha virt. eigenvalues -- 4.36163 4.41443 4.46238 4.49055 4.60201 Alpha virt. eigenvalues -- 4.63184 4.78754 4.91153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038003 0.370155 -0.030965 0.639438 0.364881 -0.047790 2 C 0.370155 4.971643 -0.008610 -0.057996 -0.041546 0.005452 3 C -0.030965 -0.008610 4.969939 0.393270 0.005324 -0.042461 4 C 0.639438 -0.057996 0.393270 4.906013 -0.043380 0.371459 5 H 0.364881 -0.041546 0.005324 -0.043380 0.575089 -0.005261 6 H -0.047790 0.005452 -0.042461 0.371459 -0.005261 0.572494 7 C -0.042099 0.349164 -0.041306 -0.015129 0.001506 -0.000131 8 H -0.008706 -0.043159 0.002169 -0.000953 0.003081 -0.000080 9 C -0.043074 -0.037736 0.324359 -0.027296 0.000579 0.002661 10 H 0.001173 0.004588 -0.018937 -0.001305 0.000050 0.000063 11 H 0.006191 0.000118 0.371166 -0.035578 -0.000194 -0.004583 12 H -0.032470 0.375573 -0.000161 0.005733 -0.004583 -0.000107 13 C -0.027253 -0.036950 0.357590 -0.038903 -0.000005 0.003693 14 H 0.000719 -0.001102 -0.051946 0.004055 0.000024 -0.000209 15 H 0.000713 0.003864 -0.027305 -0.001558 0.000025 0.000321 16 C -0.034088 0.381906 -0.052076 -0.029086 0.002700 -0.000388 17 H 0.004168 -0.026528 0.004749 0.001559 -0.000117 0.000017 18 H -0.003284 -0.039473 -0.002520 0.005618 0.000970 -0.000342 19 C 0.005082 -0.024720 0.003024 0.000481 -0.000169 0.000015 20 O -0.000159 -0.000523 0.002676 -0.000020 0.000000 0.000000 21 O -0.000019 0.000366 0.011899 0.000310 0.000000 0.000002 22 O -0.000075 -0.000785 -0.000068 0.000000 0.000001 0.000000 23 C 0.001461 -0.004456 -0.038805 0.002749 0.000005 -0.000092 7 8 9 10 11 12 1 C -0.042099 -0.008706 -0.043074 0.001173 0.006191 -0.032470 2 C 0.349164 -0.043159 -0.037736 0.004588 0.000118 0.375573 3 C -0.041306 0.002169 0.324359 -0.018937 0.371166 -0.000161 4 C -0.015129 -0.000953 -0.027296 -0.001305 -0.035578 0.005733 5 H 0.001506 0.003081 0.000579 0.000050 -0.000194 -0.004583 6 H -0.000131 -0.000080 0.002661 0.000063 -0.004583 -0.000107 7 C 5.335251 0.372070 0.239147 -0.035764 0.005427 -0.045714 8 H 0.372070 0.548555 -0.032153 -0.007264 -0.000117 -0.003522 9 C 0.239147 -0.032153 5.475237 0.359581 -0.039417 0.008165 10 H -0.035764 -0.007264 0.359581 0.518563 -0.003594 -0.000182 11 H 0.005427 -0.000117 -0.039417 -0.003594 0.582942 -0.000004 12 H -0.045714 -0.003522 0.008165 -0.000182 -0.000004 0.585932 13 C -0.023569 -0.000133 -0.050544 0.004516 -0.035117 0.005419 14 H 0.001388 -0.000044 -0.021520 0.001254 -0.001478 -0.000212 15 H 0.000118 0.000019 0.007559 -0.000203 -0.004312 -0.000166 16 C -0.032066 0.006316 -0.035181 0.000337 0.006859 -0.042238 17 H -0.003644 -0.000142 0.000727 -0.000001 -0.000155 -0.002437 18 H 0.006172 -0.000193 0.000489 0.000013 -0.000195 -0.001596 19 C 0.282589 -0.029215 -0.050185 0.003354 -0.000120 -0.002612 20 O -0.068949 0.001959 -0.074373 0.000550 0.000022 0.000090 21 O 0.002777 -0.000060 -0.072510 -0.000962 0.004561 0.000003 22 O -0.063742 -0.000785 0.003547 0.000031 0.000001 0.002119 23 C -0.044679 0.004585 0.277683 -0.024338 -0.001148 0.000007 13 14 15 16 17 18 1 C -0.027253 0.000719 0.000713 -0.034088 0.004168 -0.003284 2 C -0.036950 -0.001102 0.003864 0.381906 -0.026528 -0.039473 3 C 0.357590 -0.051946 -0.027305 -0.052076 0.004749 -0.002520 4 C -0.038903 0.004055 -0.001558 -0.029086 0.001559 0.005618 5 H -0.000005 0.000024 0.000025 0.002700 -0.000117 0.000970 6 H 0.003693 -0.000209 0.000321 -0.000388 0.000017 -0.000342 7 C -0.023569 0.001388 0.000118 -0.032066 -0.003644 0.006172 8 H -0.000133 -0.000044 0.000019 0.006316 -0.000142 -0.000193 9 C -0.050544 -0.021520 0.007559 -0.035181 0.000727 0.000489 10 H 0.004516 0.001254 -0.000203 0.000337 -0.000001 0.000013 11 H -0.035117 -0.001478 -0.004312 0.006859 -0.000155 -0.000195 12 H 0.005419 -0.000212 -0.000166 -0.042238 -0.002437 -0.001596 13 C 5.262474 0.380987 0.361201 0.339929 -0.041924 -0.026494 14 H 0.380987 0.503191 -0.019053 -0.032291 -0.005588 0.004038 15 H 0.361201 -0.019053 0.579770 -0.032345 0.002612 -0.009809 16 C 0.339929 -0.032291 -0.032345 5.097237 0.369398 0.367043 17 H -0.041924 -0.005588 0.002612 0.369398 0.574252 -0.032083 18 H -0.026494 0.004038 -0.009809 0.367043 -0.032083 0.575051 19 C 0.002417 -0.000460 -0.000042 -0.004751 0.002213 -0.000001 20 O -0.003303 -0.003045 -0.000008 0.002630 0.000261 0.000023 21 O -0.080969 -0.007245 0.001797 0.001070 0.000216 -0.000065 22 O 0.000013 -0.000003 0.000000 -0.000134 -0.000006 -0.000001 23 C -0.012642 0.006338 -0.000171 0.005791 -0.000005 -0.000224 19 20 21 22 23 1 C 0.005082 -0.000159 -0.000019 -0.000075 0.001461 2 C -0.024720 -0.000523 0.000366 -0.000785 -0.004456 3 C 0.003024 0.002676 0.011899 -0.000068 -0.038805 4 C 0.000481 -0.000020 0.000310 0.000000 0.002749 5 H -0.000169 0.000000 0.000000 0.000001 0.000005 6 H 0.000015 0.000000 0.000002 0.000000 -0.000092 7 C 0.282589 -0.068949 0.002777 -0.063742 -0.044679 8 H -0.029215 0.001959 -0.000060 -0.000785 0.004585 9 C -0.050185 -0.074373 -0.072510 0.003547 0.277683 10 H 0.003354 0.000550 -0.000962 0.000031 -0.024338 11 H -0.000120 0.000022 0.004561 0.000001 -0.001148 12 H -0.002612 0.000090 0.000003 0.002119 0.000007 13 C 0.002417 -0.003303 -0.080969 0.000013 -0.012642 14 H -0.000460 -0.003045 -0.007245 -0.000003 0.006338 15 H -0.000042 -0.000008 0.001797 0.000000 -0.000171 16 C -0.004751 0.002630 0.001070 -0.000134 0.005791 17 H 0.002213 0.000261 0.000216 -0.000006 -0.000005 18 H -0.000001 0.000023 -0.000065 -0.000001 -0.000224 19 C 4.502110 0.171069 -0.000564 0.542970 -0.029779 20 O 0.171069 8.333097 -0.044359 -0.047605 0.187556 21 O -0.000564 -0.044359 8.171737 -0.000017 0.464992 22 O 0.542970 -0.047605 -0.000017 8.016800 -0.000640 23 C -0.029779 0.187556 0.464992 -0.000640 4.600352 Mulliken charges: 1 1 C -0.162000 2 C -0.139247 3 C -0.131006 4 C -0.079481 5 H 0.141019 6 H 0.145266 7 C -0.178817 8 H 0.187773 9 C -0.215745 10 H 0.198478 11 H 0.148723 12 H 0.152963 13 C -0.340434 14 H 0.242202 15 H 0.136976 16 C -0.286572 17 H 0.152457 18 H 0.156863 19 C 0.627295 20 O -0.457590 21 O -0.452960 22 O -0.451620 23 C 0.605458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020981 2 C 0.013716 3 C 0.017717 4 C 0.065785 7 C 0.008956 9 C -0.017267 13 C 0.038743 16 C 0.022748 19 C 0.627295 20 O -0.457590 21 O -0.452960 22 O -0.451620 23 C 0.605458 Electronic spatial extent (au): = 1811.4192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8478 Y= -1.2848 Z= -1.3701 Tot= 4.2818 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.9483 YY= -82.3486 ZZ= -70.5686 XY= 2.9177 XZ= -0.6252 YZ= -0.5941 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6598 YY= -4.0601 ZZ= 7.7199 XY= 2.9177 XZ= -0.6252 YZ= -0.5941 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0209 YYY= -15.6232 ZZZ= -1.4589 XYY= -15.4608 XXY= 15.1265 XXZ= -7.2551 XZZ= 8.5186 YZZ= 2.5549 YYZ= -1.4578 XYZ= -0.7709 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.6354 YYYY= -824.6182 ZZZZ= -339.4574 XXXY= 33.5884 XXXZ= 12.1672 YYYX= 7.3147 YYYZ= 2.1599 ZZZX= -2.9065 ZZZY= -3.0246 XXYY= -354.2244 XXZZ= -246.7292 YYZZ= -180.4808 XXYZ= 0.1162 YYXZ= 1.8730 ZZXY= -4.7791 N-N= 8.369819519250D+02 E-N=-3.101072181957D+03 KE= 6.072257219694D+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 0.005509271 0.015881566 0.020196046 2 6 -0.027127247 -0.003715007 0.012896080 3 6 -0.007930501 -0.001185504 0.007868457 4 6 0.036872075 -0.017624258 -0.015796728 5 1 -0.006273854 -0.014635727 0.006685879 6 1 -0.009990912 0.007321000 -0.009340585 7 6 0.028069357 0.015152764 0.000093949 8 1 0.007201359 -0.004310736 -0.020232018 9 6 -0.002566216 0.002912210 0.014803708 10 1 -0.000617822 0.013174239 -0.014624888 11 1 -0.002967736 0.016104124 -0.001611329 12 1 0.001489533 -0.018044401 -0.003612168 13 6 -0.015879979 -0.025610007 0.022595367 14 1 -0.018405256 -0.009357530 0.041885386 15 1 -0.011547124 0.009899254 0.011454162 16 6 -0.004160940 0.011602710 -0.021672436 17 1 0.016422986 -0.009792962 0.005049664 18 1 -0.007281985 -0.006116154 0.014937437 19 6 0.046340476 -0.070715527 -0.033682149 20 8 -0.059704242 -0.007795392 -0.004771310 21 8 0.035710273 -0.055285407 -0.072420600 22 8 -0.035785976 0.075565008 0.040435490 23 6 0.032624459 0.076575737 -0.001137414 ------------------------------------------------------------------- Cartesian Forces: Max 0.076575737 RMS 0.026722618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091785188 RMS 0.021034316 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 --- 0.00451 0.00480 0.00524 0.00729 0.00760 Eigenvalues --- 0.00896 0.01414 0.01649 0.02049 0.02849 Eigenvalues --- 0.03258 0.03626 0.04050 0.04313 0.04485 Eigenvalues --- 0.05003 0.05092 0.05149 0.05247 0.05788 Eigenvalues --- 0.05857 0.06508 0.07233 0.07300 0.07511 Eigenvalues --- 0.07752 0.08610 0.08725 0.08995 0.11083 Eigenvalues --- 0.12103 0.15260 0.15999 0.16000 0.18690 Eigenvalues --- 0.21492 0.23154 0.24985 0.24987 0.25122 Eigenvalues --- 0.25301 0.25703 0.26659 0.28092 0.28733 Eigenvalues --- 0.28951 0.29052 0.30000 0.35876 0.36814 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.49181 0.80209 0.80209 RFO step: Lambda=-1.85760764D-01 EMin= 4.51087446D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.10787868 RMS(Int)= 0.00427361 Iteration 2 RMS(Cart)= 0.00549480 RMS(Int)= 0.00058223 Iteration 3 RMS(Cart)= 0.00002227 RMS(Int)= 0.00058200 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94911 -0.02127 0.00000 -0.03046 -0.03037 2.91874 R2 2.55518 -0.02164 0.00000 -0.01694 -0.01688 2.53829 R3 2.02201 0.01267 0.00000 0.01367 0.01367 2.03568 R4 2.84419 0.04371 0.00000 0.05278 0.05290 2.89709 R5 2.02201 0.01719 0.00000 0.01854 0.01854 2.04055 R6 2.93633 0.00827 0.00000 0.00790 0.00743 2.94376 R7 2.88940 -0.00785 0.00000 -0.00699 -0.00706 2.88233 R8 2.96333 0.06136 0.00000 0.08286 0.08290 3.04623 R9 2.02201 0.01628 0.00000 0.01756 0.01756 2.03956 R10 2.87925 0.04418 0.00000 0.05624 0.05649 2.93574 R11 2.02201 0.01083 0.00000 0.01168 0.01168 2.03369 R12 2.02201 0.01428 0.00000 0.01541 0.01541 2.03741 R13 2.85181 0.04025 0.00000 0.05196 0.05193 2.90374 R14 2.89854 -0.00743 0.00000 -0.01017 -0.01001 2.88853 R15 2.02201 0.01795 0.00000 0.01936 0.01936 2.04137 R16 2.89102 0.02168 0.00000 0.02743 0.02703 2.91804 R17 2.02201 -0.02724 0.00000 -0.02938 -0.02938 1.99263 R18 2.02201 0.01812 0.00000 0.01955 0.01955 2.04155 R19 2.91585 0.00809 0.00000 0.00762 0.00720 2.92305 R20 2.02201 0.01815 0.00000 0.01958 0.01958 2.04159 R21 2.02201 0.01635 0.00000 0.01764 0.01764 2.03965 R22 2.74862 -0.03872 0.00000 -0.04257 -0.04202 2.70660 R23 2.37803 -0.09179 0.00000 -0.05592 -0.05592 2.32211 R24 2.74392 -0.04492 0.00000 -0.04832 -0.04813 2.69579 R25 2.37803 -0.08211 0.00000 -0.05003 -0.05003 2.32800 A1 1.98019 0.00091 0.00000 -0.00350 -0.00439 1.97580 A2 2.15187 -0.00517 0.00000 -0.00651 -0.00609 2.14579 A3 2.15108 0.00425 0.00000 0.00993 0.01036 2.16145 A4 1.76524 -0.01227 0.00000 -0.02359 -0.02299 1.74226 A5 1.96314 0.00168 0.00000 -0.00455 -0.00493 1.95821 A6 1.84484 -0.01697 0.00000 -0.02962 -0.02901 1.81583 A7 1.95399 -0.00893 0.00000 -0.01189 -0.01263 1.94136 A8 2.04393 0.04080 0.00000 0.07197 0.07134 2.11527 A9 1.88846 -0.00535 0.00000 -0.00557 -0.00623 1.88223 A10 1.97448 -0.01944 0.00000 -0.03868 -0.03749 1.93698 A11 1.94119 0.00943 0.00000 0.00452 0.00408 1.94527 A12 1.92716 -0.03404 0.00000 -0.06115 -0.05996 1.86721 A13 1.91974 -0.01046 0.00000 -0.01418 -0.01620 1.90354 A14 1.73499 0.05241 0.00000 0.10274 0.10211 1.83710 A15 1.95785 0.00509 0.00000 0.01464 0.01323 1.97108 A16 1.93301 0.01940 0.00000 0.02863 0.02754 1.96055 A17 2.17466 -0.00602 0.00000 -0.00789 -0.00736 2.16730 A18 2.17548 -0.01340 0.00000 -0.02079 -0.02027 2.15522 A19 1.80291 -0.01425 0.00000 -0.02770 -0.02767 1.77524 A20 1.86078 0.00040 0.00000 0.00819 0.00799 1.86876 A21 2.08248 0.02790 0.00000 0.04407 0.04460 2.12708 A22 1.99400 0.01198 0.00000 0.01654 0.01656 2.01056 A23 1.95146 -0.01336 0.00000 -0.03061 -0.03003 1.92143 A24 1.77855 -0.00969 0.00000 -0.00505 -0.00619 1.77236 A25 1.95337 -0.02175 0.00000 -0.03489 -0.03554 1.91783 A26 1.98475 0.00175 0.00000 0.00312 0.00417 1.98892 A27 1.86495 0.04944 0.00000 0.09939 0.10007 1.96502 A28 1.90996 0.00941 0.00000 0.00753 0.00671 1.91667 A29 1.79505 -0.00553 0.00000 0.00129 0.00113 1.79618 A30 1.94648 -0.03441 0.00000 -0.07723 -0.07754 1.86894 A31 1.82450 0.01174 0.00000 0.02663 0.02683 1.85132 A32 2.01887 0.00443 0.00000 0.00503 0.00507 2.02394 A33 1.86810 -0.00726 0.00000 -0.00512 -0.00578 1.86232 A34 1.90816 -0.00930 0.00000 -0.02093 -0.02106 1.88710 A35 1.94588 -0.01096 0.00000 -0.02712 -0.02700 1.91887 A36 1.89810 0.01046 0.00000 0.01969 0.02003 1.91813 A37 1.91002 0.00842 0.00000 0.01234 0.01077 1.92079 A38 2.00521 0.00598 0.00000 0.01052 0.01083 2.01604 A39 1.81364 -0.01315 0.00000 -0.02263 -0.02212 1.79153 A40 1.89336 -0.00357 0.00000 0.00100 0.00138 1.89473 A41 1.92645 0.00229 0.00000 0.00113 0.00151 1.92797 A42 1.91401 -0.00006 0.00000 -0.00315 -0.00335 1.91066 A43 1.97052 0.00505 0.00000 0.00690 0.00676 1.97728 A44 2.15600 0.01419 0.00000 0.01934 0.01897 2.17497 A45 2.15629 -0.01960 0.00000 -0.02735 -0.02765 2.12865 A46 1.78925 0.02920 0.00000 0.04001 0.04038 1.82964 A47 1.96280 -0.00902 0.00000 -0.01172 -0.01244 1.95036 A48 2.15989 0.04398 0.00000 0.06052 0.06070 2.22059 A49 2.16009 -0.03476 0.00000 -0.04803 -0.04785 2.11223 D1 -1.31837 -0.01017 0.00000 -0.00706 -0.00696 -1.32533 D2 2.87746 0.00677 0.00000 0.02290 0.02302 2.90048 D3 0.82025 0.02280 0.00000 0.05033 0.05030 0.87055 D4 1.81466 -0.01213 0.00000 -0.01660 -0.01661 1.79806 D5 -0.27269 0.00481 0.00000 0.01335 0.01337 -0.25932 D6 -2.32991 0.02084 0.00000 0.04079 0.04066 -2.28925 D7 0.29876 -0.00554 0.00000 -0.02253 -0.02284 0.27592 D8 -2.83435 -0.00313 0.00000 -0.01490 -0.01511 -2.84946 D9 -2.83427 -0.00353 0.00000 -0.01290 -0.01300 -2.84727 D10 0.31580 -0.00111 0.00000 -0.00527 -0.00527 0.31053 D11 -0.91598 0.00237 0.00000 0.01025 0.00992 -0.90606 D12 1.19106 0.00923 0.00000 0.01926 0.01877 1.20983 D13 -3.09400 0.01334 0.00000 0.04465 0.04433 -3.04967 D14 1.17790 -0.00686 0.00000 -0.01421 -0.01409 1.16380 D15 -2.99824 0.00000 0.00000 -0.00520 -0.00525 -3.00349 D16 -1.00012 0.00411 0.00000 0.02019 0.02031 -0.97981 D17 -2.90998 0.01265 0.00000 0.02925 0.02958 -2.88040 D18 -0.80293 0.01951 0.00000 0.03826 0.03843 -0.76451 D19 1.19519 0.02362 0.00000 0.06365 0.06399 1.25918 D20 -1.16071 -0.00314 0.00000 -0.00475 -0.00425 -1.16496 D21 2.98800 -0.00921 0.00000 -0.02307 -0.02251 2.96549 D22 0.89691 -0.00353 0.00000 -0.00967 -0.00931 0.88761 D23 0.78844 -0.00886 0.00000 -0.01703 -0.01752 0.77092 D24 -1.34603 -0.01492 0.00000 -0.03534 -0.03578 -1.38182 D25 2.84606 -0.00925 0.00000 -0.02195 -0.02258 2.82348 D26 3.01588 0.00700 0.00000 0.01977 0.01991 3.03580 D27 0.88141 0.00094 0.00000 0.00145 0.00165 0.88306 D28 -1.20967 0.00661 0.00000 0.01485 0.01485 -1.19482 D29 0.71203 0.02491 0.00000 0.05603 0.05645 0.76848 D30 -2.43805 0.02254 0.00000 0.04848 0.04885 -2.38919 D31 2.88289 0.00357 0.00000 0.01123 0.01097 2.89387 D32 -0.26718 0.00120 0.00000 0.00368 0.00338 -0.26381 D33 -1.21491 -0.00806 0.00000 -0.01160 -0.01186 -1.22677 D34 1.91820 -0.01043 0.00000 -0.01916 -0.01945 1.89874 D35 -0.74777 -0.00635 0.00000 -0.02481 -0.02422 -0.77199 D36 1.42770 -0.00993 0.00000 -0.04050 -0.04031 1.38740 D37 -2.70012 -0.01664 0.00000 -0.06450 -0.06276 -2.76288 D38 -2.93027 0.00382 0.00000 0.00903 0.00869 -2.92158 D39 -0.75480 0.00024 0.00000 -0.00666 -0.00740 -0.76220 D40 1.40056 -0.00647 0.00000 -0.03066 -0.02985 1.37071 D41 1.29574 -0.02412 0.00000 -0.05341 -0.05370 1.24204 D42 -2.81197 -0.02770 0.00000 -0.06910 -0.06979 -2.88176 D43 -0.65661 -0.03441 0.00000 -0.09310 -0.09224 -0.74884 D44 2.87024 0.00273 0.00000 0.01763 0.01682 2.88705 D45 -1.31389 0.00196 0.00000 0.01319 0.01255 -1.30133 D46 0.80417 0.01286 0.00000 0.03797 0.03740 0.84157 D47 0.79132 0.01121 0.00000 0.03269 0.03409 0.82541 D48 2.89039 0.01043 0.00000 0.02825 0.02982 2.92021 D49 -1.27474 0.02134 0.00000 0.05303 0.05467 -1.22007 D50 -1.23706 -0.00685 0.00000 -0.01176 -0.01247 -1.24952 D51 0.86201 -0.00762 0.00000 -0.01620 -0.01673 0.84527 D52 2.98006 0.00328 0.00000 0.00858 0.00811 2.98817 D53 -0.25170 0.00292 0.00000 0.00784 0.00843 -0.24327 D54 -2.46816 0.00959 0.00000 0.02394 0.02391 -2.44425 D55 1.74410 0.04792 0.00000 0.10889 0.10929 1.85339 D56 1.72808 -0.00789 0.00000 -0.01210 -0.01162 1.71646 D57 -0.48838 -0.00122 0.00000 0.00400 0.00386 -0.48452 D58 -2.55930 0.03711 0.00000 0.08895 0.08924 -2.47007 D59 -2.44751 -0.02422 0.00000 -0.04396 -0.04366 -2.49117 D60 1.61921 -0.01755 0.00000 -0.02786 -0.02818 1.59104 D61 -0.45171 0.02078 0.00000 0.05709 0.05720 -0.39451 D62 -1.64062 -0.02465 0.00000 -0.07773 -0.07794 -1.71857 D63 1.52927 -0.01031 0.00000 -0.03463 -0.03450 1.49478 D64 2.53787 -0.01510 0.00000 -0.04695 -0.04695 2.49092 D65 -0.57542 -0.00076 0.00000 -0.00385 -0.00350 -0.57892 D66 0.40088 -0.01672 0.00000 -0.04812 -0.04812 0.35276 D67 -2.71241 -0.00237 0.00000 -0.00501 -0.00467 -2.71708 D68 2.47132 -0.02376 0.00000 -0.05093 -0.04952 2.42180 D69 -0.64049 -0.03047 0.00000 -0.07768 -0.07654 -0.71703 D70 0.41217 -0.01742 0.00000 -0.05392 -0.05420 0.35797 D71 -2.69964 -0.02413 0.00000 -0.08067 -0.08122 -2.78086 D72 -1.63300 -0.00953 0.00000 -0.02801 -0.02911 -1.66211 D73 1.53836 -0.01624 0.00000 -0.05476 -0.05613 1.48224 D74 0.32624 -0.01955 0.00000 -0.04556 -0.04552 0.28072 D75 2.52627 -0.00883 0.00000 -0.02341 -0.02349 2.50278 D76 -1.65945 -0.00975 0.00000 -0.02597 -0.02582 -1.68528 D77 -1.65908 -0.02383 0.00000 -0.06055 -0.06047 -1.71954 D78 0.54095 -0.01311 0.00000 -0.03840 -0.03843 0.50252 D79 2.63842 -0.01404 0.00000 -0.04095 -0.04077 2.59765 D80 2.51888 -0.01226 0.00000 -0.03045 -0.03042 2.48846 D81 -1.56428 -0.00154 0.00000 -0.00830 -0.00839 -1.57267 D82 0.53319 -0.00247 0.00000 -0.01085 -0.01072 0.52247 D83 -0.15205 0.00468 0.00000 0.01379 0.01370 -0.13835 D84 2.96123 -0.00903 0.00000 -0.02845 -0.02759 2.93365 D85 -0.16485 0.00393 0.00000 0.02019 0.02104 -0.14380 D86 2.94697 0.01221 0.00000 0.04910 0.04826 2.99523 Item Value Threshold Converged? Maximum Force 0.091785 0.000450 NO RMS Force 0.021034 0.000300 NO Maximum Displacement 0.593597 0.001800 NO RMS Displacement 0.106827 0.001200 NO Predicted change in Energy=-9.856703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512094 0.796099 -1.079078 2 6 0 0.977691 0.642684 -0.701472 3 6 0 0.173863 3.069369 -0.857201 4 6 0 -0.961663 2.056060 -0.958282 5 1 0 -1.117492 -0.026675 -1.421084 6 1 0 -2.002911 2.325393 -0.920440 7 6 0 1.627963 1.244473 -1.952598 8 1 0 1.143736 0.689054 -2.739647 9 6 0 1.328777 2.751568 -1.935957 10 1 0 1.100356 3.090653 -2.935843 11 1 0 -0.181756 4.077167 -1.008023 12 1 0 1.261380 -0.391135 -0.572118 13 6 0 0.842602 2.864621 0.529993 14 1 0 1.763249 3.377045 0.488744 15 1 0 0.289629 3.235109 1.380935 16 6 0 1.090679 1.345626 0.684082 17 1 0 2.026471 1.201043 1.204243 18 1 0 0.291613 0.887968 1.247112 19 6 0 3.142512 1.235408 -2.158779 20 8 0 3.769573 2.473635 -1.805242 21 8 0 2.891538 4.485934 -1.067806 22 8 0 3.774523 0.303286 -2.650382 23 6 0 2.689596 3.369271 -1.547309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544533 0.000000 3 C 2.384852 2.561091 0.000000 4 C 1.343207 2.413437 1.525265 0.000000 5 H 1.077233 2.314233 3.401624 2.139217 0.000000 6 H 2.141598 3.429788 2.301271 1.076183 2.562583 7 C 2.354553 1.533075 2.577702 2.890243 3.071783 8 H 2.347492 2.045453 3.185931 3.078096 2.713674 9 C 2.819026 2.468725 1.611998 2.585672 3.737374 10 H 3.363413 3.316626 2.275872 3.038594 4.114739 11 H 3.298420 3.637851 1.079291 2.166934 4.229389 12 H 2.193569 1.079812 3.638551 3.328634 2.551982 13 C 2.950100 2.543965 1.553525 2.474693 4.001032 14 H 3.781076 3.083901 2.105322 3.356193 4.850920 15 H 3.555727 3.395662 2.247249 2.903072 4.524437 16 C 2.445321 1.557772 2.487447 2.722900 3.345288 17 H 3.438292 2.245764 3.342506 3.786359 4.275996 18 H 2.462833 2.080349 3.033234 2.792651 3.153002 19 C 3.835999 2.676100 3.724297 4.354184 4.503852 20 O 4.655546 3.516431 3.766006 4.824552 5.502957 21 O 5.019932 4.309011 3.071932 4.556692 6.046550 22 O 4.592053 3.425742 4.881748 5.326057 5.054885 23 C 4.134159 3.328713 2.625853 3.924688 5.103166 6 7 8 9 10 6 H 0.000000 7 C 3.926447 0.000000 8 H 3.986039 1.078153 0.000000 9 C 3.508995 1.536596 2.221289 0.000000 10 H 3.778589 2.157202 2.409990 1.080244 0.000000 11 H 2.528436 3.491627 4.029238 2.213590 2.516647 12 H 4.261039 2.171479 2.424630 3.426541 4.211410 13 C 3.239053 3.066746 3.938822 2.515960 3.482750 14 H 4.156409 3.244428 4.246363 2.541488 3.499892 15 H 3.373374 4.106850 4.918445 3.509333 4.394624 16 C 3.620046 2.692766 3.486520 2.982946 4.018590 17 H 4.691947 3.182192 4.073773 3.570961 4.644204 18 H 3.468330 3.485839 4.081658 3.831533 4.796144 19 C 5.403418 1.528545 2.151980 2.374453 2.866385 20 O 5.841782 2.473670 3.309511 2.460044 2.963729 21 O 5.352129 3.589784 4.501796 2.490769 2.940188 22 O 6.360846 2.445497 2.660419 3.533577 3.873251 23 C 4.847914 2.409583 3.315859 1.544161 2.128695 11 12 13 14 15 11 H 0.000000 12 H 4.715758 0.000000 13 C 2.210219 3.462653 0.000000 14 H 2.552161 3.946705 1.054453 0.000000 15 H 2.576507 4.231827 1.080344 1.728499 0.000000 16 C 3.455955 2.150236 1.546813 2.148760 2.167356 17 H 4.247644 2.505165 2.150268 2.305691 2.680534 18 H 3.934552 2.426139 2.173707 2.989371 2.350953 19 C 4.522233 2.949880 3.895307 3.674010 4.966621 20 O 4.338187 4.002316 3.764751 3.178655 4.779286 21 O 3.100935 5.166132 3.062639 2.219351 3.785608 22 O 5.708911 3.334260 5.027065 4.831907 6.082072 23 C 3.006096 4.139016 2.825109 2.236893 3.788464 16 17 18 19 20 16 C 0.000000 17 H 1.080361 0.000000 18 H 1.079334 1.763403 0.000000 19 C 3.507709 3.543536 4.455158 0.000000 20 O 3.826958 3.703362 4.891565 1.432271 0.000000 21 O 4.021658 4.086692 5.006377 3.437896 2.316053 22 O 4.405467 4.326637 5.259561 1.228806 2.329100 23 C 3.410393 3.565387 4.440268 2.265480 1.426549 21 22 23 21 O 0.000000 22 O 4.558372 0.000000 23 C 1.231925 3.434254 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 -2.006229 -1.343718 -0.464284 2 6 0 -0.817426 -1.283229 0.519927 3 6 0 -1.380025 0.953864 -0.592766 4 6 0 -2.411652 -0.132373 -0.879591 5 1 0 -2.448037 -2.269531 -0.793082 6 1 0 -3.361500 0.059598 -1.347678 7 6 0 0.319967 -0.979397 -0.462082 8 1 0 0.184988 -1.753978 -1.199793 9 6 0 0.104932 0.454134 -0.971860 10 1 0 0.328672 0.504865 -2.027461 11 1 0 -1.597542 1.859003 -1.138914 12 1 0 -0.657367 -2.224320 1.024628 13 6 0 -1.359766 1.165436 0.946151 14 1 0 -0.485032 1.716511 1.153583 15 1 0 -2.200978 1.701555 1.360979 16 6 0 -1.262814 -0.239140 1.586774 17 1 0 -0.636082 -0.174313 2.464375 18 1 0 -2.242371 -0.593359 1.869543 19 6 0 1.780717 -0.929208 -0.014710 20 8 0 2.254906 0.401299 0.222558 21 8 0 1.235103 2.465071 -0.032297 22 8 0 2.520204 -1.907308 0.065547 23 6 0 1.204553 1.250544 -0.236334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2863595 0.8658924 0.6491045 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3040095554 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998774 -0.016971 0.025132 0.039134 Ang= -5.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.711873646 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0094 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 0.001658118 0.006115903 0.015095703 2 6 -0.017459780 -0.007137726 0.003473161 3 6 0.002008862 -0.000485420 0.005216313 4 6 0.020395658 -0.006159889 -0.015938579 5 1 -0.004544620 -0.009473210 0.007784928 6 1 -0.006081412 0.005584622 -0.009760453 7 6 0.019448662 0.022000337 0.007009641 8 1 0.007147663 0.000150771 -0.015745614 9 6 -0.003995336 -0.004224277 0.022770949 10 1 -0.006423221 0.007989985 -0.007175788 11 1 -0.000944742 0.009582209 0.001079276 12 1 0.001039541 -0.010850711 -0.004191873 13 6 -0.011556575 -0.019391790 -0.008495273 14 1 0.020238078 0.013898419 0.009199254 15 1 -0.009707116 0.006357429 0.002485324 16 6 0.002972069 0.011645474 -0.015774752 17 1 0.009688304 -0.007993803 0.001830555 18 1 -0.002704498 -0.003050445 0.011280626 19 6 0.030828002 -0.044633251 -0.021285590 20 8 -0.045744037 -0.010450011 -0.001364614 21 8 -0.004363817 -0.048804489 -0.026222709 22 8 -0.018020763 0.041662893 0.024122509 23 6 0.016120958 0.047666980 0.014607008 ------------------------------------------------------------------- Cartesian Forces: Max 0.048804489 RMS 0.017043492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055159082 RMS 0.008359732 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= -5.42D-02 DEPred=-9.86D-02 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D-01 1.4059D+00 Trust test= 5.50D-01 RLast= 4.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00479 0.00538 0.00730 0.00810 Eigenvalues --- 0.00907 0.01441 0.01705 0.02064 0.02873 Eigenvalues --- 0.03101 0.03601 0.03987 0.04272 0.04803 Eigenvalues --- 0.04997 0.05071 0.05171 0.05514 0.06048 Eigenvalues --- 0.06344 0.06448 0.07201 0.07436 0.07503 Eigenvalues --- 0.07845 0.08255 0.09334 0.09684 0.11255 Eigenvalues --- 0.13813 0.15981 0.15998 0.16060 0.18638 Eigenvalues --- 0.22237 0.23509 0.24789 0.25091 0.25167 Eigenvalues --- 0.25623 0.26119 0.27968 0.28340 0.28793 Eigenvalues --- 0.28900 0.29723 0.34233 0.35335 0.36754 Eigenvalues --- 0.36921 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.48366 Eigenvalues --- 0.58942 0.70511 0.80405 RFO step: Lambda=-7.85606544D-02 EMin= 4.41194484D-03 Quartic linear search produced a step of 0.78785. Iteration 1 RMS(Cart)= 0.08994969 RMS(Int)= 0.00542675 Iteration 2 RMS(Cart)= 0.00632704 RMS(Int)= 0.00197024 Iteration 3 RMS(Cart)= 0.00002212 RMS(Int)= 0.00197014 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00197014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91874 -0.00437 -0.02392 -0.00425 -0.02769 2.89106 R2 2.53829 0.00066 -0.01330 0.02103 0.00880 2.54710 R3 2.03568 0.00732 0.01077 0.01608 0.02685 2.06253 R4 2.89709 0.01280 0.04168 0.02313 0.06409 2.96118 R5 2.04055 0.01016 0.01461 0.02270 0.03730 2.07785 R6 2.94376 0.00231 0.00585 0.00129 0.00670 2.95046 R7 2.88233 -0.00244 -0.00557 0.00067 -0.00452 2.87782 R8 3.04623 -0.01073 0.06532 -0.12793 -0.06260 2.98363 R9 2.03956 0.00911 0.01383 0.01955 0.03338 2.07294 R10 2.93574 0.00266 0.04451 -0.02724 0.01765 2.95339 R11 2.03369 0.00694 0.00921 0.01631 0.02552 2.05921 R12 2.03741 0.00821 0.01214 0.01797 0.03011 2.06752 R13 2.90374 0.00694 0.04091 -0.01120 0.02639 2.93013 R14 2.88853 -0.00908 -0.00789 -0.03649 -0.04568 2.84285 R15 2.04137 0.01051 0.01525 0.02333 0.03858 2.07994 R16 2.91804 -0.01139 0.02129 -0.07319 -0.05303 2.86501 R17 1.99263 0.02407 -0.02315 0.11536 0.09221 2.08484 R18 2.04155 0.00911 0.01540 0.01787 0.03327 2.07483 R19 2.92305 0.00465 0.00568 0.01436 0.02005 2.94310 R20 2.04159 0.01035 0.01543 0.02253 0.03796 2.07954 R21 2.03965 0.00917 0.01390 0.01974 0.03364 2.07328 R22 2.70660 -0.02212 -0.03311 -0.04770 -0.07819 2.62841 R23 2.32211 -0.05053 -0.04406 -0.04154 -0.08560 2.23651 R24 2.69579 -0.01963 -0.03792 -0.03158 -0.06689 2.62889 R25 2.32800 -0.05516 -0.03942 -0.05637 -0.09578 2.23222 A1 1.97580 -0.00056 -0.00346 0.00707 -0.00378 1.97202 A2 2.14579 -0.00281 -0.00480 -0.02144 -0.02363 2.12215 A3 2.16145 0.00332 0.00816 0.01340 0.02434 2.18579 A4 1.74226 0.00101 -0.01811 0.03590 0.01678 1.75904 A5 1.95821 -0.00077 -0.00388 -0.01241 -0.01491 1.94330 A6 1.81583 0.00013 -0.02285 0.00637 -0.01684 1.79899 A7 1.94136 0.00209 -0.00995 0.02403 0.01322 1.95458 A8 2.11527 -0.00461 0.05621 -0.08589 -0.02957 2.08570 A9 1.88223 0.00190 -0.00491 0.03085 0.02583 1.90806 A10 1.93698 -0.00504 -0.02954 -0.04668 -0.07550 1.86148 A11 1.94527 0.00279 0.00321 -0.00148 0.00211 1.94737 A12 1.86721 0.00173 -0.04724 0.05244 0.00477 1.87198 A13 1.90354 -0.00049 -0.01276 0.01120 -0.00602 1.89752 A14 1.83710 0.00107 0.08045 -0.02335 0.05807 1.89516 A15 1.97108 -0.00032 0.01043 0.00546 0.01466 1.98574 A16 1.96055 0.00647 0.02170 0.03788 0.05237 2.01292 A17 2.16730 -0.00031 -0.00580 -0.00182 -0.00517 2.16213 A18 2.15522 -0.00622 -0.01597 -0.03698 -0.05041 2.10481 A19 1.77524 0.00480 -0.02180 0.06026 0.03724 1.81248 A20 1.86876 -0.00479 0.00629 -0.00316 0.00488 1.87364 A21 2.12708 0.00031 0.03513 -0.04709 -0.01373 2.11334 A22 2.01056 -0.00114 0.01305 -0.03566 -0.02340 1.98715 A23 1.92143 -0.00541 -0.02366 -0.04429 -0.06454 1.85689 A24 1.77236 0.00577 -0.00488 0.06170 0.05470 1.82706 A25 1.91783 0.00618 -0.02800 0.04981 0.01769 1.93552 A26 1.98892 -0.00231 0.00328 -0.02867 -0.02373 1.96518 A27 1.96502 0.00033 0.07884 -0.00392 0.07956 2.04458 A28 1.91667 -0.00105 0.00529 -0.01218 -0.00598 1.91069 A29 1.79618 -0.00318 0.00089 0.00817 0.00375 1.79993 A30 1.86894 -0.00022 -0.06109 -0.01116 -0.07358 1.79536 A31 1.85132 0.00230 0.02113 0.02734 0.04937 1.90069 A32 2.02394 -0.00225 0.00400 -0.04439 -0.03958 1.98437 A33 1.86232 -0.00151 -0.00455 0.01305 0.00563 1.86795 A34 1.88710 -0.00205 -0.01659 -0.02043 -0.03701 1.85009 A35 1.91887 0.00037 -0.02127 0.00550 -0.01498 1.90390 A36 1.91813 0.00320 0.01578 0.02090 0.03742 1.95555 A37 1.92079 0.00339 0.00849 0.01801 0.02278 1.94358 A38 2.01604 -0.00283 0.00853 -0.03466 -0.02685 1.98919 A39 1.79153 -0.00070 -0.01742 0.01380 -0.00268 1.78884 A40 1.89473 0.00337 0.00108 0.05477 0.05741 1.95214 A41 1.92797 -0.00223 0.00119 -0.02942 -0.02744 1.90053 A42 1.91066 -0.00142 -0.00264 -0.02810 -0.03122 1.87945 A43 1.97728 -0.01559 0.00532 -0.08864 -0.08674 1.89054 A44 2.17497 0.01812 0.01494 0.08003 0.09510 2.27007 A45 2.12865 -0.00264 -0.02178 0.00642 -0.01445 2.11420 A46 1.82964 0.02402 0.03182 0.09815 0.13149 1.96113 A47 1.95036 -0.00898 -0.00980 -0.03648 -0.04930 1.90105 A48 2.22059 0.00945 0.04782 0.00474 0.05354 2.27413 A49 2.11223 -0.00047 -0.03770 0.03179 -0.00502 2.10722 D1 -1.32533 0.00854 -0.00548 0.16235 0.15478 -1.17055 D2 2.90048 0.00588 0.01814 0.11982 0.13651 3.03700 D3 0.87055 0.00393 0.03963 0.08563 0.12274 0.99330 D4 1.79806 0.00567 -0.01308 0.10469 0.09098 1.88904 D5 -0.25932 0.00301 0.01054 0.06217 0.07272 -0.18660 D6 -2.28925 0.00106 0.03203 0.02798 0.05895 -2.23030 D7 0.27592 -0.00875 -0.01800 -0.16888 -0.18980 0.08612 D8 -2.84946 -0.00518 -0.01191 -0.10685 -0.11866 -2.96812 D9 -2.84727 -0.00577 -0.01024 -0.11021 -0.12267 -2.96994 D10 0.31053 -0.00221 -0.00415 -0.04818 -0.05152 0.25901 D11 -0.90606 -0.00208 0.00782 -0.03311 -0.02694 -0.93300 D12 1.20983 -0.00311 0.01478 -0.04556 -0.03287 1.17696 D13 -3.04967 0.00080 0.03493 0.00426 0.03607 -3.01361 D14 1.16380 -0.00157 -0.01110 -0.01826 -0.02936 1.13445 D15 -3.00349 -0.00259 -0.00414 -0.03071 -0.03529 -3.03878 D16 -0.97981 0.00132 0.01600 0.01912 0.03365 -0.94616 D17 -2.88040 -0.00092 0.02331 -0.02900 -0.00498 -2.88537 D18 -0.76451 -0.00194 0.03027 -0.04144 -0.01090 -0.77541 D19 1.25918 0.00196 0.05042 0.00838 0.05803 1.31721 D20 -1.16496 0.00260 -0.00335 0.03757 0.03579 -1.12917 D21 2.96549 -0.00253 -0.01773 -0.02431 -0.03988 2.92561 D22 0.88761 0.00116 -0.00733 0.01893 0.01269 0.90029 D23 0.77092 0.00168 -0.01380 0.04507 0.03057 0.80149 D24 -1.38182 -0.00345 -0.02819 -0.01681 -0.04510 -1.42692 D25 2.82348 0.00023 -0.01779 0.02643 0.00746 2.83094 D26 3.03580 0.00253 0.01569 0.03417 0.04976 3.08556 D27 0.88306 -0.00260 0.00130 -0.02772 -0.02591 0.85715 D28 -1.19482 0.00109 0.01170 0.01553 0.02665 -1.16817 D29 0.76848 0.00747 0.04447 0.12292 0.16909 0.93757 D30 -2.38919 0.00400 0.03849 0.06176 0.10092 -2.28827 D31 2.89387 0.00526 0.00865 0.10356 0.11349 3.00735 D32 -0.26381 0.00178 0.00266 0.04240 0.04532 -0.21848 D33 -1.22677 0.00780 -0.00934 0.14503 0.13652 -1.09025 D34 1.89874 0.00433 -0.01533 0.08387 0.06836 1.96710 D35 -0.77199 -0.00009 -0.01908 -0.03291 -0.04826 -0.82025 D36 1.38740 0.00163 -0.03176 -0.03128 -0.05994 1.32746 D37 -2.76288 -0.00019 -0.04945 -0.07143 -0.11631 -2.87919 D38 -2.92158 0.00007 0.00685 -0.00775 -0.00077 -2.92235 D39 -0.76220 0.00180 -0.00583 -0.00611 -0.01244 -0.77464 D40 1.37071 -0.00002 -0.02352 -0.04626 -0.06882 1.30189 D41 1.24204 0.00010 -0.04231 -0.00681 -0.05004 1.19201 D42 -2.88176 0.00182 -0.05498 -0.00517 -0.06171 -2.94347 D43 -0.74884 0.00000 -0.07267 -0.04532 -0.11809 -0.86693 D44 2.88705 -0.00218 0.01325 0.01266 0.02489 2.91195 D45 -1.30133 -0.00449 0.00989 -0.02064 -0.01152 -1.31285 D46 0.84157 -0.00300 0.02946 -0.01317 0.01447 0.85604 D47 0.82541 0.00226 0.02686 0.05293 0.08110 0.90652 D48 2.92021 -0.00005 0.02349 0.01964 0.04470 2.96490 D49 -1.22007 0.00144 0.04307 0.02710 0.07068 -1.14939 D50 -1.24952 0.00235 -0.00982 0.05113 0.04060 -1.20893 D51 0.84527 0.00004 -0.01318 0.01784 0.00419 0.84946 D52 2.98817 0.00153 0.00639 0.02531 0.03018 3.01835 D53 -0.24327 0.00226 0.00664 0.02501 0.03310 -0.21017 D54 -2.44425 0.00157 0.01884 0.03495 0.05523 -2.38902 D55 1.85339 0.00383 0.08610 0.04861 0.13896 1.99235 D56 1.71646 0.00449 -0.00915 0.07801 0.06919 1.78565 D57 -0.48452 0.00380 0.00304 0.08796 0.09132 -0.39320 D58 -2.47007 0.00606 0.07031 0.10161 0.17505 -2.29501 D59 -2.49117 0.00113 -0.03440 0.04695 0.01432 -2.47685 D60 1.59104 0.00044 -0.02220 0.05690 0.03645 1.62748 D61 -0.39451 0.00270 0.04506 0.07055 0.12017 -0.27434 D62 -1.71857 -0.00303 -0.06141 -0.09078 -0.15069 -1.86926 D63 1.49478 -0.00105 -0.02718 -0.05614 -0.08202 1.41276 D64 2.49092 -0.00505 -0.03699 -0.09911 -0.13557 2.35535 D65 -0.57892 -0.00307 -0.00276 -0.06448 -0.06690 -0.64582 D66 0.35276 -0.00440 -0.03791 -0.07128 -0.10675 0.24602 D67 -2.71708 -0.00242 -0.00368 -0.03664 -0.03807 -2.75515 D68 2.42180 -0.00113 -0.03902 -0.03670 -0.07100 2.35081 D69 -0.71703 0.00003 -0.06030 -0.05841 -0.11700 -0.83404 D70 0.35797 -0.00673 -0.04270 -0.09876 -0.13796 0.22001 D71 -2.78086 -0.00557 -0.06399 -0.12047 -0.18397 -2.96483 D72 -1.66211 -0.00403 -0.02293 -0.08430 -0.10503 -1.76714 D73 1.48224 -0.00287 -0.04422 -0.10601 -0.15103 1.33120 D74 0.28072 -0.00327 -0.03586 -0.04920 -0.08567 0.19505 D75 2.50278 -0.00210 -0.01851 -0.04161 -0.05946 2.44332 D76 -1.68528 -0.00308 -0.02034 -0.05958 -0.07955 -1.76483 D77 -1.71954 -0.00535 -0.04764 -0.09102 -0.13922 -1.85876 D78 0.50252 -0.00418 -0.03028 -0.08343 -0.11301 0.38951 D79 2.59765 -0.00516 -0.03212 -0.10140 -0.13310 2.46455 D80 2.48846 -0.00503 -0.02397 -0.08214 -0.10701 2.38145 D81 -1.57267 -0.00385 -0.00661 -0.07455 -0.08080 -1.65347 D82 0.52247 -0.00483 -0.00845 -0.09253 -0.10089 0.42157 D83 -0.13835 0.00064 0.01079 0.01604 0.02445 -0.11390 D84 2.93365 -0.00029 -0.02173 -0.01398 -0.03142 2.90223 D85 -0.14380 0.00251 0.01658 0.05084 0.06965 -0.07415 D86 2.99523 0.00145 0.03802 0.07097 0.11058 3.10582 Item Value Threshold Converged? Maximum Force 0.055159 0.000450 NO RMS Force 0.008360 0.000300 NO Maximum Displacement 0.639161 0.001800 NO RMS Displacement 0.090021 0.001200 NO Predicted change in Energy=-1.274970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507217 0.784736 -1.033310 2 6 0 0.972412 0.611626 -0.685074 3 6 0 0.209307 3.093631 -0.814328 4 6 0 -0.899983 2.074103 -1.036107 5 1 0 -1.129065 -0.063599 -1.324650 6 1 0 -1.939888 2.392207 -1.105579 7 6 0 1.647204 1.271957 -1.935701 8 1 0 1.193996 0.750155 -2.783844 9 6 0 1.325972 2.788123 -1.887898 10 1 0 1.051137 3.136917 -2.895001 11 1 0 -0.150097 4.119419 -0.962312 12 1 0 1.238683 -0.450627 -0.586414 13 6 0 0.801329 2.832529 0.608305 14 1 0 1.750014 3.386825 0.707869 15 1 0 0.157923 3.184508 1.425397 16 6 0 1.090792 1.305530 0.708551 17 1 0 2.037856 1.101615 1.230540 18 1 0 0.285460 0.828103 1.280570 19 6 0 3.135860 1.203890 -2.141639 20 8 0 3.670301 2.462725 -1.888062 21 8 0 2.976616 4.535577 -1.406035 22 8 0 3.805082 0.332086 -2.580722 23 6 0 2.686141 3.421621 -1.670708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529882 0.000000 3 C 2.427418 2.599882 0.000000 4 C 1.347865 2.401651 1.522875 0.000000 5 H 1.091442 2.298084 3.466954 2.169218 0.000000 6 H 2.154468 3.439300 2.279443 1.089687 2.595459 7 C 2.386048 1.566988 2.577504 2.817955 3.140823 8 H 2.441248 2.114977 3.215663 3.031859 2.861478 9 C 2.846834 2.511758 1.578870 2.488021 3.804836 10 H 3.380402 3.356646 2.244940 2.896883 4.178827 11 H 3.354503 3.693440 1.096955 2.179700 4.311300 12 H 2.184950 1.099552 3.697746 3.339218 2.510182 13 C 2.932686 2.575754 1.562865 2.484706 3.981243 14 H 3.859750 3.201045 2.185595 3.433246 4.932105 15 H 3.499508 3.425960 2.242156 2.900202 4.446268 16 C 2.420525 1.561316 2.508682 2.756397 3.306991 17 H 3.420939 2.246071 3.390163 3.835924 4.232742 18 H 2.446274 2.093447 3.086586 2.885270 3.095672 19 C 3.830939 2.674484 3.727948 4.274050 4.523670 20 O 4.582347 3.486023 3.678237 4.665227 5.452858 21 O 5.132721 4.464752 3.176055 4.606921 6.165685 22 O 4.603836 3.419890 4.865787 5.249580 5.106867 23 C 4.190105 3.435756 2.641150 3.883144 5.179027 6 7 8 9 10 6 H 0.000000 7 C 3.848544 0.000000 8 H 3.915882 1.094084 0.000000 9 C 3.381510 1.550559 2.230123 0.000000 10 H 3.564106 2.180282 2.393616 1.100658 0.000000 11 H 2.491413 3.505113 4.059126 2.192678 2.478621 12 H 4.295876 2.225929 2.504510 3.491558 4.270272 13 C 3.262752 3.102073 3.999642 2.551127 3.525366 14 H 4.230040 3.386990 4.410583 2.697454 3.678526 15 H 3.381478 4.144007 4.971643 3.535447 4.412021 16 C 3.695532 2.702368 3.537784 2.999156 4.042418 17 H 4.790148 3.194794 4.117147 3.616039 4.704907 18 H 3.618329 3.520760 4.165450 3.868272 4.832419 19 C 5.314954 1.504373 2.095027 2.418651 2.941125 20 O 5.664933 2.348003 3.141242 2.366804 2.885910 21 O 5.371808 3.563579 4.405168 2.451614 2.807265 22 O 6.278919 2.440460 2.652133 3.557823 3.943356 23 C 4.772756 2.402222 3.256117 1.516097 2.062326 11 12 13 14 15 11 H 0.000000 12 H 4.791172 0.000000 13 C 2.242349 3.521044 0.000000 14 H 2.633746 4.081994 1.103251 0.000000 15 H 2.582651 4.292976 1.097953 1.757991 0.000000 16 C 3.499937 2.186983 1.557422 2.183201 2.216906 17 H 4.324682 2.519813 2.216357 2.361826 2.812572 18 H 4.006618 2.455487 2.176186 3.003326 2.364294 19 C 4.548476 2.958958 3.957864 3.847788 5.051208 20 O 4.265804 4.011817 3.820943 3.358619 4.882293 21 O 3.185343 5.343634 3.419037 2.700513 4.217514 22 O 5.710217 3.343099 5.044268 4.936554 6.122668 23 C 3.005493 4.273773 3.015534 2.556398 4.004244 16 17 18 19 20 16 C 0.000000 17 H 1.100446 0.000000 18 H 1.097133 1.774317 0.000000 19 C 3.509447 3.547910 4.469620 0.000000 20 O 3.838667 3.774013 4.916235 1.390896 0.000000 21 O 4.296628 4.429999 5.310888 3.415642 2.238362 22 O 4.374275 4.270946 5.248175 1.183509 2.244452 23 C 3.561440 3.770933 4.604307 2.311354 1.391150 21 22 23 21 O 0.000000 22 O 4.442474 0.000000 23 C 1.181238 3.409602 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 -2.072645 -1.206116 -0.594050 2 6 0 -0.919326 -1.315063 0.405212 3 6 0 -1.313287 1.096752 -0.482103 4 6 0 -2.302279 0.059459 -0.996949 5 1 0 -2.579540 -2.091907 -0.980933 6 1 0 -3.171479 0.363175 -1.579759 7 6 0 0.294196 -0.917964 -0.503155 8 1 0 0.212838 -1.594352 -1.359251 9 6 0 0.127411 0.579548 -0.869040 10 1 0 0.356356 0.724342 -1.935843 11 1 0 -1.473938 2.075117 -0.951469 12 1 0 -0.823652 -2.338406 0.795893 13 6 0 -1.432991 1.118179 1.076023 14 1 0 -0.577231 1.676140 1.492575 15 1 0 -2.333841 1.627827 1.442395 16 6 0 -1.360592 -0.360586 1.559320 17 1 0 -0.762349 -0.462616 2.477295 18 1 0 -2.375862 -0.711509 1.782436 19 6 0 1.708618 -1.033273 -0.003902 20 8 0 2.192225 0.247969 0.239274 21 8 0 1.553864 2.378856 -0.009890 22 8 0 2.418180 -1.978117 0.063072 23 6 0 1.306652 1.236151 -0.178522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2821561 0.8544634 0.6462874 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3514738049 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.34D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999016 -0.033266 0.012665 0.026448 Ang= -5.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.735933160 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0091 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 -0.000934224 0.009646584 -0.001083943 2 6 -0.011478655 -0.008249627 -0.003249312 3 6 -0.000157726 0.000337135 -0.001814020 4 6 -0.002324923 -0.007156430 -0.000218028 5 1 -0.000934559 0.002411240 0.007388152 6 1 0.002273207 -0.000416150 -0.006677903 7 6 -0.008299188 -0.001176214 0.007505194 8 1 0.002641575 0.003089287 -0.002246851 9 6 -0.002474097 -0.007233527 -0.001953858 10 1 -0.007723820 0.000289492 0.003825019 11 1 0.002173712 -0.001803617 0.004664980 12 1 0.001391698 0.003904153 -0.003613933 13 6 0.014707695 -0.000571674 -0.007281038 14 1 -0.005047374 0.000083373 0.000016958 15 1 -0.002429370 -0.001975269 -0.005304796 16 6 0.001467770 0.000801211 0.000512273 17 1 -0.001241380 0.000758552 -0.004133986 18 1 0.005462111 0.000452510 0.004537989 19 6 -0.011770279 0.024594121 0.003716723 20 8 0.008562934 0.001877686 0.002414177 21 8 0.004684068 0.030129047 0.007262671 22 8 0.014529957 -0.022814924 -0.003055391 23 6 -0.003079131 -0.026976961 -0.001211079 ------------------------------------------------------------------- Cartesian Forces: Max 0.030129047 RMS 0.008102214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031186459 RMS 0.004427057 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 DE= -2.41D-02 DEPred=-1.27D-02 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-01 DXNew= 8.4853D-01 2.7207D+00 Trust test= 1.89D+00 RLast= 9.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00474 0.00503 0.00711 0.00750 Eigenvalues --- 0.00941 0.01502 0.01784 0.01962 0.02798 Eigenvalues --- 0.03070 0.03479 0.03894 0.04138 0.04676 Eigenvalues --- 0.05026 0.05078 0.05193 0.05571 0.05888 Eigenvalues --- 0.06067 0.06491 0.07276 0.07377 0.07686 Eigenvalues --- 0.07940 0.08362 0.09409 0.09740 0.10939 Eigenvalues --- 0.13154 0.15767 0.15945 0.16901 0.18898 Eigenvalues --- 0.22931 0.23348 0.24649 0.25144 0.25155 Eigenvalues --- 0.25661 0.26429 0.27832 0.28341 0.28748 Eigenvalues --- 0.29478 0.29888 0.32064 0.35169 0.36790 Eigenvalues --- 0.37083 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.47209 Eigenvalues --- 0.51223 0.79738 0.85471 RFO step: Lambda=-1.60352084D-02 EMin= 4.23901836D-03 Quartic linear search produced a step of -0.10419. Iteration 1 RMS(Cart)= 0.06862117 RMS(Int)= 0.00269760 Iteration 2 RMS(Cart)= 0.00323917 RMS(Int)= 0.00066548 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00066541 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89106 0.00153 0.00288 0.00601 0.00877 2.89983 R2 2.54710 -0.00585 -0.00092 -0.00914 -0.01020 2.53689 R3 2.06253 -0.00332 -0.00280 -0.00790 -0.01070 2.05183 R4 2.96118 -0.00446 -0.00668 -0.00743 -0.01446 2.94672 R5 2.07785 -0.00376 -0.00389 -0.00921 -0.01309 2.06476 R6 2.95046 -0.00127 -0.00070 -0.00994 -0.01082 2.93964 R7 2.87782 0.00196 0.00047 0.00090 0.00138 2.87920 R8 2.98363 -0.01057 0.00652 -0.04595 -0.03881 2.94482 R9 2.07294 -0.00303 -0.00348 -0.00766 -0.01114 2.06181 R10 2.95339 -0.00804 -0.00184 -0.01773 -0.01957 2.93382 R11 2.05921 -0.00186 -0.00266 -0.00475 -0.00741 2.05180 R12 2.06752 -0.00082 -0.00314 -0.00298 -0.00612 2.06140 R13 2.93013 -0.00781 -0.00275 -0.01899 -0.02176 2.90837 R14 2.84285 0.00635 0.00476 0.01803 0.02338 2.86623 R15 2.07994 -0.00148 -0.00402 -0.00464 -0.00866 2.07128 R16 2.86501 0.00634 0.00553 0.01190 0.01684 2.88185 R17 2.08484 -0.00429 -0.00961 -0.00432 -0.01393 2.07091 R18 2.07483 -0.00316 -0.00347 -0.00815 -0.01162 2.06321 R19 2.94310 -0.00422 -0.00209 -0.00841 -0.01063 2.93247 R20 2.07954 -0.00317 -0.00395 -0.00810 -0.01206 2.06748 R21 2.07328 -0.00184 -0.00350 -0.00526 -0.00877 2.06452 R22 2.62841 0.00590 0.00815 0.01491 0.02355 2.65196 R23 2.23651 0.02616 0.00892 0.03245 0.04137 2.27788 R24 2.62889 0.00451 0.00697 0.01181 0.01863 2.64752 R25 2.23222 0.03119 0.00998 0.03645 0.04643 2.27865 A1 1.97202 0.00150 0.00039 0.01198 0.01121 1.98323 A2 2.12215 0.00048 0.00246 -0.00220 0.00095 2.12310 A3 2.18579 -0.00197 -0.00254 -0.01031 -0.01218 2.17360 A4 1.75904 0.00242 -0.00175 0.04297 0.04131 1.80035 A5 1.94330 0.00121 0.00155 0.01972 0.02124 1.96454 A6 1.79899 0.00248 0.00175 0.01678 0.01980 1.81879 A7 1.95458 0.00105 -0.00138 -0.01307 -0.01534 1.93924 A8 2.08570 -0.00800 0.00308 -0.06688 -0.06487 2.02084 A9 1.90806 0.00155 -0.00269 0.01177 0.00698 1.91505 A10 1.86148 0.00257 0.00787 -0.00521 0.00272 1.86421 A11 1.94737 -0.00046 -0.00022 -0.00021 -0.00036 1.94701 A12 1.87198 0.00397 -0.00050 0.03073 0.03071 1.90268 A13 1.89752 0.00200 0.00063 0.01672 0.01765 1.91516 A14 1.89516 -0.00757 -0.00605 -0.02914 -0.03602 1.85915 A15 1.98574 -0.00055 -0.00153 -0.01358 -0.01514 1.97060 A16 2.01292 -0.00140 -0.00546 -0.00369 -0.01017 2.00274 A17 2.16213 0.00033 0.00054 0.00087 0.00205 2.16418 A18 2.10481 0.00108 0.00525 0.00151 0.00735 2.11216 A19 1.81248 0.00208 -0.00388 0.02633 0.02305 1.83553 A20 1.87364 0.00120 -0.00051 0.01416 0.01194 1.88558 A21 2.11334 -0.00402 0.00143 -0.03534 -0.03256 2.08079 A22 1.98715 -0.00244 0.00244 -0.01532 -0.01311 1.97404 A23 1.85689 0.00221 0.00672 0.00951 0.01567 1.87256 A24 1.82706 0.00061 -0.00570 -0.00180 -0.00695 1.82011 A25 1.93552 0.00192 -0.00184 0.00428 0.00294 1.93846 A26 1.96518 -0.00224 0.00247 -0.02996 -0.02731 1.93787 A27 2.04458 -0.00504 -0.00829 -0.01921 -0.02757 2.01701 A28 1.91069 0.00001 0.00062 0.00764 0.00746 1.91815 A29 1.79993 0.00145 -0.00039 0.01700 0.01662 1.81655 A30 1.79536 0.00440 0.00767 0.02603 0.03343 1.82880 A31 1.90069 -0.00211 -0.00514 -0.00026 -0.00637 1.89432 A32 1.98437 -0.00242 0.00412 -0.03283 -0.02812 1.95624 A33 1.86795 0.00307 -0.00059 0.02594 0.02499 1.89294 A34 1.85009 0.00119 0.00386 0.00090 0.00457 1.85466 A35 1.90390 0.00229 0.00156 0.01677 0.01841 1.92231 A36 1.95555 -0.00194 -0.00390 -0.00911 -0.01282 1.94273 A37 1.94358 -0.00215 -0.00237 -0.01337 -0.01646 1.92712 A38 1.98919 -0.00071 0.00280 -0.01272 -0.00909 1.98010 A39 1.78884 0.00298 0.00028 0.03100 0.03104 1.81988 A40 1.95214 0.00200 -0.00598 0.00908 0.00258 1.95472 A41 1.90053 -0.00056 0.00286 0.00317 0.00676 1.90728 A42 1.87945 -0.00152 0.00325 -0.01499 -0.01176 1.86769 A43 1.89054 0.00152 0.00904 0.01159 0.01929 1.90982 A44 2.27007 -0.00226 -0.00991 -0.00487 -0.01759 2.25248 A45 2.11420 0.00122 0.00151 0.00792 0.00663 2.12083 A46 1.96113 -0.00503 -0.01370 -0.01352 -0.02663 1.93450 A47 1.90105 0.00135 0.00514 0.00538 0.00998 1.91103 A48 2.27413 -0.00407 -0.00558 -0.01719 -0.02250 2.25162 A49 2.10722 0.00274 0.00052 0.01114 0.01199 2.11921 D1 -1.17055 0.00575 -0.01613 0.10990 0.09454 -1.07601 D2 3.03700 0.00267 -0.01422 0.09277 0.07856 3.11556 D3 0.99330 -0.00108 -0.01279 0.06057 0.04832 1.04162 D4 1.88904 0.00576 -0.00948 0.10275 0.09366 1.98269 D5 -0.18660 0.00268 -0.00758 0.08562 0.07768 -0.10893 D6 -2.23030 -0.00107 -0.00614 0.05342 0.04744 -2.18287 D7 0.08612 -0.00218 0.01978 -0.11048 -0.09053 -0.00441 D8 -2.96812 -0.00233 0.01236 -0.09333 -0.08125 -3.04937 D9 -2.96994 -0.00233 0.01278 -0.10352 -0.09039 -3.06033 D10 0.25901 -0.00249 0.00537 -0.08637 -0.08111 0.17789 D11 -0.93300 -0.00219 0.00281 -0.05785 -0.05552 -0.98852 D12 1.17696 -0.00337 0.00342 -0.05528 -0.05269 1.12427 D13 -3.01361 -0.00434 -0.00376 -0.07033 -0.07448 -3.08808 D14 1.13445 0.00103 0.00306 -0.01642 -0.01403 1.12042 D15 -3.03878 -0.00015 0.00368 -0.01386 -0.01119 -3.04997 D16 -0.94616 -0.00111 -0.00351 -0.02891 -0.03298 -0.97914 D17 -2.88537 -0.00344 0.00052 -0.07902 -0.07766 -2.96303 D18 -0.77541 -0.00462 0.00114 -0.07646 -0.07482 -0.85023 D19 1.31721 -0.00558 -0.00605 -0.09151 -0.09661 1.22060 D20 -1.12917 0.00238 -0.00373 0.04544 0.04183 -1.08733 D21 2.92561 0.00207 0.00416 0.05513 0.05954 2.98515 D22 0.90029 0.00240 -0.00132 0.06015 0.05914 0.95943 D23 0.80149 0.00340 -0.00319 0.07942 0.07502 0.87650 D24 -1.42692 0.00309 0.00470 0.08910 0.09272 -1.33420 D25 2.83094 0.00342 -0.00078 0.09412 0.09233 2.92327 D26 3.08556 -0.00102 -0.00518 0.00853 0.00291 3.08847 D27 0.85715 -0.00133 0.00270 0.01821 0.02062 0.87777 D28 -1.16817 -0.00100 -0.00278 0.02323 0.02022 -1.14795 D29 0.93757 -0.00087 -0.01762 0.07906 0.06073 0.99830 D30 -2.28827 -0.00076 -0.01052 0.06249 0.05150 -2.23676 D31 3.00735 0.00287 -0.01182 0.09598 0.08366 3.09102 D32 -0.21848 0.00299 -0.00472 0.07942 0.07444 -0.14405 D33 -1.09025 0.00467 -0.01422 0.10034 0.08613 -1.00411 D34 1.96710 0.00478 -0.00712 0.08377 0.07691 2.04401 D35 -0.82025 0.00103 0.00503 -0.03430 -0.02932 -0.84958 D36 1.32746 0.00084 0.00624 -0.04291 -0.03707 1.29039 D37 -2.87919 0.00115 0.01212 -0.04666 -0.03419 -2.91338 D38 -2.92235 -0.00097 0.00008 -0.04022 -0.04032 -2.96267 D39 -0.77464 -0.00116 0.00130 -0.04883 -0.04807 -0.82271 D40 1.30189 -0.00085 0.00717 -0.05258 -0.04519 1.25671 D41 1.19201 0.00326 0.00521 -0.01551 -0.01000 1.18200 D42 -2.94347 0.00308 0.00643 -0.02412 -0.01775 -2.96122 D43 -0.86693 0.00338 0.01230 -0.02787 -0.01487 -0.88180 D44 2.91195 0.00072 -0.00259 0.04296 0.03978 2.95172 D45 -1.31285 -0.00072 0.00120 0.02353 0.02437 -1.28848 D46 0.85604 -0.00256 -0.00151 0.00907 0.00731 0.86335 D47 0.90652 -0.00055 -0.00845 0.04774 0.03952 0.94604 D48 2.96490 -0.00199 -0.00466 0.02832 0.02412 2.98902 D49 -1.14939 -0.00383 -0.00736 0.01385 0.00706 -1.14233 D50 -1.20893 0.00270 -0.00423 0.05631 0.05174 -1.15718 D51 0.84946 0.00126 -0.00044 0.03689 0.03634 0.88580 D52 3.01835 -0.00058 -0.00314 0.02242 0.01928 3.03763 D53 -0.21017 0.00014 -0.00345 0.03380 0.03054 -0.17963 D54 -2.38902 0.00166 -0.00575 0.06365 0.05806 -2.33095 D55 1.99235 -0.00394 -0.01448 0.02389 0.00947 2.00182 D56 1.78565 0.00210 -0.00721 0.06650 0.05897 1.84463 D57 -0.39320 0.00362 -0.00951 0.09634 0.08650 -0.30670 D58 -2.29501 -0.00198 -0.01824 0.05659 0.03790 -2.25711 D59 -2.47685 0.00390 -0.00149 0.06911 0.06698 -2.40987 D60 1.62748 0.00542 -0.00380 0.09895 0.09451 1.72199 D61 -0.27434 -0.00018 -0.01252 0.05920 0.04591 -0.22843 D62 -1.86926 0.00166 0.01570 -0.02358 -0.00772 -1.87698 D63 1.41276 -0.00253 0.00855 -0.14657 -0.13734 1.27541 D64 2.35535 -0.00035 0.01413 -0.04370 -0.02984 2.32551 D65 -0.64582 -0.00454 0.00697 -0.16670 -0.15947 -0.80529 D66 0.24602 0.00110 0.01112 -0.02979 -0.01877 0.22724 D67 -2.75515 -0.00310 0.00397 -0.15278 -0.14840 -2.90355 D68 2.35081 0.00058 0.00740 -0.06151 -0.05552 2.29529 D69 -0.83404 0.00135 0.01219 -0.07943 -0.06763 -0.90167 D70 0.22001 0.00005 0.01437 -0.06826 -0.05505 0.16496 D71 -2.96483 0.00082 0.01917 -0.08617 -0.06716 -3.03199 D72 -1.76714 -0.00203 0.01094 -0.09182 -0.08226 -1.84940 D73 1.33120 -0.00127 0.01574 -0.10973 -0.09437 1.23684 D74 0.19505 0.00055 0.00893 -0.05168 -0.04351 0.15153 D75 2.44332 -0.00054 0.00619 -0.07254 -0.06702 2.37630 D76 -1.76483 -0.00156 0.00829 -0.08350 -0.07565 -1.84047 D77 -1.85876 0.00014 0.01451 -0.07451 -0.06047 -1.91923 D78 0.38951 -0.00095 0.01177 -0.09537 -0.08397 0.30554 D79 2.46455 -0.00197 0.01387 -0.10633 -0.09260 2.37195 D80 2.38145 -0.00162 0.01115 -0.08078 -0.06997 2.31148 D81 -1.65347 -0.00270 0.00842 -0.10163 -0.09347 -1.74694 D82 0.42157 -0.00372 0.01051 -0.11259 -0.10210 0.31947 D83 -0.11390 -0.00071 -0.00255 -0.01467 -0.01689 -0.13079 D84 2.90223 0.00270 0.00327 0.09395 0.09874 3.00097 D85 -0.07415 0.00111 -0.00726 0.05635 0.04851 -0.02564 D86 3.10582 0.00062 -0.01152 0.07305 0.06054 -3.11683 Item Value Threshold Converged? Maximum Force 0.031186 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.442117 0.001800 NO RMS Displacement 0.069342 0.001200 NO Predicted change in Energy=-1.232089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564174 0.802756 -1.012153 2 6 0 0.928281 0.593985 -0.722762 3 6 0 0.206299 3.084888 -0.826690 4 6 0 -0.926177 2.094336 -1.066851 5 1 0 -1.224374 -0.031341 -1.229726 6 1 0 -1.951607 2.433238 -1.178773 7 6 0 1.624530 1.276351 -1.939786 8 1 0 1.212734 0.779827 -2.819464 9 6 0 1.304102 2.780849 -1.890075 10 1 0 0.997605 3.130059 -2.882794 11 1 0 -0.133856 4.116114 -0.932913 12 1 0 1.198599 -0.462584 -0.656301 13 6 0 0.843338 2.798484 0.559832 14 1 0 1.770654 3.376475 0.643271 15 1 0 0.203432 3.126782 1.381282 16 6 0 1.149596 1.280226 0.655629 17 1 0 2.137648 1.087723 1.084203 18 1 0 0.417869 0.805447 1.313432 19 6 0 3.135737 1.219208 -2.055967 20 8 0 3.673503 2.484984 -1.776620 21 8 0 2.908461 4.599881 -1.429979 22 8 0 3.840384 0.285450 -2.346763 23 6 0 2.657250 3.440518 -1.646183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534522 0.000000 3 C 2.415813 2.595507 0.000000 4 C 1.342466 2.410075 1.523606 0.000000 5 H 1.085780 2.298254 3.452557 2.152661 0.000000 6 H 2.147371 3.447398 2.281485 1.085767 2.570139 7 C 2.423886 1.559338 2.553657 2.817307 3.214109 8 H 2.534621 2.124055 3.208951 3.061784 3.020721 9 C 2.859030 2.507236 1.558331 2.474498 3.838966 10 H 3.369687 3.331999 2.203580 2.841005 4.202889 11 H 3.342124 3.684791 1.091061 2.175614 4.298687 12 H 2.198883 1.092624 3.687581 3.349785 2.526971 13 C 2.904334 2.551877 1.552511 2.504617 3.935207 14 H 3.849141 3.212147 2.166337 3.441119 4.908311 15 H 3.423280 3.371567 2.208371 2.887095 4.339324 16 C 2.438542 1.555593 2.518708 2.817543 3.303105 17 H 3.431582 2.229678 3.371986 3.876509 4.231992 18 H 2.524433 2.109816 3.133806 3.022158 3.140832 19 C 3.866824 2.653526 3.684222 4.271223 4.610544 20 O 4.623009 3.496103 3.644688 4.670485 5.533551 21 O 5.162551 4.524209 3.156079 4.595004 6.210365 22 O 4.631298 3.348569 4.832603 5.256457 5.196143 23 C 4.211574 3.456123 2.608678 3.871535 5.224389 6 7 8 9 10 6 H 0.000000 7 C 3.834877 0.000000 8 H 3.929210 1.090846 0.000000 9 C 3.350586 1.539044 2.208212 0.000000 10 H 3.476651 2.172218 2.360907 1.096075 0.000000 11 H 2.489325 3.488548 4.062412 2.183304 2.460598 12 H 4.310749 2.202873 2.494606 3.471769 4.231401 13 C 3.311778 3.029066 3.953615 2.492922 3.461996 14 H 4.250268 3.332275 4.363988 2.643914 3.618212 15 H 3.417467 4.058707 4.916620 3.468849 4.337403 16 C 3.783112 2.638515 3.511504 2.959113 3.995676 17 H 4.863484 3.073008 4.023541 3.522470 4.605203 18 H 3.804630 3.501601 4.208717 3.866533 4.832001 19 C 5.303246 1.516744 2.115166 2.412702 2.984394 20 O 5.657028 2.384472 3.170247 2.390495 2.966508 21 O 5.327074 3.599199 4.404426 2.468711 2.814679 22 O 6.286840 2.461204 2.715216 3.587242 4.057157 23 C 4.740744 2.415850 3.246920 1.525010 2.092847 11 12 13 14 15 11 H 0.000000 12 H 4.776654 0.000000 13 C 2.217960 3.498536 0.000000 14 H 2.580423 4.093228 1.095880 0.000000 15 H 2.539299 4.245662 1.091805 1.750197 0.000000 16 C 3.494707 2.181960 1.551799 2.186350 2.198083 17 H 4.289480 2.512890 2.208372 2.359553 2.826165 18 H 4.038686 2.469269 2.172817 2.981498 2.332206 19 C 4.510383 2.922327 3.819897 3.715258 4.904277 20 O 4.227104 4.008544 3.683358 3.204912 4.735572 21 O 3.120385 5.399144 3.386608 2.662647 4.170178 22 O 5.698030 3.224321 4.872979 4.772685 5.932867 23 C 2.958962 4.282725 2.927284 2.455963 3.909629 16 17 18 19 20 16 C 0.000000 17 H 1.094065 0.000000 18 H 1.092494 1.757801 0.000000 19 C 3.361731 3.297595 4.348662 0.000000 20 O 3.706398 3.534897 4.792538 1.403359 0.000000 21 O 4.296915 4.387541 5.303497 3.445645 2.275574 22 O 4.152623 3.913372 5.037960 1.205402 2.278347 23 C 3.498318 3.641516 4.551676 2.308916 1.401010 21 22 23 21 O 0.000000 22 O 4.508136 0.000000 23 C 1.205808 3.441667 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 -2.184383 -1.078500 -0.582414 2 6 0 -0.958243 -1.333313 0.304383 3 6 0 -1.278892 1.151450 -0.373699 4 6 0 -2.339040 0.208990 -0.929784 5 1 0 -2.803054 -1.892998 -0.946775 6 1 0 -3.191818 0.590291 -1.483199 7 6 0 0.232416 -0.894299 -0.601781 8 1 0 0.138349 -1.494915 -1.507517 9 6 0 0.100713 0.616730 -0.862740 10 1 0 0.248151 0.825543 -1.928591 11 1 0 -1.424787 2.172884 -0.728385 12 1 0 -0.863749 -2.381524 0.597900 13 6 0 -1.269768 1.045093 1.175138 14 1 0 -0.385648 1.569375 1.555153 15 1 0 -2.134134 1.537131 1.625480 16 6 0 -1.209181 -0.455925 1.564180 17 1 0 -0.496000 -0.641192 2.372900 18 1 0 -2.190150 -0.775247 1.923732 19 6 0 1.651403 -1.064052 -0.093674 20 8 0 2.185969 0.193329 0.226714 21 8 0 1.605886 2.380396 -0.015111 22 8 0 2.296213 -2.074286 0.035323 23 6 0 1.321360 1.219683 -0.175626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2681172 0.8726001 0.6537006 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.5477366163 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 -0.023068 -0.016608 0.015963 Ang= -3.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.746568132 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0093 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 0.006374018 0.004993205 -0.005075664 2 6 -0.009774502 -0.003830101 0.001091744 3 6 -0.001400111 -0.001583355 -0.002160339 4 6 0.002463811 -0.003432581 0.006753924 5 1 -0.001337446 -0.000709206 0.004090487 6 1 -0.000033762 0.000250749 -0.003994933 7 6 -0.000340349 0.001804112 0.001523515 8 1 0.002137147 0.000821029 -0.003317535 9 6 0.001875877 -0.000090969 -0.006252738 10 1 -0.003587257 0.001692373 0.000606670 11 1 0.001716621 0.001749442 0.002613472 12 1 0.000070479 -0.000607396 -0.002568318 13 6 0.004979726 -0.000502678 -0.001213318 14 1 -0.001417772 0.001166118 0.001310637 15 1 -0.003151856 -0.000085936 -0.000559554 16 6 -0.001413735 0.000508766 -0.001277569 17 1 0.002420832 0.000195404 -0.002527285 18 1 0.002209586 -0.000866691 0.004158444 19 6 0.009067081 -0.008003051 0.005019998 20 8 -0.005812120 -0.000628519 -0.001371442 21 8 -0.002577670 -0.014762478 -0.001083250 22 8 -0.007950765 0.012149600 0.004743476 23 6 0.005482164 0.009772163 -0.000510422 ------------------------------------------------------------------- Cartesian Forces: Max 0.014762478 RMS 0.004314145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015198478 RMS 0.002197402 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.06D-02 DEPred=-1.23D-02 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 1.4270D+00 1.9311D+00 Trust test= 8.63D-01 RLast= 6.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00475 0.00582 0.00662 0.00750 Eigenvalues --- 0.00934 0.01486 0.01922 0.02090 0.02887 Eigenvalues --- 0.02985 0.03489 0.04049 0.04254 0.04674 Eigenvalues --- 0.04995 0.05048 0.05097 0.05535 0.05673 Eigenvalues --- 0.05703 0.06405 0.07429 0.07599 0.07749 Eigenvalues --- 0.08067 0.08433 0.08957 0.09418 0.10786 Eigenvalues --- 0.12574 0.15716 0.15939 0.16683 0.19064 Eigenvalues --- 0.23074 0.23784 0.24652 0.25109 0.25342 Eigenvalues --- 0.25599 0.26295 0.27761 0.28378 0.28616 Eigenvalues --- 0.29281 0.29799 0.32220 0.35741 0.36848 Eigenvalues --- 0.37055 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.46735 Eigenvalues --- 0.51450 0.80163 0.98014 RFO step: Lambda=-8.50737789D-03 EMin= 4.18292579D-03 Quartic linear search produced a step of 0.31989. Iteration 1 RMS(Cart)= 0.07364797 RMS(Int)= 0.00310439 Iteration 2 RMS(Cart)= 0.00398074 RMS(Int)= 0.00082502 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00082499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89983 -0.00450 0.00280 -0.02478 -0.02208 2.87774 R2 2.53689 -0.00131 -0.00326 -0.00966 -0.01259 2.52431 R3 2.05183 0.00054 -0.00342 0.00195 -0.00147 2.05036 R4 2.94672 -0.00026 -0.00462 0.00365 -0.00160 2.94512 R5 2.06476 0.00045 -0.00419 0.00190 -0.00229 2.06247 R6 2.93964 0.00076 -0.00346 0.00293 -0.00077 2.93887 R7 2.87920 -0.00087 0.00044 -0.00839 -0.00757 2.87163 R8 2.94482 -0.00051 -0.01242 0.00612 -0.00556 2.93926 R9 2.06181 0.00087 -0.00356 0.00324 -0.00032 2.06148 R10 2.93382 -0.00042 -0.00626 0.00380 -0.00255 2.93127 R11 2.05180 0.00052 -0.00237 0.00200 -0.00037 2.05143 R12 2.06140 0.00150 -0.00196 0.00537 0.00341 2.06481 R13 2.90837 -0.00222 -0.00696 0.00721 -0.00109 2.90729 R14 2.86623 -0.00142 0.00748 -0.00350 0.00328 2.86951 R15 2.07128 0.00099 -0.00277 0.00396 0.00119 2.07247 R16 2.88185 -0.00166 0.00539 -0.00155 0.00389 2.88575 R17 2.07091 -0.00048 -0.00446 -0.00447 -0.00893 2.06198 R18 2.06321 0.00140 -0.00372 0.00498 0.00126 2.06447 R19 2.93247 0.00011 -0.00340 0.00382 0.00002 2.93250 R20 2.06748 0.00116 -0.00386 0.00424 0.00038 2.06787 R21 2.06452 0.00140 -0.00280 0.00505 0.00224 2.06676 R22 2.65196 -0.00444 0.00753 -0.01895 -0.01053 2.64144 R23 2.27788 -0.01520 0.01323 -0.02286 -0.00962 2.26826 R24 2.64752 -0.00469 0.00596 -0.02050 -0.01318 2.63434 R25 2.27865 -0.01493 0.01485 -0.02188 -0.00702 2.27162 A1 1.98323 0.00082 0.00359 0.00561 0.00761 1.99084 A2 2.12310 -0.00032 0.00030 -0.00059 -0.00074 2.12236 A3 2.17360 -0.00040 -0.00390 0.00069 -0.00367 2.16994 A4 1.80035 0.00023 0.01321 0.01631 0.02964 1.82999 A5 1.96454 0.00058 0.00680 0.01044 0.01710 1.98164 A6 1.81879 0.00122 0.00633 0.02640 0.03419 1.85298 A7 1.93924 0.00004 -0.00491 -0.01617 -0.02157 1.91767 A8 2.02084 -0.00274 -0.02075 -0.04299 -0.06513 1.95570 A9 1.91505 0.00075 0.00223 0.00999 0.00910 1.92415 A10 1.86421 0.00008 0.00087 0.00499 0.00560 1.86981 A11 1.94701 0.00164 -0.00011 0.01337 0.01301 1.96002 A12 1.90268 0.00000 0.00982 -0.01343 -0.00306 1.89963 A13 1.91516 0.00051 0.00565 0.00501 0.01103 1.92619 A14 1.85915 -0.00100 -0.01152 0.01175 -0.00057 1.85858 A15 1.97060 -0.00128 -0.00484 -0.02043 -0.02531 1.94529 A16 2.00274 0.00051 -0.00325 0.00404 -0.00004 2.00271 A17 2.16418 -0.00029 0.00066 0.00086 0.00116 2.16534 A18 2.11216 -0.00011 0.00235 0.00036 0.00235 2.11451 A19 1.83553 0.00086 0.00737 0.01948 0.02714 1.86266 A20 1.88558 0.00173 0.00382 0.01579 0.01752 1.90309 A21 2.08079 -0.00303 -0.01041 -0.05071 -0.05868 2.02211 A22 1.97404 -0.00115 -0.00419 -0.00472 -0.00889 1.96515 A23 1.87256 0.00155 0.00501 0.01375 0.01895 1.89151 A24 1.82011 -0.00012 -0.00222 0.00527 0.00207 1.82218 A25 1.93846 -0.00075 0.00094 -0.01263 -0.01219 1.92627 A26 1.93787 0.00027 -0.00874 -0.00382 -0.01237 1.92550 A27 2.01701 -0.00124 -0.00882 -0.01100 -0.01881 1.99820 A28 1.91815 0.00102 0.00239 0.02733 0.02960 1.94775 A29 1.81655 -0.00054 0.00532 -0.00205 0.00188 1.81843 A30 1.82880 0.00139 0.01070 0.00535 0.01585 1.84465 A31 1.89432 -0.00114 -0.00204 -0.00078 -0.00353 1.89079 A32 1.95624 -0.00026 -0.00900 -0.01484 -0.02319 1.93305 A33 1.89294 0.00032 0.00800 0.00595 0.01322 1.90616 A34 1.85466 0.00012 0.00146 -0.00068 0.00056 1.85522 A35 1.92231 0.00127 0.00589 0.01054 0.01611 1.93842 A36 1.94273 -0.00032 -0.00410 0.00003 -0.00335 1.93938 A37 1.92712 -0.00034 -0.00527 -0.00359 -0.01050 1.91661 A38 1.98010 -0.00075 -0.00291 -0.02231 -0.02457 1.95553 A39 1.81988 0.00118 0.00993 0.02983 0.03961 1.85950 A40 1.95472 0.00059 0.00083 -0.00864 -0.00902 1.94570 A41 1.90728 -0.00012 0.00216 0.01428 0.01762 1.92491 A42 1.86769 -0.00051 -0.00376 -0.00529 -0.00884 1.85885 A43 1.90982 -0.00037 0.00617 0.00686 0.01054 1.92036 A44 2.25248 0.00139 -0.00563 0.00273 -0.00280 2.24968 A45 2.12083 -0.00103 0.00212 -0.01001 -0.00778 2.11305 A46 1.93450 0.00142 -0.00852 0.00731 -0.00088 1.93362 A47 1.91103 0.00000 0.00319 0.00797 0.00863 1.91966 A48 2.25162 0.00079 -0.00720 0.00590 -0.00299 2.24863 A49 2.11921 -0.00068 0.00384 -0.00809 -0.00599 2.11322 D1 -1.07601 0.00133 0.03024 -0.00134 0.02912 -1.04689 D2 3.11556 0.00085 0.02513 0.00270 0.02733 -3.14030 D3 1.04162 -0.00111 0.01546 -0.03090 -0.01556 1.02606 D4 1.98269 0.00256 0.02996 0.07122 0.10149 2.08418 D5 -0.10893 0.00208 0.02485 0.07526 0.09970 -0.00922 D6 -2.18287 0.00012 0.01518 0.04166 0.05682 -2.12605 D7 -0.00441 0.00051 -0.02896 0.03099 0.00187 -0.00255 D8 -3.04937 -0.00071 -0.02599 -0.03081 -0.05688 -3.10626 D9 -3.06033 -0.00077 -0.02892 -0.04394 -0.07296 -3.13329 D10 0.17789 -0.00199 -0.02595 -0.10574 -0.13171 0.04618 D11 -0.98852 -0.00134 -0.01776 -0.06295 -0.08142 -1.06995 D12 1.12427 -0.00132 -0.01685 -0.04980 -0.06709 1.05719 D13 -3.08808 -0.00213 -0.02382 -0.06422 -0.08948 3.10562 D14 1.12042 -0.00050 -0.00449 -0.04911 -0.05482 1.06559 D15 -3.04997 -0.00048 -0.00358 -0.03595 -0.04049 -3.09046 D16 -0.97914 -0.00128 -0.01055 -0.05038 -0.06288 -1.04202 D17 -2.96303 -0.00169 -0.02484 -0.08510 -0.10922 -3.07225 D18 -0.85023 -0.00167 -0.02393 -0.07194 -0.09488 -0.94511 D19 1.22060 -0.00248 -0.03090 -0.08636 -0.11728 1.10332 D20 -1.08733 0.00133 0.01338 0.04326 0.05640 -1.03094 D21 2.98515 0.00141 0.01905 0.07537 0.09489 3.08004 D22 0.95943 0.00168 0.01892 0.07464 0.09423 1.05367 D23 0.87650 0.00107 0.02400 0.05914 0.08074 0.95724 D24 -1.33420 0.00116 0.02966 0.09124 0.11923 -1.21497 D25 2.92327 0.00142 0.02953 0.09051 0.11857 3.04184 D26 3.08847 -0.00043 0.00093 0.01089 0.01045 3.09892 D27 0.87777 -0.00035 0.00659 0.04300 0.04894 0.92670 D28 -1.14795 -0.00008 0.00647 0.04227 0.04828 -1.09966 D29 0.99830 -0.00069 0.01943 -0.01225 0.00671 1.00501 D30 -2.23676 0.00049 0.01648 0.04755 0.06351 -2.17325 D31 3.09102 0.00092 0.02676 0.00470 0.03162 3.12264 D32 -0.14405 0.00210 0.02381 0.06450 0.08842 -0.05562 D33 -1.00411 0.00044 0.02755 -0.02194 0.00598 -0.99813 D34 2.04401 0.00161 0.02460 0.03786 0.06278 2.10679 D35 -0.84958 0.00068 -0.00938 -0.03386 -0.04303 -0.89261 D36 1.29039 0.00165 -0.01186 -0.01040 -0.02240 1.26799 D37 -2.91338 0.00280 -0.01094 -0.01406 -0.02397 -2.93735 D38 -2.96267 -0.00164 -0.01290 -0.05582 -0.06875 -3.03143 D39 -0.82271 -0.00067 -0.01538 -0.03236 -0.04812 -0.87083 D40 1.25671 0.00048 -0.01445 -0.03602 -0.04969 1.20701 D41 1.18200 0.00023 -0.00320 -0.04121 -0.04412 1.13788 D42 -2.96122 0.00120 -0.00568 -0.01776 -0.02349 -2.98471 D43 -0.88180 0.00235 -0.00476 -0.02141 -0.02506 -0.90686 D44 2.95172 0.00001 0.01272 0.04099 0.05334 3.00506 D45 -1.28848 -0.00070 0.00780 0.03101 0.03866 -1.24982 D46 0.86335 -0.00105 0.00234 0.02535 0.02820 0.89156 D47 0.94604 0.00044 0.01264 0.03564 0.04860 0.99464 D48 2.98902 -0.00027 0.00771 0.02565 0.03392 3.02294 D49 -1.14233 -0.00062 0.00226 0.02000 0.02346 -1.11887 D50 -1.15718 0.00124 0.01655 0.03375 0.05020 -1.10698 D51 0.88580 0.00053 0.01162 0.02377 0.03552 0.92132 D52 3.03763 0.00018 0.00617 0.01811 0.02507 3.06269 D53 -0.17963 0.00100 0.00977 0.06310 0.07301 -0.10662 D54 -2.33095 0.00046 0.01857 0.05755 0.07665 -2.25430 D55 2.00182 -0.00128 0.00303 0.04112 0.04464 2.04645 D56 1.84463 0.00250 0.01887 0.09433 0.11259 1.95722 D57 -0.30670 0.00196 0.02767 0.08877 0.11624 -0.19046 D58 -2.25711 0.00022 0.01212 0.07234 0.08422 -2.17289 D59 -2.40987 0.00372 0.02143 0.11159 0.13203 -2.27784 D60 1.72199 0.00317 0.03023 0.10603 0.13568 1.85767 D61 -0.22843 0.00143 0.01469 0.08960 0.10366 -0.12477 D62 -1.87698 -0.00170 -0.00247 -0.07921 -0.08126 -1.95823 D63 1.27541 -0.00059 -0.04393 -0.03392 -0.07698 1.19843 D64 2.32551 -0.00208 -0.00955 -0.08232 -0.09257 2.23294 D65 -0.80529 -0.00097 -0.05101 -0.03704 -0.08829 -0.89358 D66 0.22724 -0.00144 -0.00601 -0.08612 -0.09252 0.13472 D67 -2.90355 -0.00033 -0.04747 -0.04083 -0.08824 -2.99180 D68 2.29529 -0.00294 -0.01776 -0.08981 -0.10875 2.18654 D69 -0.90167 -0.00060 -0.02163 0.03121 0.00900 -0.89266 D70 0.16496 -0.00087 -0.01761 -0.06588 -0.08397 0.08099 D71 -3.03199 0.00146 -0.02148 0.05514 0.03378 -2.99821 D72 -1.84940 -0.00234 -0.02631 -0.09752 -0.12448 -1.97388 D73 1.23684 -0.00001 -0.03019 0.02350 -0.00673 1.23010 D74 0.15153 -0.00084 -0.01392 -0.04507 -0.05980 0.09174 D75 2.37630 -0.00166 -0.02144 -0.08433 -0.10667 2.26963 D76 -1.84047 -0.00200 -0.02420 -0.08696 -0.11190 -1.95238 D77 -1.91923 -0.00039 -0.01934 -0.05382 -0.07331 -1.99253 D78 0.30554 -0.00121 -0.02686 -0.09308 -0.12018 0.18536 D79 2.37195 -0.00156 -0.02962 -0.09571 -0.12541 2.24654 D80 2.31148 -0.00116 -0.02238 -0.05965 -0.08216 2.22932 D81 -1.74694 -0.00197 -0.02990 -0.09891 -0.12903 -1.87597 D82 0.31947 -0.00232 -0.03266 -0.10154 -0.13426 0.18521 D83 -0.13079 0.00090 -0.00540 0.04712 0.04217 -0.08862 D84 3.00097 -0.00010 0.03159 0.00595 0.03830 3.03927 D85 -0.02564 0.00002 0.01552 0.01268 0.02808 0.00244 D86 -3.11683 -0.00216 0.01937 -0.09798 -0.07906 3.08730 Item Value Threshold Converged? Maximum Force 0.015198 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.554337 0.001800 NO RMS Displacement 0.073991 0.001200 NO Predicted change in Energy=-6.173506D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602940 0.825976 -1.020513 2 6 0 0.877708 0.579036 -0.764125 3 6 0 0.210531 3.083662 -0.835752 4 6 0 -0.941232 2.117683 -1.058273 5 1 0 -1.299039 0.006642 -1.166682 6 1 0 -1.956102 2.476612 -1.198547 7 6 0 1.610339 1.279447 -1.948002 8 1 0 1.270214 0.788373 -2.862904 9 6 0 1.278845 2.781604 -1.925111 10 1 0 0.934033 3.133885 -2.904787 11 1 0 -0.106296 4.125932 -0.893484 12 1 0 1.144766 -0.478834 -0.736274 13 6 0 0.873159 2.766885 0.530515 14 1 0 1.779835 3.367386 0.619702 15 1 0 0.223277 3.068608 1.355204 16 6 0 1.198826 1.251271 0.601005 17 1 0 2.233890 1.077814 0.910808 18 1 0 0.565317 0.761494 1.345938 19 6 0 3.127482 1.226853 -1.912100 20 8 0 3.645908 2.506931 -1.696589 21 8 0 2.861191 4.616626 -1.468833 22 8 0 3.852393 0.280663 -2.053421 23 6 0 2.627730 3.459106 -1.693927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522837 0.000000 3 C 2.406869 2.592954 0.000000 4 C 1.335805 2.400521 1.519602 0.000000 5 H 1.085002 2.286464 3.443308 2.143892 0.000000 6 H 2.141809 3.438023 2.279128 1.085573 2.556071 7 C 2.442227 1.558489 2.540030 2.829270 3.270318 8 H 2.627646 2.145403 3.240467 3.148690 3.176371 9 C 2.860750 2.521925 1.555390 2.474053 3.862786 10 H 3.352494 3.333596 2.192461 2.821151 4.217495 11 H 3.339537 3.683134 1.090890 2.181133 4.297189 12 H 2.199499 1.091414 3.684300 3.346187 2.528462 13 C 2.889928 2.542204 1.551163 2.497544 3.901009 14 H 3.850544 3.240943 2.159065 3.432429 4.895431 15 H 3.369876 3.334338 2.191045 2.843451 4.248882 16 C 2.461007 1.555184 2.529556 2.843189 3.303506 17 H 3.441079 2.212106 3.341837 3.878145 4.236150 18 H 2.639899 2.140851 3.205948 3.144704 3.218522 19 C 3.856382 2.607489 3.621446 4.251710 4.651737 20 O 4.619026 3.499886 3.588241 4.647668 5.566395 21 O 5.154631 4.553345 3.126783 4.568555 6.216974 22 O 4.605893 3.255773 4.754228 5.229130 5.234372 23 C 4.221858 3.495985 2.592349 3.865353 5.255189 6 7 8 9 10 6 H 0.000000 7 C 3.835933 0.000000 8 H 4.003667 1.092650 0.000000 9 C 3.329534 1.538469 2.202839 0.000000 10 H 3.419962 2.193574 2.369852 1.096705 0.000000 11 H 2.497018 3.487309 4.112505 2.188627 2.472202 12 H 4.308566 2.185543 2.478731 3.473005 4.218838 13 C 3.328457 2.983112 3.948095 2.488955 3.455386 14 H 4.249322 3.313808 4.363435 2.658986 3.632069 15 H 3.409076 4.004524 4.907951 3.457899 4.319370 16 C 3.833200 2.582164 3.495430 2.954587 3.988098 17 H 4.895105 2.932963 3.905554 3.443465 4.525021 18 H 3.971597 3.494336 4.267546 3.910208 4.881889 19 C 5.283359 1.518480 2.132073 2.415550 3.071387 20 O 5.624187 2.390286 3.155575 2.393879 3.034317 21 O 5.278165 3.595969 4.373804 2.465627 2.823902 22 O 6.268302 2.456723 2.753303 3.590866 4.169235 23 C 4.714043 2.418791 3.215924 1.527071 2.107263 11 12 13 14 15 11 H 0.000000 12 H 4.774279 0.000000 13 C 2.198662 3.494742 0.000000 14 H 2.534288 4.127395 1.091154 0.000000 15 H 2.506621 4.219925 1.092472 1.747313 0.000000 16 C 3.492924 2.187350 1.551810 2.194508 2.196185 17 H 4.245346 2.514404 2.202084 2.352243 2.864142 18 H 4.097013 2.491943 2.186612 2.965324 2.332349 19 C 4.460893 2.867595 3.663338 3.578835 4.743601 20 O 4.164754 4.011572 3.565909 3.096420 4.619883 21 O 3.062317 5.426460 3.372122 2.663064 4.162948 22 O 5.639394 3.105311 4.661959 4.579186 5.706299 23 C 2.925793 4.315513 2.916476 2.465810 3.902701 16 17 18 19 20 16 C 0.000000 17 H 1.094268 0.000000 18 H 1.093682 1.753150 0.000000 19 C 3.167966 2.964715 4.170859 0.000000 20 O 3.583829 3.291609 4.668357 1.397788 0.000000 21 O 4.286408 4.310381 5.296792 3.428988 2.262402 22 O 3.876786 3.470109 4.753073 1.200309 2.264119 23 C 3.490417 3.551099 4.557569 2.297892 1.394034 21 22 23 21 O 0.000000 22 O 4.486067 0.000000 23 C 1.202091 3.425133 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 -2.263065 -0.927237 -0.598944 2 6 0 -1.015961 -1.335283 0.173885 3 6 0 -1.224121 1.214968 -0.245996 4 6 0 -2.364770 0.387179 -0.814217 5 1 0 -2.984747 -1.661119 -0.942195 6 1 0 -3.202451 0.857528 -1.319716 7 6 0 0.175635 -0.853689 -0.707623 8 1 0 0.097179 -1.384423 -1.659489 9 6 0 0.091939 0.673497 -0.873716 10 1 0 0.161214 0.969357 -1.927485 11 1 0 -1.337537 2.278504 -0.460632 12 1 0 -0.940884 -2.410772 0.343793 13 6 0 -1.125339 0.951344 1.279406 14 1 0 -0.222679 1.436729 1.653872 15 1 0 -1.963096 1.413031 1.807138 16 6 0 -1.081020 -0.579234 1.531365 17 1 0 -0.253952 -0.852516 2.193709 18 1 0 -1.998311 -0.908610 2.027579 19 6 0 1.561842 -1.096188 -0.137182 20 8 0 2.166104 0.121941 0.186608 21 8 0 1.685843 2.326775 0.023757 22 8 0 2.136406 -2.136603 0.030616 23 6 0 1.367935 1.192206 -0.214382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2731478 0.8940986 0.6668741 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.7274441793 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 -0.028187 -0.014390 0.019378 Ang= -4.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.752684818 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0091 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 0.004454246 -0.002492894 -0.000560677 2 6 -0.003180702 -0.000721963 0.001645723 3 6 -0.000516942 -0.000476213 0.000510471 4 6 0.000950456 0.003461841 0.001938628 5 1 -0.000810756 -0.000942553 0.001000066 6 1 -0.000442451 0.000304766 -0.001109152 7 6 -0.000288458 0.001931000 -0.000084362 8 1 0.002906259 -0.000039718 -0.001658434 9 6 0.002990018 0.002460263 -0.008993446 10 1 -0.002466307 -0.000684110 0.000574536 11 1 0.001017591 0.001386467 0.000338504 12 1 -0.000992298 -0.001419243 -0.001179238 13 6 -0.000965287 -0.000639735 0.001555533 14 1 0.001681284 0.001379086 0.002091402 15 1 -0.002130095 -0.000154261 -0.000101513 16 6 -0.001273443 -0.000191910 -0.000420991 17 1 0.002053828 -0.000311359 -0.001971716 18 1 0.000975716 -0.000113042 0.001544078 19 6 0.004956858 -0.004449880 -0.000192708 20 8 -0.004825235 -0.000990846 -0.003166199 21 8 -0.001409939 -0.006100949 -0.005083220 22 8 -0.003404238 0.003620693 0.002492257 23 6 0.000719894 0.005184560 0.010830458 ------------------------------------------------------------------- Cartesian Forces: Max 0.010830458 RMS 0.002788672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007104486 RMS 0.001189078 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= -6.12D-03 DEPred=-6.17D-03 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 2.4000D+00 2.1826D+00 Trust test= 9.91D-01 RLast= 7.28D-01 DXMaxT set to 2.18D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00423 0.00490 0.00726 0.00920 Eigenvalues --- 0.01020 0.01536 0.01912 0.02088 0.02944 Eigenvalues --- 0.03136 0.03589 0.04170 0.04476 0.04700 Eigenvalues --- 0.04967 0.05040 0.05064 0.05321 0.05558 Eigenvalues --- 0.05663 0.06391 0.07532 0.07783 0.07808 Eigenvalues --- 0.08075 0.08426 0.08858 0.09410 0.10736 Eigenvalues --- 0.12775 0.15932 0.16004 0.16445 0.19116 Eigenvalues --- 0.23276 0.23609 0.24551 0.25077 0.25289 Eigenvalues --- 0.25749 0.26455 0.27745 0.28449 0.28587 Eigenvalues --- 0.29427 0.29875 0.32174 0.35618 0.36814 Eigenvalues --- 0.37063 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37277 0.46887 Eigenvalues --- 0.51814 0.80184 0.92316 RFO step: Lambda=-5.42611066D-03 EMin= 3.45556557D-03 Quartic linear search produced a step of 0.54099. Iteration 1 RMS(Cart)= 0.08113934 RMS(Int)= 0.00681498 Iteration 2 RMS(Cart)= 0.00697144 RMS(Int)= 0.00149043 Iteration 3 RMS(Cart)= 0.00007670 RMS(Int)= 0.00148815 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00148815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87774 -0.00287 -0.01195 -0.01251 -0.02492 2.85282 R2 2.52431 0.00362 -0.00681 0.01116 0.00451 2.52881 R3 2.05036 0.00110 -0.00080 0.00393 0.00314 2.05349 R4 2.94512 0.00183 -0.00087 0.00166 -0.00026 2.94486 R5 2.06247 0.00110 -0.00124 0.00401 0.00277 2.06524 R6 2.93887 0.00053 -0.00042 0.00063 -0.00003 2.93884 R7 2.87163 -0.00121 -0.00409 -0.00694 -0.01044 2.86119 R8 2.93926 0.00197 -0.00301 -0.00429 -0.00613 2.93313 R9 2.06148 0.00101 -0.00018 0.00371 0.00353 2.06501 R10 2.93127 0.00223 -0.00138 0.00341 0.00207 2.93334 R11 2.05143 0.00066 -0.00020 0.00268 0.00248 2.05392 R12 2.06481 0.00050 0.00184 0.00231 0.00416 2.06896 R13 2.90729 0.00092 -0.00059 0.00016 -0.00143 2.90585 R14 2.86951 -0.00117 0.00177 -0.00648 -0.00742 2.86209 R15 2.07247 0.00004 0.00064 0.00058 0.00123 2.07370 R16 2.88575 -0.00247 0.00211 -0.01949 -0.01525 2.87050 R17 2.06198 0.00233 -0.00483 0.02000 0.01517 2.07716 R18 2.06447 0.00115 0.00068 0.00402 0.00471 2.06918 R19 2.93250 0.00139 0.00001 0.00700 0.00672 2.93922 R20 2.06787 0.00143 0.00021 0.00533 0.00554 2.07340 R21 2.06676 0.00054 0.00121 0.00229 0.00351 2.07027 R22 2.64144 -0.00163 -0.00570 -0.00769 -0.01386 2.62758 R23 2.26826 -0.00520 -0.00521 -0.00857 -0.01377 2.25448 R24 2.63434 -0.00110 -0.00713 -0.00453 -0.00932 2.62503 R25 2.27162 -0.00710 -0.00380 -0.01345 -0.01725 2.25437 A1 1.99084 -0.00001 0.00412 0.00223 0.00479 1.99563 A2 2.12236 -0.00012 -0.00040 -0.00260 -0.00364 2.11872 A3 2.16994 0.00014 -0.00198 0.00054 -0.00211 2.16782 A4 1.82999 0.00026 0.01603 0.01022 0.02669 1.85667 A5 1.98164 -0.00024 0.00925 -0.00600 0.00270 1.98434 A6 1.85298 -0.00009 0.01850 0.01585 0.03568 1.88867 A7 1.91767 -0.00010 -0.01167 -0.00131 -0.01279 1.90489 A8 1.95570 -0.00029 -0.03524 -0.02999 -0.06694 1.88876 A9 1.92415 0.00043 0.00492 0.01041 0.01258 1.93673 A10 1.86981 -0.00052 0.00303 -0.00151 0.00163 1.87144 A11 1.96002 0.00074 0.00704 0.00778 0.01425 1.97427 A12 1.89963 -0.00059 -0.00165 -0.00821 -0.00957 1.89006 A13 1.92619 -0.00011 0.00597 -0.00136 0.00497 1.93116 A14 1.85858 0.00075 -0.00031 0.01188 0.01077 1.86935 A15 1.94529 -0.00027 -0.01369 -0.00817 -0.02160 1.92368 A16 2.00271 0.00028 -0.00002 -0.00048 -0.00073 2.00198 A17 2.16534 -0.00006 0.00063 0.00177 0.00159 2.16692 A18 2.11451 -0.00021 0.00127 -0.00074 -0.00027 2.11423 A19 1.86266 0.00081 0.01468 0.01979 0.03449 1.89715 A20 1.90309 0.00023 0.00948 0.00422 0.01199 1.91509 A21 2.02211 -0.00122 -0.03174 -0.02724 -0.05693 1.96519 A22 1.96515 -0.00007 -0.00481 0.00215 -0.00275 1.96240 A23 1.89151 -0.00042 0.01025 -0.01328 -0.00221 1.88930 A24 1.82218 0.00062 0.00112 0.01352 0.01304 1.83522 A25 1.92627 -0.00003 -0.00660 0.00085 -0.00766 1.91861 A26 1.92550 0.00052 -0.00669 0.00327 -0.00270 1.92280 A27 1.99820 -0.00181 -0.01017 -0.03469 -0.04392 1.95428 A28 1.94775 -0.00012 0.01601 0.00062 0.01674 1.96449 A29 1.81843 0.00011 0.00102 -0.00418 -0.00399 1.81444 A30 1.84465 0.00133 0.00858 0.03470 0.04259 1.88724 A31 1.89079 0.00050 -0.00191 0.00975 0.00756 1.89835 A32 1.93305 0.00005 -0.01255 -0.01220 -0.02385 1.90920 A33 1.90616 -0.00079 0.00715 -0.00052 0.00513 1.91129 A34 1.85522 -0.00015 0.00030 0.00051 0.00056 1.85578 A35 1.93842 -0.00019 0.00872 0.00128 0.00982 1.94824 A36 1.93938 0.00060 -0.00181 0.00133 0.00034 1.93972 A37 1.91661 0.00095 -0.00568 0.00281 -0.00527 1.91135 A38 1.95553 -0.00098 -0.01329 -0.02301 -0.03539 1.92014 A39 1.85950 -0.00003 0.02143 0.01525 0.03669 1.89619 A40 1.94570 0.00010 -0.00488 0.00380 -0.00251 1.94319 A41 1.92491 -0.00034 0.00953 0.00023 0.01102 1.93593 A42 1.85885 0.00026 -0.00478 0.00155 -0.00290 1.85595 A43 1.92036 -0.00216 0.00570 -0.01601 -0.01513 1.90524 A44 2.24968 0.00077 -0.00152 0.00778 0.00843 2.25811 A45 2.11305 0.00139 -0.00421 0.00869 0.00664 2.11968 A46 1.93362 0.00289 -0.00047 0.01794 0.01755 1.95117 A47 1.91966 -0.00143 0.00467 -0.00427 -0.00493 1.91473 A48 2.24863 0.00035 -0.00162 0.00188 -0.00895 2.23968 A49 2.11322 0.00119 -0.00324 0.01752 0.00491 2.11814 D1 -1.04689 0.00017 0.01575 0.00825 0.02423 -1.02266 D2 -3.14030 0.00026 0.01478 0.00650 0.02066 -3.11963 D3 1.02606 -0.00008 -0.00842 -0.01372 -0.02259 1.00347 D4 2.08418 0.00042 0.05491 0.02593 0.08120 2.16539 D5 -0.00922 0.00050 0.05394 0.02418 0.07764 0.06841 D6 -2.12605 0.00017 0.03074 0.00395 0.03438 -2.09167 D7 -0.00255 -0.00002 0.00101 0.00467 0.00550 0.00295 D8 -3.10626 -0.00037 -0.03077 -0.01187 -0.04262 3.13431 D9 -3.13329 -0.00027 -0.03947 -0.01354 -0.05330 3.09659 D10 0.04618 -0.00062 -0.07125 -0.03008 -0.10141 -0.05523 D11 -1.06995 -0.00094 -0.04405 -0.04500 -0.08983 -1.15978 D12 1.05719 -0.00042 -0.03629 -0.02828 -0.06449 0.99269 D13 3.10562 -0.00023 -0.04841 -0.02531 -0.07540 3.03022 D14 1.06559 -0.00113 -0.02966 -0.04678 -0.07772 0.98787 D15 -3.09046 -0.00060 -0.02190 -0.03007 -0.05238 3.14034 D16 -1.04202 -0.00042 -0.03402 -0.02710 -0.06328 -1.10531 D17 -3.07225 -0.00085 -0.05909 -0.05516 -0.11359 3.09734 D18 -0.94511 -0.00032 -0.05133 -0.03844 -0.08826 -1.03337 D19 1.10332 -0.00014 -0.06345 -0.03547 -0.09916 1.00416 D20 -1.03094 0.00016 0.03051 0.03938 0.06962 -0.96132 D21 3.08004 0.00002 0.05133 0.04883 0.10069 -3.10246 D22 1.05367 0.00025 0.05098 0.05004 0.10192 1.15559 D23 0.95724 0.00027 0.04368 0.04568 0.08660 1.04384 D24 -1.21497 0.00014 0.06450 0.05513 0.11767 -1.09730 D25 3.04184 0.00036 0.06415 0.05634 0.11890 -3.12244 D26 3.09892 0.00025 0.00565 0.03051 0.03449 3.13341 D27 0.92670 0.00012 0.02648 0.03997 0.06557 0.99227 D28 -1.09966 0.00034 0.02612 0.04118 0.06679 -1.03287 D29 1.00501 0.00004 0.00363 -0.00088 0.00249 1.00750 D30 -2.17325 0.00039 0.03436 0.01519 0.04905 -2.12420 D31 3.12264 0.00000 0.01711 0.00118 0.01870 3.14134 D32 -0.05562 0.00035 0.04784 0.01725 0.06526 0.00964 D33 -0.99813 -0.00027 0.00323 -0.00988 -0.00616 -1.00429 D34 2.10679 0.00008 0.03396 0.00619 0.04041 2.14720 D35 -0.89261 -0.00022 -0.02328 -0.02049 -0.04334 -0.93595 D36 1.26799 -0.00003 -0.01212 -0.01684 -0.02925 1.23874 D37 -2.93735 0.00084 -0.01297 0.00683 -0.00613 -2.94348 D38 -3.03143 -0.00073 -0.03720 -0.02824 -0.06500 -3.09643 D39 -0.87083 -0.00054 -0.02603 -0.02460 -0.05090 -0.92174 D40 1.20701 0.00033 -0.02688 -0.00092 -0.02779 1.17922 D41 1.13788 -0.00079 -0.02387 -0.02486 -0.04828 1.08960 D42 -2.98471 -0.00060 -0.01271 -0.02121 -0.03419 -3.01890 D43 -0.90686 0.00027 -0.01356 0.00246 -0.01108 -0.91794 D44 3.00506 -0.00010 0.02886 0.04105 0.06974 3.07481 D45 -1.24982 0.00004 0.02092 0.04059 0.06157 -1.18825 D46 0.89156 0.00030 0.01526 0.03388 0.04991 0.94146 D47 0.99464 0.00041 0.02629 0.04068 0.06701 1.06165 D48 3.02294 0.00055 0.01835 0.04022 0.05884 3.08178 D49 -1.11887 0.00081 0.01269 0.03352 0.04718 -1.07169 D50 -1.10698 0.00024 0.02716 0.03954 0.06670 -1.04028 D51 0.92132 0.00038 0.01922 0.03909 0.05853 0.97985 D52 3.06269 0.00064 0.01356 0.03238 0.04687 3.10956 D53 -0.10662 0.00088 0.03950 0.03321 0.07261 -0.03401 D54 -2.25430 0.00032 0.04147 0.02798 0.06986 -2.18444 D55 2.04645 -0.00124 0.02415 -0.01046 0.01419 2.06064 D56 1.95722 0.00199 0.06091 0.06196 0.12237 2.07959 D57 -0.19046 0.00143 0.06288 0.05673 0.11962 -0.07084 D58 -2.17289 -0.00012 0.04556 0.01829 0.06395 -2.10894 D59 -2.27784 0.00184 0.07143 0.05531 0.12619 -2.15165 D60 1.85767 0.00127 0.07340 0.05008 0.12344 1.98111 D61 -0.12477 -0.00028 0.05608 0.01164 0.06777 -0.05699 D62 -1.95823 -0.00061 -0.04396 -0.07031 -0.11254 -2.07077 D63 1.19843 -0.00081 -0.04164 -0.10640 -0.14674 1.05169 D64 2.23294 -0.00055 -0.05008 -0.06794 -0.11824 2.11470 D65 -0.89358 -0.00074 -0.04777 -0.10403 -0.15244 -1.04602 D66 0.13472 -0.00059 -0.05005 -0.07115 -0.12094 0.01378 D67 -2.99180 -0.00079 -0.04774 -0.10724 -0.15515 3.13624 D68 2.18654 -0.00023 -0.05883 0.02745 -0.03211 2.15444 D69 -0.89266 -0.00245 0.00487 -0.25644 -0.25121 -1.14387 D70 0.08099 0.00075 -0.04543 0.04879 0.00311 0.08410 D71 -2.99821 -0.00147 0.01827 -0.23510 -0.21600 3.06898 D72 -1.97388 0.00026 -0.06734 0.03495 -0.03333 -2.00721 D73 1.23010 -0.00196 -0.00364 -0.24895 -0.25243 0.97767 D74 0.09174 -0.00069 -0.03235 -0.04828 -0.08142 0.01031 D75 2.26963 -0.00119 -0.05771 -0.07318 -0.13195 2.13768 D76 -1.95238 -0.00102 -0.06054 -0.06871 -0.13004 -2.08242 D77 -1.99253 -0.00069 -0.03966 -0.06079 -0.10038 -2.09292 D78 0.18536 -0.00119 -0.06502 -0.08569 -0.15091 0.03445 D79 2.24654 -0.00102 -0.06785 -0.08122 -0.14900 2.09753 D80 2.22932 -0.00077 -0.04445 -0.06311 -0.10768 2.12164 D81 -1.87597 -0.00126 -0.06981 -0.08801 -0.15821 -2.03418 D82 0.18521 -0.00110 -0.07264 -0.08354 -0.15630 0.02891 D83 -0.08862 0.00101 0.02281 0.10690 0.12999 0.04136 D84 3.03927 0.00119 0.02072 0.13971 0.16102 -3.08290 D85 0.00244 -0.00110 0.01519 -0.09754 -0.08325 -0.08081 D86 3.08730 0.00089 -0.04277 0.16005 0.11737 -3.07852 Item Value Threshold Converged? Maximum Force 0.007104 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.642318 0.001800 NO RMS Displacement 0.083082 0.001200 NO Predicted change in Energy=-4.788750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630909 0.847719 -1.034053 2 6 0 0.834937 0.567832 -0.806023 3 6 0 0.219252 3.086778 -0.832409 4 6 0 -0.948976 2.147510 -1.045604 5 1 0 -1.352690 0.041274 -1.131585 6 1 0 -1.954767 2.528241 -1.202928 7 6 0 1.603858 1.290131 -1.952976 8 1 0 1.351959 0.807338 -2.902792 9 6 0 1.258126 2.788458 -1.946366 10 1 0 0.883461 3.138295 -2.916636 11 1 0 -0.069369 4.140631 -0.846903 12 1 0 1.086399 -0.495630 -0.820255 13 6 0 0.888341 2.732382 0.522667 14 1 0 1.778643 3.363661 0.653268 15 1 0 0.207670 2.986890 1.341723 16 6 0 1.250077 1.219806 0.543472 17 1 0 2.322367 1.068160 0.719659 18 1 0 0.728131 0.703914 1.356879 19 6 0 3.106614 1.229852 -1.774187 20 8 0 3.604220 2.522689 -1.654523 21 8 0 2.829399 4.638638 -1.653300 22 8 0 3.824111 0.278634 -1.713521 23 6 0 2.588979 3.470453 -1.679757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509648 0.000000 3 C 2.403501 2.593232 0.000000 4 C 1.338191 2.394812 1.514078 0.000000 5 H 1.086662 2.273535 3.440291 2.146301 0.000000 6 H 2.145990 3.432664 2.274996 1.086887 2.559803 7 C 2.456488 1.558351 2.529969 2.841722 3.312930 8 H 2.724993 2.172813 3.281061 3.246461 3.322523 9 C 2.857838 2.531926 1.552145 2.468499 3.876500 10 H 3.329291 3.326307 2.188112 2.800043 4.216435 11 H 3.345687 3.685693 1.092758 2.187630 4.304961 12 H 2.190763 1.092881 3.685884 3.343609 2.516813 13 C 2.878098 2.540383 1.552258 2.485414 3.873091 14 H 3.870782 3.291925 2.171543 3.435854 4.901958 15 H 3.305083 3.295166 2.176456 2.782394 4.150739 16 C 2.482970 1.555168 2.537958 2.867338 3.311971 17 H 3.441793 2.188717 3.302548 3.870766 4.241184 18 H 2.753947 2.169810 3.275665 3.266279 3.310794 19 C 3.829217 2.556585 3.559772 4.221462 4.659511 20 O 4.596393 3.494331 3.528750 4.609028 5.567930 21 O 5.169938 4.611639 3.145631 4.566303 6.236811 22 O 4.542328 3.137252 4.653713 5.169252 5.214812 23 C 4.202778 3.502182 2.545743 3.830072 5.253239 6 7 8 9 10 6 H 0.000000 7 C 3.841784 0.000000 8 H 4.097009 1.094848 0.000000 9 C 3.308035 1.537712 2.201907 0.000000 10 H 3.371128 2.205294 2.377613 1.097353 0.000000 11 H 2.506248 3.485461 4.166258 2.190762 2.489249 12 H 4.305685 2.177100 2.470872 3.476039 4.200168 13 C 3.332059 2.953110 3.956577 2.497200 3.463177 14 H 4.252262 3.335053 4.400274 2.712912 3.687323 15 H 3.370718 3.960224 4.906705 3.457508 4.314306 16 C 3.877233 2.522371 3.472354 2.942792 3.973330 17 H 4.911421 2.776419 3.759238 3.346599 4.424765 18 H 4.132641 3.473571 4.306351 3.941782 4.920698 19 C 5.256399 1.514554 2.128634 2.424006 3.144798 20 O 5.577303 2.368485 3.094073 2.379068 3.061769 21 O 5.248319 3.578303 4.292193 2.444985 2.762919 22 O 6.222288 2.451528 2.793820 3.596903 4.274643 23 C 4.664843 2.408094 3.180914 1.519002 2.132836 11 12 13 14 15 11 H 0.000000 12 H 4.778225 0.000000 13 C 2.185428 3.501817 0.000000 14 H 2.503866 4.188627 1.099184 0.000000 15 H 2.489568 4.192167 1.094962 1.756098 0.000000 16 C 3.493608 2.197558 1.555368 2.210780 2.201455 17 H 4.196975 2.518807 2.205645 2.359950 2.922402 18 H 4.159770 2.511409 2.199150 2.944978 2.341600 19 C 4.406741 2.822860 3.529004 3.494164 4.604341 20 O 4.094539 4.018168 3.487137 3.060370 4.552969 21 O 3.049778 5.485683 3.483726 2.837236 4.309512 22 O 5.552049 2.982025 4.431722 4.393520 5.454156 23 C 2.865240 4.327390 2.878817 2.472054 3.877345 16 17 18 19 20 16 C 0.000000 17 H 1.097198 0.000000 18 H 1.095539 1.755083 0.000000 19 C 2.969574 2.619247 3.967036 0.000000 20 O 3.474288 3.065215 4.544049 1.390453 0.000000 21 O 4.359871 4.316981 5.381316 3.422175 2.253351 22 O 3.550418 2.966302 4.381018 1.193021 2.255574 23 C 3.435231 3.405772 4.509728 2.301555 1.389104 21 22 23 21 O 0.000000 22 O 4.472440 0.000000 23 C 1.192962 3.422631 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 -2.324945 -0.731876 -0.644685 2 6 0 -1.088872 -1.306218 0.004388 3 6 0 -1.145482 1.284995 -0.080842 4 6 0 -2.355136 0.605311 -0.686813 5 1 0 -3.128433 -1.372513 -0.997990 6 1 0 -3.164976 1.183952 -1.123456 7 6 0 0.125178 -0.775542 -0.815930 8 1 0 0.086534 -1.209232 -1.820476 9 6 0 0.103679 0.761844 -0.839172 10 1 0 0.125010 1.167766 -1.858464 11 1 0 -1.196956 2.375466 -0.129236 12 1 0 -1.065025 -2.398799 0.013659 13 6 0 -1.012650 0.819114 1.393884 14 1 0 -0.097987 1.253951 1.821101 15 1 0 -1.846700 1.220925 1.978563 16 6 0 -0.987596 -0.735133 1.447355 17 1 0 -0.075580 -1.103202 1.933767 18 1 0 -1.827601 -1.119891 2.036046 19 6 0 1.455005 -1.143427 -0.191355 20 8 0 2.141281 0.019772 0.139332 21 8 0 1.846993 2.250165 0.011538 22 8 0 1.911650 -2.221736 0.036731 23 6 0 1.396206 1.156928 -0.145883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771026 0.9181632 0.6790869 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 835.3764742006 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998916 -0.036763 -0.010664 0.026486 Ang= -5.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753633966 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0090 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 -0.001902529 -0.000561766 0.002900916 2 6 0.003024552 -0.000444105 0.000563532 3 6 -0.002978552 -0.000828483 0.001768767 4 6 -0.001283736 0.001518088 -0.001620316 5 1 0.000044028 0.000243967 -0.001422705 6 1 -0.000170169 -0.000467000 0.001232597 7 6 -0.003900443 -0.003094287 -0.002713378 8 1 0.000819315 -0.000058088 0.000050205 9 6 0.000138231 -0.000397829 0.002842957 10 1 0.001606990 0.000388032 0.001930149 11 1 0.000261101 0.000033317 -0.001541246 12 1 -0.001063383 -0.000225803 0.000675664 13 6 -0.000011512 0.000645810 0.003113202 14 1 -0.001372155 -0.001918280 0.001435205 15 1 -0.000016466 -0.000735473 -0.000546176 16 6 -0.000547639 -0.000966955 0.002394100 17 1 -0.000627443 0.000058671 -0.000294129 18 1 0.000259800 0.000779766 -0.000515459 19 6 -0.004107039 0.007483339 0.000055009 20 8 0.004753247 0.000442560 0.006594311 21 8 0.001779122 0.009180468 0.008182031 22 8 0.004522521 -0.006745444 -0.000557857 23 6 0.000772158 -0.004330503 -0.024527378 ------------------------------------------------------------------- Cartesian Forces: Max 0.024527378 RMS 0.004000844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009525511 RMS 0.001800365 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= -9.49D-04 DEPred=-4.79D-03 R= 1.98D-01 Trust test= 1.98D-01 RLast= 9.08D-01 DXMaxT set to 2.18D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00426 0.00624 0.00736 0.00926 Eigenvalues --- 0.01488 0.01915 0.02032 0.02178 0.02962 Eigenvalues --- 0.03214 0.03840 0.04433 0.04591 0.04788 Eigenvalues --- 0.04936 0.04996 0.05057 0.05225 0.05517 Eigenvalues --- 0.05672 0.06451 0.07581 0.07782 0.07865 Eigenvalues --- 0.08146 0.08558 0.08730 0.09519 0.10757 Eigenvalues --- 0.12680 0.15969 0.15995 0.16218 0.19143 Eigenvalues --- 0.22971 0.23391 0.24619 0.24952 0.25121 Eigenvalues --- 0.25758 0.26303 0.27591 0.28466 0.28609 Eigenvalues --- 0.29219 0.29689 0.32100 0.35850 0.36812 Eigenvalues --- 0.37061 0.37217 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37247 0.46956 Eigenvalues --- 0.52075 0.80186 0.95152 RFO step: Lambda=-2.32388659D-03 EMin= 3.88885485D-03 Quartic linear search produced a step of -0.41092. Iteration 1 RMS(Cart)= 0.01956191 RMS(Int)= 0.00142561 Iteration 2 RMS(Cart)= 0.00111245 RMS(Int)= 0.00080139 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00080139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85282 0.00152 0.01024 -0.00648 0.00380 2.85662 R2 2.52881 -0.00026 -0.00185 0.00797 0.00603 2.53484 R3 2.05349 -0.00008 -0.00129 0.00339 0.00210 2.05560 R4 2.94486 0.00405 0.00011 0.01095 0.01130 2.95615 R5 2.06524 -0.00003 -0.00114 0.00370 0.00256 2.06781 R6 2.93884 0.00072 0.00001 0.00103 0.00118 2.94002 R7 2.86119 0.00032 0.00429 -0.00599 -0.00182 2.85938 R8 2.93313 0.00651 0.00252 0.01426 0.01659 2.94972 R9 2.06501 -0.00002 -0.00145 0.00345 0.00200 2.06701 R10 2.93334 0.00353 -0.00085 0.01271 0.01174 2.94509 R11 2.05392 -0.00018 -0.00102 0.00221 0.00119 2.05510 R12 2.06896 -0.00021 -0.00171 0.00197 0.00026 2.06922 R13 2.90585 0.00235 0.00059 0.00588 0.00661 2.91246 R14 2.86209 0.00295 0.00305 0.00121 0.00392 2.86602 R15 2.07370 -0.00213 -0.00050 -0.00212 -0.00263 2.07107 R16 2.87050 0.00403 0.00627 -0.00563 0.00101 2.87150 R17 2.07716 -0.00204 -0.00624 0.01003 0.00380 2.08096 R18 2.06918 -0.00057 -0.00193 0.00294 0.00101 2.07019 R19 2.93922 -0.00027 -0.00276 0.00457 0.00184 2.94106 R20 2.07340 -0.00067 -0.00228 0.00392 0.00165 2.07505 R21 2.07027 -0.00087 -0.00144 0.00099 -0.00045 2.06982 R22 2.62758 0.00235 0.00570 -0.00287 0.00255 2.63013 R23 2.25448 0.00807 0.00566 -0.00202 0.00364 2.25812 R24 2.62503 0.00233 0.00383 -0.00095 0.00302 2.62805 R25 2.25437 0.00953 0.00709 -0.00425 0.00284 2.25721 A1 1.99563 0.00023 -0.00197 0.00212 0.00038 1.99601 A2 2.11872 0.00017 0.00150 -0.00145 0.00006 2.11877 A3 2.16782 -0.00037 0.00087 -0.00047 0.00041 2.16824 A4 1.85667 -0.00060 -0.01097 0.01255 0.00148 1.85816 A5 1.98434 0.00004 -0.00111 -0.00838 -0.00936 1.97498 A6 1.88867 -0.00149 -0.01466 0.00643 -0.00852 1.88015 A7 1.90489 -0.00023 0.00525 0.00120 0.00637 1.91126 A8 1.88876 0.00292 0.02751 -0.01640 0.01147 1.90023 A9 1.93673 -0.00048 -0.00517 0.00421 -0.00053 1.93621 A10 1.87144 0.00044 -0.00067 -0.00659 -0.00721 1.86423 A11 1.97427 -0.00013 -0.00585 0.00401 -0.00182 1.97245 A12 1.89006 -0.00185 0.00393 -0.01397 -0.01006 1.88000 A13 1.93116 -0.00154 -0.00204 -0.00920 -0.01157 1.91960 A14 1.86935 0.00255 -0.00443 0.02806 0.02383 1.89318 A15 1.92368 0.00067 0.00888 -0.00106 0.00780 1.93148 A16 2.00198 -0.00002 0.00030 -0.00261 -0.00223 1.99975 A17 2.16692 -0.00039 -0.00065 0.00124 0.00067 2.16759 A18 2.11423 0.00041 0.00011 0.00138 0.00157 2.11580 A19 1.89715 -0.00077 -0.01417 0.01758 0.00342 1.90057 A20 1.91509 0.00050 -0.00493 0.00248 -0.00187 1.91322 A21 1.96519 0.00121 0.02339 -0.02026 0.00265 1.96784 A22 1.96240 0.00070 0.00113 0.00598 0.00720 1.96960 A23 1.88930 -0.00008 0.00091 -0.01031 -0.00954 1.87976 A24 1.83522 -0.00152 -0.00536 0.00332 -0.00195 1.83327 A25 1.91861 -0.00229 0.00315 -0.00635 -0.00297 1.91564 A26 1.92280 -0.00021 0.00111 -0.00431 -0.00334 1.91946 A27 1.95428 0.00363 0.01805 -0.00649 0.01102 1.96530 A28 1.96449 0.00138 -0.00688 0.00546 -0.00148 1.96300 A29 1.81444 0.00044 0.00164 0.00182 0.00445 1.81890 A30 1.88724 -0.00281 -0.01750 0.01043 -0.00705 1.88020 A31 1.89835 0.00114 -0.00311 0.01806 0.01500 1.91336 A32 1.90920 -0.00003 0.00980 -0.01304 -0.00342 1.90578 A33 1.91129 -0.00008 -0.00211 -0.00152 -0.00334 1.90795 A34 1.85578 -0.00007 -0.00023 0.00027 0.00006 1.85583 A35 1.94824 -0.00112 -0.00404 -0.00250 -0.00642 1.94183 A36 1.93972 0.00020 -0.00014 -0.00106 -0.00143 1.93829 A37 1.91135 0.00005 0.00216 -0.00097 0.00190 1.91324 A38 1.92014 0.00024 0.01454 -0.01814 -0.00384 1.91630 A39 1.89619 -0.00016 -0.01508 0.01365 -0.00150 1.89469 A40 1.94319 -0.00022 0.00103 0.00249 0.00386 1.94705 A41 1.93593 0.00000 -0.00453 0.00055 -0.00429 1.93164 A42 1.85595 0.00010 0.00119 0.00260 0.00371 1.85965 A43 1.90524 0.00252 0.00622 -0.00759 -0.00199 1.90324 A44 2.25811 -0.00191 -0.00346 0.00116 -0.00371 2.25440 A45 2.11968 -0.00060 -0.00273 0.00470 0.00058 2.12026 A46 1.95117 -0.00199 -0.00721 0.01136 0.00558 1.95674 A47 1.91473 0.00083 0.00203 -0.00167 -0.00338 1.91135 A48 2.23968 0.00145 0.00368 0.00937 0.00694 2.24662 A49 2.11814 -0.00133 -0.00202 0.01236 0.00426 2.12239 D1 -1.02266 -0.00084 -0.00996 0.01291 0.00294 -1.01971 D2 -3.11963 -0.00018 -0.00849 0.00789 -0.00040 -3.12004 D3 1.00347 0.00152 0.00928 0.00342 0.01282 1.01629 D4 2.16539 -0.00134 -0.03337 0.00858 -0.02485 2.14054 D5 0.06841 -0.00068 -0.03190 0.00356 -0.02819 0.04022 D6 -2.09167 0.00102 -0.01413 -0.00090 -0.01497 -2.10664 D7 0.00295 -0.00002 -0.00226 -0.00725 -0.00947 -0.00652 D8 3.13431 0.00036 0.01751 -0.00668 0.01078 -3.13809 D9 3.09659 0.00052 0.02190 -0.00281 0.01921 3.11580 D10 -0.05523 0.00090 0.04167 -0.00224 0.03946 -0.01577 D11 -1.15978 -0.00001 0.03691 -0.05481 -0.01771 -1.17749 D12 0.99269 0.00068 0.02650 -0.03434 -0.00772 0.98497 D13 3.03022 -0.00015 0.03098 -0.04099 -0.00973 3.02049 D14 0.98787 -0.00045 0.03194 -0.05662 -0.02443 0.96345 D15 3.14034 0.00024 0.02153 -0.03615 -0.01444 3.12591 D16 -1.10531 -0.00059 0.02600 -0.04280 -0.01645 -1.12176 D17 3.09734 0.00059 0.04668 -0.06067 -0.01420 3.08315 D18 -1.03337 0.00128 0.03627 -0.04020 -0.00421 -1.03758 D19 1.00416 0.00045 0.04075 -0.04684 -0.00622 0.99794 D20 -0.96132 -0.00072 -0.02861 0.03178 0.00321 -0.95811 D21 -3.10246 -0.00062 -0.04138 0.04117 -0.00034 -3.10280 D22 1.15559 -0.00079 -0.04188 0.04031 -0.00181 1.15378 D23 1.04384 -0.00068 -0.03559 0.04135 0.00641 1.05025 D24 -1.09730 -0.00059 -0.04835 0.05074 0.00286 -1.09444 D25 -3.12244 -0.00075 -0.04886 0.04988 0.00139 -3.12105 D26 3.13341 0.00059 -0.01417 0.03502 0.02125 -3.12853 D27 0.99227 0.00069 -0.02694 0.04442 0.01770 1.00997 D28 -1.03287 0.00053 -0.02745 0.04355 0.01623 -1.01664 D29 1.00750 0.00139 -0.00102 0.01587 0.01491 1.02241 D30 -2.12420 0.00103 -0.02016 0.01532 -0.00467 -2.12887 D31 3.14134 -0.00033 -0.00768 0.00222 -0.00568 3.13566 D32 0.00964 -0.00069 -0.02682 0.00167 -0.02526 -0.01562 D33 -1.00429 -0.00089 0.00253 -0.00649 -0.00413 -1.00842 D34 2.14720 -0.00124 -0.01660 -0.00704 -0.02372 2.12348 D35 -0.93595 -0.00030 0.01781 -0.03480 -0.01694 -0.95289 D36 1.23874 -0.00028 0.01202 -0.03527 -0.02317 1.21557 D37 -2.94348 -0.00157 0.00252 -0.02931 -0.02711 -2.97059 D38 -3.09643 0.00054 0.02671 -0.02966 -0.00299 -3.09942 D39 -0.92174 0.00055 0.02092 -0.03013 -0.00922 -0.93096 D40 1.17922 -0.00074 0.01142 -0.02417 -0.01316 1.16607 D41 1.08960 -0.00096 0.01984 -0.04033 -0.02044 1.06916 D42 -3.01890 -0.00095 0.01405 -0.04080 -0.02667 -3.04557 D43 -0.91794 -0.00224 0.00455 -0.03484 -0.03061 -0.94855 D44 3.07481 0.00057 -0.02866 0.04688 0.01826 3.09307 D45 -1.18825 0.00111 -0.02530 0.05009 0.02480 -1.16345 D46 0.94146 0.00128 -0.02051 0.03948 0.01877 0.96023 D47 1.06165 -0.00032 -0.02754 0.04715 0.01962 1.08127 D48 3.08178 0.00021 -0.02418 0.05035 0.02616 3.10794 D49 -1.07169 0.00038 -0.01939 0.03975 0.02012 -1.05157 D50 -1.04028 -0.00039 -0.02741 0.04183 0.01428 -1.02600 D51 0.97985 0.00014 -0.02405 0.04503 0.02082 1.00067 D52 3.10956 0.00031 -0.01926 0.03443 0.01479 3.12435 D53 -0.03401 -0.00068 -0.02984 0.04307 0.01308 -0.02093 D54 -2.18444 0.00030 -0.02871 0.04945 0.02060 -2.16384 D55 2.06064 0.00270 -0.00583 0.03332 0.02707 2.08771 D56 2.07959 -0.00084 -0.05028 0.07115 0.02097 2.10056 D57 -0.07084 0.00014 -0.04915 0.07753 0.02848 -0.04236 D58 -2.10894 0.00254 -0.02628 0.06140 0.03495 -2.07399 D59 -2.15165 -0.00150 -0.05186 0.06390 0.01206 -2.13959 D60 1.98111 -0.00052 -0.05073 0.07028 0.01958 2.00068 D61 -0.05699 0.00188 -0.02785 0.05415 0.02605 -0.03095 D62 -2.07077 -0.00059 0.04624 -0.01009 0.03547 -2.03531 D63 1.05169 -0.00025 0.06030 -0.11625 -0.05629 0.99540 D64 2.11470 -0.00032 0.04859 -0.01248 0.03597 2.15067 D65 -1.04602 0.00001 0.06264 -0.11865 -0.05579 -1.10181 D66 0.01378 -0.00028 0.04970 -0.01604 0.03342 0.04720 D67 3.13624 0.00006 0.06375 -0.12221 -0.05834 3.07791 D68 2.15444 -0.00346 0.01319 -0.08714 -0.07368 2.08076 D69 -1.14387 0.00334 0.10323 0.06053 0.16377 -0.98010 D70 0.08410 -0.00283 -0.00128 -0.07739 -0.07845 0.00565 D71 3.06898 0.00397 0.08876 0.07028 0.15900 -3.05521 D72 -2.00721 -0.00332 0.01370 -0.08959 -0.07570 -2.08291 D73 0.97767 0.00348 0.10373 0.05808 0.16175 1.13942 D74 0.01031 -0.00022 0.03346 -0.04800 -0.01439 -0.00408 D75 2.13768 -0.00004 0.05422 -0.06987 -0.01539 2.12229 D76 -2.08242 -0.00005 0.05344 -0.06466 -0.01106 -2.09348 D77 -2.09292 -0.00087 0.04125 -0.06802 -0.02682 -2.11974 D78 0.03445 -0.00069 0.06201 -0.08989 -0.02782 0.00663 D79 2.09753 -0.00071 0.06123 -0.08468 -0.02349 2.07404 D80 2.12164 -0.00018 0.04425 -0.06601 -0.02178 2.09986 D81 -2.03418 0.00000 0.06501 -0.08789 -0.02278 -2.05696 D82 0.02891 -0.00002 0.06423 -0.08268 -0.01845 0.01046 D83 0.04136 -0.00166 -0.05342 -0.03420 -0.08773 -0.04637 D84 -3.08290 -0.00195 -0.06617 0.06202 -0.00429 -3.08719 D85 -0.08081 0.00298 0.03421 0.07159 0.10617 0.02536 D86 -3.07852 -0.00354 -0.04823 -0.06379 -0.11166 3.09301 Item Value Threshold Converged? Maximum Force 0.009526 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.140273 0.001800 NO RMS Displacement 0.019535 0.001200 NO Predicted change in Energy=-2.452357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628700 0.854333 -1.023624 2 6 0 0.839901 0.569214 -0.806757 3 6 0 0.230986 3.090913 -0.834317 4 6 0 -0.942323 2.158401 -1.042378 5 1 0 -1.351999 0.049386 -1.133859 6 1 0 -1.949784 2.542740 -1.183779 7 6 0 1.606596 1.284814 -1.967456 8 1 0 1.361516 0.789372 -2.912691 9 6 0 1.257113 2.785871 -1.970317 10 1 0 0.858847 3.121421 -2.934643 11 1 0 -0.052368 4.147072 -0.860202 12 1 0 1.076871 -0.499012 -0.816363 13 6 0 0.886449 2.730657 0.532952 14 1 0 1.776389 3.359034 0.693503 15 1 0 0.188448 2.972696 1.341854 16 6 0 1.253822 1.218348 0.545199 17 1 0 2.327366 1.065314 0.717950 18 1 0 0.730359 0.699777 1.355605 19 6 0 3.112551 1.231711 -1.795859 20 8 0 3.598531 2.527203 -1.645397 21 8 0 2.812216 4.644223 -1.603349 22 8 0 3.825660 0.280112 -1.678237 23 6 0 2.591389 3.480057 -1.753986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511659 0.000000 3 C 2.403578 2.594322 0.000000 4 C 1.341381 2.399449 1.513118 0.000000 5 H 1.087774 2.276322 3.441868 2.150383 0.000000 6 H 2.149798 3.437920 2.275605 1.087514 2.564499 7 C 2.464280 1.564329 2.537381 2.848844 3.312770 8 H 2.744768 2.180713 3.300731 3.268025 3.327910 9 C 2.860657 2.538013 1.560924 2.468261 3.872400 10 H 3.317299 3.322953 2.192375 2.784293 4.191427 11 H 3.346788 3.687827 1.093814 2.186326 4.307547 12 H 2.187115 1.094237 3.688280 3.345156 2.510170 13 C 2.870400 2.543388 1.558473 2.480635 3.870158 14 H 3.873823 3.303163 2.189610 3.441831 4.907121 15 H 3.278823 3.289019 2.179794 2.761572 4.128907 16 C 2.477419 1.555793 2.540818 2.868302 3.313006 17 H 3.437429 2.187098 3.302634 3.870977 4.242526 18 H 2.744387 2.169068 3.280650 3.267380 3.310083 19 C 3.838714 2.565573 3.561547 4.227115 4.665656 20 O 4.588527 3.485266 3.509413 4.595542 5.559586 21 O 5.151626 4.596769 3.109168 4.537683 6.218813 22 O 4.538675 3.123750 4.640526 5.163908 5.211308 23 C 4.218629 3.526749 2.562953 3.839308 5.263494 6 7 8 9 10 6 H 0.000000 7 C 3.852839 0.000000 8 H 4.126517 1.094987 0.000000 9 C 3.310883 1.541207 2.210198 0.000000 10 H 3.359881 2.206288 2.385709 1.095962 0.000000 11 H 2.505748 3.488652 4.181617 2.190882 2.487082 12 H 4.306726 2.188071 2.477003 3.486338 4.200259 13 C 3.320647 2.976762 3.983306 2.531165 3.489652 14 H 4.251458 3.378154 4.447462 2.773824 3.749905 15 H 3.337023 3.976383 4.923834 3.485316 4.331279 16 C 3.873819 2.538169 3.486061 2.963944 3.985849 17 H 4.908500 2.789103 3.767036 3.366383 4.441346 18 H 4.126518 3.486086 4.315638 3.961189 4.928194 19 C 5.265043 1.516630 2.123465 2.426623 3.153889 20 O 5.567507 2.369612 3.103277 2.377965 3.085631 21 O 5.221965 3.587719 4.321896 2.450813 2.811925 22 O 6.222518 2.453022 2.802718 3.600218 4.295762 23 C 4.671826 2.415467 3.177258 1.519535 2.127034 11 12 13 14 15 11 H 0.000000 12 H 4.781547 0.000000 13 C 2.197381 3.505378 0.000000 14 H 2.525739 4.201612 1.101194 0.000000 15 H 2.507230 4.183294 1.095495 1.758173 0.000000 16 C 3.501243 2.198747 1.556339 2.208530 2.201685 17 H 4.201300 2.522890 2.209940 2.359093 2.932973 18 H 4.172086 2.504918 2.196724 2.933293 2.336668 19 C 4.403577 2.845840 3.553271 3.536631 4.628893 20 O 4.070573 4.025424 3.484536 3.079383 4.555304 21 O 3.000877 5.484855 3.454576 2.828458 4.283968 22 O 5.537297 2.984242 4.419671 4.393680 5.440613 23 C 2.869357 4.359574 2.949323 2.582455 3.951679 16 17 18 19 20 16 C 0.000000 17 H 1.098070 0.000000 18 H 1.095302 1.758025 0.000000 19 C 2.989249 2.638833 3.986166 0.000000 20 O 3.465469 3.055878 4.535627 1.391803 0.000000 21 O 4.333760 4.293262 5.352401 3.431108 2.258725 22 O 3.526799 2.933111 4.354447 1.194947 2.258779 23 C 3.491513 3.465712 4.567597 2.308338 1.390704 21 22 23 21 O 0.000000 22 O 4.480864 0.000000 23 C 1.194462 3.430570 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 -2.323226 -0.731268 -0.638291 2 6 0 -1.081274 -1.310335 -0.000050 3 6 0 -1.136449 1.282244 -0.077473 4 6 0 -2.349188 0.609142 -0.682223 5 1 0 -3.122258 -1.371148 -1.006196 6 1 0 -3.165825 1.191152 -1.103003 7 6 0 0.132894 -0.781050 -0.832382 8 1 0 0.098211 -1.225936 -1.832317 9 6 0 0.107937 0.759678 -0.861636 10 1 0 0.102312 1.159250 -1.882148 11 1 0 -1.181467 2.373762 -0.132164 12 1 0 -1.070834 -2.404504 0.006121 13 6 0 -1.021029 0.810031 1.403247 14 1 0 -0.117758 1.243376 1.860348 15 1 0 -1.871782 1.199697 1.972887 16 6 0 -0.984576 -0.745287 1.446276 17 1 0 -0.070066 -1.114227 1.929301 18 1 0 -1.825071 -1.135805 2.030014 19 6 0 1.469811 -1.141292 -0.213475 20 8 0 2.133484 0.027916 0.146532 21 8 0 1.811175 2.261842 0.059759 22 8 0 1.906994 -2.217995 0.064878 23 6 0 1.420317 1.166515 -0.212691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688375 0.9192841 0.6802574 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.1909500844 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000989 0.000863 -0.001530 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.754902895 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0091 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 -0.002093905 0.002482828 -0.000217045 2 6 0.001670462 -0.000883166 0.000116202 3 6 -0.000142575 0.001256830 0.001557661 4 6 -0.000757914 -0.002529453 -0.000557346 5 1 0.000430090 0.000832642 -0.000340755 6 1 0.000401739 -0.000571510 0.000551488 7 6 -0.002437064 -0.002344931 -0.004352339 8 1 -0.001010002 0.000288795 0.000323563 9 6 0.001432421 -0.000998732 -0.003331104 10 1 -0.001068356 -0.000246139 0.001293192 11 1 0.000521142 -0.000685659 -0.000413729 12 1 -0.000193707 0.000982489 0.000235205 13 6 0.002801538 0.001476692 0.000008062 14 1 -0.002816898 -0.002064940 -0.000295904 15 1 -0.000000827 -0.000582074 -0.001285884 16 6 0.000384531 -0.000684199 0.001217544 17 1 -0.001349546 0.000622814 -0.000033466 18 1 0.000542970 0.000214404 -0.000546923 19 6 -0.005681523 0.005942446 0.010921038 20 8 0.006695711 0.001796760 -0.004054527 21 8 0.002589524 0.005974278 -0.002480101 22 8 0.003620972 -0.003620666 -0.004107735 23 6 -0.003538784 -0.006659509 0.005792904 ------------------------------------------------------------------- Cartesian Forces: Max 0.010921038 RMS 0.002798930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005984158 RMS 0.001114846 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= -1.27D-03 DEPred=-2.45D-03 R= 5.17D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 3.6707D+00 1.2299D+00 Trust test= 5.17D-01 RLast= 4.10D-01 DXMaxT set to 2.18D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00501 0.00621 0.00727 0.00925 Eigenvalues --- 0.01464 0.01932 0.02076 0.02744 0.03144 Eigenvalues --- 0.03342 0.03920 0.04327 0.04614 0.04739 Eigenvalues --- 0.04956 0.05043 0.05134 0.05228 0.05537 Eigenvalues --- 0.05677 0.06420 0.07543 0.07795 0.07833 Eigenvalues --- 0.08145 0.08607 0.08903 0.09503 0.10692 Eigenvalues --- 0.12663 0.15970 0.16008 0.16246 0.19076 Eigenvalues --- 0.23207 0.23510 0.24577 0.24950 0.25127 Eigenvalues --- 0.25870 0.26437 0.27609 0.28487 0.28564 Eigenvalues --- 0.29365 0.29711 0.31750 0.35534 0.36792 Eigenvalues --- 0.37077 0.37203 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37252 0.46359 Eigenvalues --- 0.51363 0.80182 0.90055 RFO step: Lambda=-2.61064140D-03 EMin= 4.07043848D-03 Quartic linear search produced a step of -0.30370. Iteration 1 RMS(Cart)= 0.02775891 RMS(Int)= 0.00601827 Iteration 2 RMS(Cart)= 0.00491256 RMS(Int)= 0.00202470 Iteration 3 RMS(Cart)= 0.00007389 RMS(Int)= 0.00202300 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00202300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85662 0.00126 -0.00115 0.01752 0.01650 2.87312 R2 2.53484 -0.00274 -0.00183 0.00182 -0.00028 2.53457 R3 2.05560 -0.00087 -0.00064 -0.00298 -0.00361 2.05198 R4 2.95615 -0.00034 -0.00343 0.00198 -0.00094 2.95522 R5 2.06781 -0.00100 -0.00078 -0.00349 -0.00426 2.06354 R6 2.94002 -0.00013 -0.00036 -0.00083 -0.00133 2.93869 R7 2.85938 0.00098 0.00055 0.00347 0.00366 2.86304 R8 2.94972 0.00056 -0.00504 0.00106 -0.00424 2.94547 R9 2.06701 -0.00079 -0.00061 -0.00344 -0.00405 2.06296 R10 2.94509 -0.00090 -0.00357 -0.00169 -0.00518 2.93991 R11 2.05510 -0.00064 -0.00036 -0.00266 -0.00302 2.05209 R12 2.06922 -0.00018 -0.00008 -0.00323 -0.00331 2.06592 R13 2.91246 -0.00121 -0.00201 -0.00479 -0.00655 2.90591 R14 2.86602 0.00206 -0.00119 0.01249 0.01421 2.88022 R15 2.07107 -0.00082 0.00080 -0.00750 -0.00670 2.06437 R16 2.87150 0.00238 -0.00031 0.00773 0.00446 2.87597 R17 2.08096 -0.00350 -0.00115 -0.00159 -0.00274 2.07821 R18 2.07019 -0.00108 -0.00031 -0.00556 -0.00587 2.06432 R19 2.94106 -0.00064 -0.00056 -0.00281 -0.00347 2.93759 R20 2.07505 -0.00141 -0.00050 -0.00586 -0.00636 2.06869 R21 2.06982 -0.00077 0.00014 -0.00546 -0.00532 2.06450 R22 2.63013 0.00132 -0.00077 0.01391 0.01495 2.64508 R23 2.25812 0.00464 -0.00111 0.02048 0.01938 2.27750 R24 2.62805 0.00102 -0.00092 0.01422 0.01166 2.63971 R25 2.25721 0.00598 -0.00086 0.02129 0.02043 2.27764 A1 1.99601 0.00022 -0.00012 0.00208 0.00218 1.99820 A2 2.11877 0.00018 -0.00002 0.00195 0.00173 2.12050 A3 2.16824 -0.00040 -0.00013 -0.00344 -0.00377 2.16447 A4 1.85816 -0.00060 -0.00045 0.00256 0.00239 1.86055 A5 1.97498 0.00029 0.00284 -0.00564 -0.00298 1.97200 A6 1.88015 -0.00016 0.00259 -0.00924 -0.00675 1.87340 A7 1.91126 0.00008 -0.00193 0.00977 0.00757 1.91883 A8 1.90023 0.00062 -0.00348 0.00616 0.00285 1.90309 A9 1.93621 -0.00022 0.00016 -0.00316 -0.00291 1.93330 A10 1.86423 -0.00009 0.00219 -0.00340 -0.00120 1.86304 A11 1.97245 0.00008 0.00055 -0.00425 -0.00378 1.96867 A12 1.88000 -0.00036 0.00306 0.00426 0.00742 1.88742 A13 1.91960 -0.00025 0.00351 -0.01018 -0.00653 1.91306 A14 1.89318 0.00035 -0.00724 0.00290 -0.00445 1.88873 A15 1.93148 0.00027 -0.00237 0.01071 0.00826 1.93974 A16 1.99975 0.00006 0.00068 -0.00655 -0.00611 1.99365 A17 2.16759 -0.00039 -0.00020 0.00001 -0.00016 2.16742 A18 2.11580 0.00033 -0.00048 0.00628 0.00582 2.12162 A19 1.90057 -0.00051 -0.00104 0.00460 0.00376 1.90433 A20 1.91322 0.00055 0.00057 -0.00314 -0.00345 1.90977 A21 1.96784 0.00060 -0.00081 0.00267 0.00105 1.96889 A22 1.96960 -0.00010 -0.00219 -0.00086 -0.00305 1.96656 A23 1.87976 0.00079 0.00290 0.00843 0.01056 1.89032 A24 1.83327 -0.00132 0.00059 -0.01196 -0.00916 1.82411 A25 1.91564 -0.00053 0.00090 0.00422 0.00578 1.92142 A26 1.91946 -0.00055 0.00102 -0.01541 -0.01452 1.90493 A27 1.96530 0.00097 -0.00335 0.01110 0.00715 1.97245 A28 1.96300 0.00020 0.00045 -0.00454 -0.00403 1.95898 A29 1.81890 0.00017 -0.00135 0.01204 0.00985 1.82875 A30 1.88020 -0.00018 0.00214 -0.00592 -0.00318 1.87702 A31 1.91336 0.00007 -0.00456 0.01014 0.00567 1.91902 A32 1.90578 -0.00061 0.00104 -0.00867 -0.00777 1.89801 A33 1.90795 0.00060 0.00102 0.00200 0.00307 1.91101 A34 1.85583 0.00029 -0.00002 0.00522 0.00524 1.86107 A35 1.94183 -0.00029 0.00195 -0.00101 0.00083 1.94266 A36 1.93829 -0.00009 0.00043 -0.00763 -0.00716 1.93113 A37 1.91324 -0.00064 -0.00058 -0.00104 -0.00178 1.91147 A38 1.91630 0.00060 0.00117 0.00222 0.00332 1.91962 A39 1.89469 0.00002 0.00046 -0.00076 -0.00015 1.89454 A40 1.94705 -0.00026 -0.00117 0.00091 -0.00005 1.94700 A41 1.93164 0.00044 0.00130 -0.00337 -0.00219 1.92945 A42 1.85965 -0.00013 -0.00113 0.00211 0.00096 1.86061 A43 1.90324 0.00294 0.00061 0.01750 0.01142 1.91467 A44 2.25440 -0.00091 0.00113 -0.00019 -0.01493 2.23946 A45 2.12026 -0.00165 -0.00017 0.00924 -0.00746 2.11280 A46 1.95674 -0.00355 -0.00169 -0.01675 -0.01535 1.94140 A47 1.91135 0.00185 0.00103 0.00245 0.00344 1.91479 A48 2.24662 0.00046 -0.00211 -0.00619 -0.00462 2.24200 A49 2.12239 -0.00212 -0.00129 -0.00074 0.00170 2.12410 D1 -1.01971 -0.00019 -0.00089 0.00888 0.00784 -1.01188 D2 -3.12004 -0.00007 0.00012 -0.00160 -0.00138 -3.12141 D3 1.01629 0.00015 -0.00389 0.01277 0.00903 1.02532 D4 2.14054 -0.00022 0.00755 -0.02494 -0.01761 2.12293 D5 0.04022 -0.00009 0.00856 -0.03541 -0.02682 0.01340 D6 -2.10664 0.00012 0.00455 -0.02104 -0.01642 -2.12305 D7 -0.00652 0.00021 0.00288 -0.01260 -0.00974 -0.01626 D8 -3.13809 0.00024 -0.00327 0.01686 0.01353 -3.12457 D9 3.11580 0.00024 -0.00583 0.02237 0.01651 3.13231 D10 -0.01577 0.00027 -0.01199 0.05183 0.03977 0.02400 D11 -1.17749 0.00031 0.00538 -0.00866 -0.00322 -1.18071 D12 0.98497 0.00021 0.00234 -0.00874 -0.00680 0.97817 D13 3.02049 -0.00071 0.00296 -0.02402 -0.01976 3.00074 D14 0.96345 0.00034 0.00742 -0.00826 -0.00094 0.96251 D15 3.12591 0.00024 0.00438 -0.00834 -0.00452 3.12139 D16 -1.12176 -0.00068 0.00500 -0.02362 -0.01747 -1.13923 D17 3.08315 0.00051 0.00431 -0.00226 0.00199 3.08514 D18 -1.03758 0.00040 0.00128 -0.00234 -0.00158 -1.03916 D19 0.99794 -0.00051 0.00189 -0.01762 -0.01454 0.98340 D20 -0.95811 -0.00002 -0.00097 -0.00843 -0.00938 -0.96750 D21 -3.10280 0.00034 0.00010 -0.01034 -0.01033 -3.11313 D22 1.15378 0.00015 0.00055 -0.01365 -0.01322 1.14055 D23 1.05025 -0.00049 -0.00195 -0.00714 -0.00868 1.04156 D24 -1.09444 -0.00013 -0.00087 -0.00904 -0.00963 -1.10407 D25 -3.12105 -0.00032 -0.00042 -0.01236 -0.01252 -3.13357 D26 -3.12853 -0.00012 -0.00645 0.00698 0.00073 -3.12779 D27 1.00997 0.00023 -0.00537 0.00507 -0.00021 1.00976 D28 -1.01664 0.00005 -0.00493 0.00176 -0.00310 -1.01974 D29 1.02241 0.00009 -0.00453 0.01116 0.00655 1.02897 D30 -2.12887 0.00005 0.00142 -0.01737 -0.01607 -2.14494 D31 3.13566 -0.00023 0.00172 -0.00641 -0.00463 3.13103 D32 -0.01562 -0.00027 0.00767 -0.03494 -0.02726 -0.04288 D33 -1.00842 -0.00009 0.00125 0.00740 0.00865 -0.99977 D34 2.12348 -0.00013 0.00720 -0.02113 -0.01397 2.10951 D35 -0.95289 0.00012 0.00514 -0.01409 -0.00932 -0.96221 D36 1.21557 -0.00037 0.00704 -0.02745 -0.02032 1.19525 D37 -2.97059 -0.00033 0.00823 -0.03829 -0.02969 -3.00028 D38 -3.09942 0.00023 0.00091 -0.00069 -0.00013 -3.09955 D39 -0.93096 -0.00026 0.00280 -0.01406 -0.01113 -0.94209 D40 1.16607 -0.00022 0.00400 -0.02490 -0.02050 1.14556 D41 1.06916 -0.00017 0.00621 -0.00943 -0.00350 1.06565 D42 -3.04557 -0.00066 0.00810 -0.02280 -0.01450 -3.06007 D43 -0.94855 -0.00062 0.00930 -0.03364 -0.02388 -0.97242 D44 3.09307 0.00007 -0.00555 0.00624 0.00075 3.09382 D45 -1.16345 0.00011 -0.00753 0.01330 0.00579 -1.15766 D46 0.96023 -0.00001 -0.00570 -0.00027 -0.00594 0.95430 D47 1.08127 0.00018 -0.00596 0.00652 0.00058 1.08185 D48 3.10794 0.00022 -0.00794 0.01358 0.00562 3.11356 D49 -1.05157 0.00011 -0.00611 0.00001 -0.00610 -1.05767 D50 -1.02600 0.00010 -0.00434 0.01065 0.00643 -1.01956 D51 1.00067 0.00014 -0.00632 0.01771 0.01147 1.01215 D52 3.12435 0.00002 -0.00449 0.00414 -0.00025 3.12410 D53 -0.02093 -0.00034 -0.00397 0.00798 0.00439 -0.01654 D54 -2.16384 0.00061 -0.00626 0.02789 0.02165 -2.14220 D55 2.08771 0.00062 -0.00822 0.03006 0.02162 2.10933 D56 2.10056 -0.00067 -0.00637 0.01105 0.00468 2.10524 D57 -0.04236 0.00028 -0.00865 0.03096 0.02193 -0.02042 D58 -2.07399 0.00029 -0.01062 0.03313 0.02191 -2.05208 D59 -2.13959 -0.00058 -0.00366 0.01344 0.01022 -2.12937 D60 2.00068 0.00037 -0.00595 0.03334 0.02748 2.02816 D61 -0.03095 0.00038 -0.00791 0.03552 0.02745 -0.00350 D62 -2.03531 -0.00159 -0.01077 -0.04933 -0.06030 -2.09561 D63 0.99540 0.00235 0.01710 0.22889 0.24456 1.23996 D64 2.15067 -0.00185 -0.01092 -0.06235 -0.07283 2.07784 D65 -1.10181 0.00209 0.01694 0.21587 0.23203 -0.86978 D66 0.04720 -0.00142 -0.01015 -0.05924 -0.06966 -0.02246 D67 3.07791 0.00251 0.01772 0.21898 0.23520 -2.97008 D68 2.08076 0.00085 0.02238 0.01731 0.03987 2.12063 D69 -0.98010 -0.00180 -0.04974 0.08130 0.03190 -0.94820 D70 0.00565 0.00089 0.02383 -0.00093 0.02288 0.02853 D71 -3.05521 -0.00177 -0.04829 0.06306 0.01491 -3.04030 D72 -2.08291 0.00066 0.02299 0.00094 0.02399 -2.05892 D73 1.13942 -0.00200 -0.04912 0.06493 0.01602 1.15544 D74 -0.00408 0.00009 0.00437 0.00906 0.01361 0.00953 D75 2.12229 0.00024 0.00467 0.01175 0.01655 2.13884 D76 -2.09348 0.00019 0.00336 0.01278 0.01628 -2.07720 D77 -2.11974 -0.00022 0.00815 -0.00433 0.00389 -2.11585 D78 0.00663 -0.00007 0.00845 -0.00163 0.00683 0.01346 D79 2.07404 -0.00012 0.00713 -0.00061 0.00657 2.08061 D80 2.09986 -0.00034 0.00662 -0.00527 0.00143 2.10129 D81 -2.05696 -0.00019 0.00692 -0.00258 0.00438 -2.05258 D82 0.01046 -0.00024 0.00560 -0.00155 0.00411 0.01457 D83 -0.04637 0.00218 0.02664 0.06246 0.08886 0.04249 D84 -3.08719 -0.00142 0.00130 -0.18962 -0.18940 3.00660 D85 0.02536 -0.00198 -0.03224 -0.03875 -0.07023 -0.04487 D86 3.09301 0.00057 0.03391 -0.09767 -0.06325 3.02976 Item Value Threshold Converged? Maximum Force 0.005984 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.301690 0.001800 NO RMS Displacement 0.031020 0.001200 NO Predicted change in Energy=-1.949076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637148 0.858720 -1.018295 2 6 0 0.837329 0.565625 -0.791145 3 6 0 0.234444 3.087510 -0.831554 4 6 0 -0.946086 2.163492 -1.050501 5 1 0 -1.360974 0.059725 -1.147830 6 1 0 -1.951911 2.549132 -1.187672 7 6 0 1.617000 1.274745 -1.946497 8 1 0 1.381859 0.780604 -2.892911 9 6 0 1.266345 2.771942 -1.956309 10 1 0 0.859015 3.094929 -2.917110 11 1 0 -0.041211 4.142999 -0.872843 12 1 0 1.064460 -0.502471 -0.789347 13 6 0 0.882171 2.729934 0.536983 14 1 0 1.773805 3.351644 0.704011 15 1 0 0.176485 2.974786 1.334083 16 6 0 1.235804 1.216427 0.563835 17 1 0 2.301260 1.055726 0.757111 18 1 0 0.693223 0.710005 1.365500 19 6 0 3.127900 1.237580 -1.749451 20 8 0 3.627301 2.543451 -1.682369 21 8 0 2.801779 4.661507 -1.606362 22 8 0 3.869878 0.291982 -1.837885 23 6 0 2.597107 3.483662 -1.759595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520389 0.000000 3 C 2.400426 2.593261 0.000000 4 C 1.341234 2.408529 1.515056 0.000000 5 H 1.085862 2.283789 3.436985 2.146495 0.000000 6 H 2.148205 3.445489 2.279653 1.085918 2.558895 7 C 2.473018 1.563834 2.537849 2.856937 3.313981 8 H 2.756206 2.181777 3.299631 3.275085 3.329881 9 C 2.857197 2.531698 1.558678 2.466891 3.861679 10 H 3.293119 3.304175 2.177082 2.758658 4.155860 11 H 3.341075 3.684577 1.091672 2.183760 4.300060 12 H 2.191057 1.091980 3.684925 3.349307 2.515413 13 C 2.868564 2.539717 1.555734 2.486661 3.873023 14 H 3.872170 3.297632 2.190288 3.447872 4.908450 15 H 3.267020 3.279842 2.169344 2.757644 4.125682 16 C 2.477709 1.555087 2.539840 2.874658 3.318284 17 H 3.438767 2.186410 3.305107 3.878126 4.246501 18 H 2.733950 2.166271 3.269565 3.261444 3.310501 19 C 3.854051 2.572273 3.554836 4.235942 4.679667 20 O 4.633016 3.534122 3.539967 4.632439 5.597992 21 O 5.160739 4.615180 3.109502 4.538232 6.222151 22 O 4.615864 3.219767 4.695110 5.226474 5.281281 23 C 4.230869 3.542549 2.569120 3.847062 5.269157 6 7 8 9 10 6 H 0.000000 7 C 3.864842 0.000000 8 H 4.141202 1.093237 0.000000 9 C 3.316266 1.537743 2.203632 0.000000 10 H 3.345169 2.197658 2.372773 1.092417 0.000000 11 H 2.508047 3.482711 4.172709 2.182521 2.467364 12 H 4.309227 2.191527 2.484352 3.482002 4.184599 13 C 3.322521 2.970727 3.976650 2.523066 3.473401 14 H 4.254815 3.370948 4.438662 2.769635 3.743696 15 H 3.327236 3.965782 4.912722 3.472121 4.307310 16 C 3.873682 2.539779 3.487172 2.961704 3.973376 17 H 4.909369 2.797441 3.774076 3.373292 4.442783 18 H 4.110695 3.484483 4.314310 3.951515 4.904702 19 C 5.276385 1.524148 2.136584 2.421248 3.156107 20 O 5.601104 2.391796 3.100815 2.387753 3.080928 21 O 5.218716 3.604102 4.328139 2.459771 2.818963 22 O 6.277797 2.460300 2.746283 3.597584 4.252826 23 C 4.679104 2.423811 3.172973 1.521897 2.124127 11 12 13 14 15 11 H 0.000000 12 H 4.775968 0.000000 13 C 2.199317 3.498688 0.000000 14 H 2.531204 4.193744 1.099742 0.000000 15 H 2.506518 4.169984 1.092389 1.757965 0.000000 16 C 3.501376 2.194327 1.554503 2.206410 2.192548 17 H 4.204185 2.519758 2.205729 2.356325 2.920677 18 H 4.163534 2.500256 2.191404 2.929758 2.323195 19 C 4.387842 2.864849 3.535278 3.510315 4.608352 20 O 4.083119 4.079618 3.534973 3.127848 4.603603 21 O 2.981525 5.509306 3.465516 2.847858 4.287588 22 O 5.572993 3.098541 4.528796 4.496253 5.558774 23 C 2.860381 4.379457 2.963678 2.600887 3.960961 16 17 18 19 20 16 C 0.000000 17 H 1.094704 0.000000 18 H 1.092485 1.753694 0.000000 19 C 2.988606 2.645611 3.988597 0.000000 20 O 3.539164 3.150043 4.610840 1.399714 0.000000 21 O 4.362409 4.340298 5.375159 3.442397 2.274516 22 O 3.682554 3.126959 4.530735 1.205201 2.269833 23 C 3.520204 3.509446 4.591750 2.307970 1.396875 21 22 23 21 O 0.000000 22 O 4.504130 0.000000 23 C 1.205275 3.436989 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 -2.320027 -0.771043 -0.648767 2 6 0 -1.079212 -1.329118 0.029844 3 6 0 -1.158931 1.259224 -0.108476 4 6 0 -2.354854 0.567272 -0.730059 5 1 0 -3.097835 -1.423453 -1.034089 6 1 0 -3.172659 1.130775 -1.169237 7 6 0 0.148924 -0.807532 -0.785758 8 1 0 0.145009 -1.272436 -1.775210 9 6 0 0.103760 0.728115 -0.852124 10 1 0 0.095923 1.097507 -1.880162 11 1 0 -1.206070 2.346285 -0.196936 12 1 0 -1.066680 -2.420465 0.064856 13 6 0 -1.066119 0.821069 1.381395 14 1 0 -0.177497 1.268916 1.849599 15 1 0 -1.933278 1.213499 1.917443 16 6 0 -1.026716 -0.730725 1.464231 17 1 0 -0.130062 -1.083091 1.984063 18 1 0 -1.883021 -1.106467 2.029106 19 6 0 1.480638 -1.121847 -0.114364 20 8 0 2.164151 0.068759 0.158522 21 8 0 1.765449 2.305108 0.043619 22 8 0 2.022821 -2.191501 0.005580 23 6 0 1.407004 1.182918 -0.211124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2672795 0.9038322 0.6702356 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 831.1751211396 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.006321 0.004174 -0.008933 Ang= 1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.753234973 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0093 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 0.001649596 0.001979966 -0.001965140 2 6 -0.004471769 0.001561203 -0.000342678 3 6 0.000304145 0.000765683 0.000250384 4 6 0.002431540 -0.003515481 0.002297861 5 1 -0.000259319 -0.000520672 0.000476589 6 1 -0.000232248 0.000142485 -0.000377976 7 6 -0.000240455 -0.000770099 0.010538307 8 1 0.002272585 -0.000885762 -0.000024127 9 6 0.001465142 0.001291420 -0.002416469 10 1 -0.000929988 0.000308675 -0.001492412 11 1 0.000362527 0.000782956 0.000560706 12 1 0.000152918 -0.000514394 -0.000492491 13 6 0.001250027 0.001234853 0.000393948 14 1 -0.002327258 -0.001205779 -0.000531056 15 1 -0.000520132 0.000416857 0.000890769 16 6 -0.001062019 0.000128099 -0.001325015 17 1 0.001371325 0.000220697 0.000172996 18 1 -0.000064704 -0.000847270 0.000787917 19 6 0.009423067 -0.005261978 -0.027595731 20 8 -0.003289908 -0.000263763 0.004704326 21 8 -0.000257134 -0.012908713 -0.005501574 22 8 -0.008282827 0.009744130 0.011156240 23 6 0.001254889 0.008116887 0.009834624 ------------------------------------------------------------------- Cartesian Forces: Max 0.027595731 RMS 0.005062284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013557607 RMS 0.001976168 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 6 8 7 DE= 1.67D-03 DEPred=-1.95D-03 R=-8.56D-01 Trust test=-8.56D-01 RLast= 5.08D-01 DXMaxT set to 1.09D+00 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67404. Iteration 1 RMS(Cart)= 0.02079321 RMS(Int)= 0.00139818 Iteration 2 RMS(Cart)= 0.00114426 RMS(Int)= 0.00044070 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00044070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87312 -0.00234 -0.01112 0.00000 -0.01114 2.86198 R2 2.53457 -0.00208 0.00019 0.00000 0.00025 2.53482 R3 2.05198 0.00050 0.00244 0.00000 0.00244 2.05442 R4 2.95522 0.00025 0.00063 0.00000 0.00053 2.95575 R5 2.06354 0.00053 0.00287 0.00000 0.00287 2.06642 R6 2.93869 0.00014 0.00090 0.00000 0.00092 2.93961 R7 2.86304 -0.00013 -0.00247 0.00000 -0.00240 2.86064 R8 2.94547 0.00086 0.00286 0.00000 0.00291 2.94838 R9 2.06296 0.00065 0.00273 0.00000 0.00273 2.06569 R10 2.93991 -0.00057 0.00349 0.00000 0.00347 2.94338 R11 2.05209 0.00032 0.00203 0.00000 0.00203 2.05412 R12 2.06592 -0.00007 0.00223 0.00000 0.00223 2.06815 R13 2.90591 0.00038 0.00441 0.00000 0.00437 2.91028 R14 2.88022 -0.00145 -0.00958 0.00000 -0.01013 2.87009 R15 2.06437 0.00175 0.00452 0.00000 0.00452 2.06888 R16 2.87597 -0.00125 -0.00301 0.00000 -0.00244 2.87353 R17 2.07821 -0.00265 0.00185 0.00000 0.00185 2.08006 R18 2.06432 0.00108 0.00396 0.00000 0.00396 2.06827 R19 2.93759 0.00021 0.00234 0.00000 0.00235 2.93994 R20 2.06869 0.00133 0.00429 0.00000 0.00429 2.07298 R21 2.06450 0.00101 0.00359 0.00000 0.00359 2.06809 R22 2.64508 -0.00345 -0.01008 0.00000 -0.01043 2.63465 R23 2.27750 -0.01356 -0.01306 0.00000 -0.01306 2.26444 R24 2.63971 -0.00378 -0.00786 0.00000 -0.00756 2.63215 R25 2.27764 -0.01336 -0.01377 0.00000 -0.01377 2.26387 A1 1.99820 -0.00012 -0.00147 0.00000 -0.00151 1.99669 A2 2.12050 -0.00015 -0.00117 0.00000 -0.00111 2.11939 A3 2.16447 0.00027 0.00254 0.00000 0.00259 2.16706 A4 1.86055 0.00012 -0.00161 0.00000 -0.00168 1.85887 A5 1.97200 0.00016 0.00201 0.00000 0.00205 1.97405 A6 1.87340 -0.00018 0.00455 0.00000 0.00457 1.87797 A7 1.91883 -0.00072 -0.00510 0.00000 -0.00505 1.91377 A8 1.90309 0.00071 -0.00192 0.00000 -0.00195 1.90114 A9 1.93330 -0.00004 0.00196 0.00000 0.00195 1.93524 A10 1.86304 -0.00113 0.00081 0.00000 0.00079 1.86383 A11 1.96867 0.00101 0.00255 0.00000 0.00258 1.97124 A12 1.88742 -0.00072 -0.00500 0.00000 -0.00502 1.88240 A13 1.91306 0.00009 0.00440 0.00000 0.00439 1.91745 A14 1.88873 0.00139 0.00300 0.00000 0.00302 1.89176 A15 1.93974 -0.00064 -0.00556 0.00000 -0.00556 1.93418 A16 1.99365 0.00098 0.00412 0.00000 0.00416 1.99781 A17 2.16742 -0.00044 0.00011 0.00000 0.00011 2.16754 A18 2.12162 -0.00052 -0.00393 0.00000 -0.00392 2.11770 A19 1.90433 -0.00063 -0.00253 0.00000 -0.00258 1.90175 A20 1.90977 -0.00054 0.00233 0.00000 0.00249 1.91226 A21 1.96889 0.00299 -0.00071 0.00000 -0.00049 1.96840 A22 1.96656 0.00127 0.00206 0.00000 0.00208 1.96863 A23 1.89032 -0.00191 -0.00712 0.00000 -0.00698 1.88334 A24 1.82411 -0.00108 0.00618 0.00000 0.00570 1.82982 A25 1.92142 -0.00005 -0.00389 0.00000 -0.00400 1.91742 A26 1.90493 -0.00005 0.00979 0.00000 0.00980 1.91474 A27 1.97245 -0.00008 -0.00482 0.00000 -0.00470 1.96775 A28 1.95898 0.00010 0.00271 0.00000 0.00270 1.96168 A29 1.82875 -0.00072 -0.00664 0.00000 -0.00652 1.82224 A30 1.87702 0.00081 0.00214 0.00000 0.00205 1.87907 A31 1.91902 -0.00017 -0.00382 0.00000 -0.00384 1.91518 A32 1.89801 0.00041 0.00524 0.00000 0.00526 1.90327 A33 1.91101 -0.00065 -0.00207 0.00000 -0.00207 1.90895 A34 1.86107 -0.00021 -0.00353 0.00000 -0.00354 1.85754 A35 1.94266 0.00038 -0.00056 0.00000 -0.00055 1.94211 A36 1.93113 0.00025 0.00483 0.00000 0.00482 1.93595 A37 1.91147 0.00031 0.00120 0.00000 0.00124 1.91270 A38 1.91962 0.00011 -0.00224 0.00000 -0.00223 1.91739 A39 1.89454 -0.00025 0.00010 0.00000 0.00007 1.89461 A40 1.94700 -0.00034 0.00004 0.00000 -0.00001 1.94699 A41 1.92945 0.00017 0.00147 0.00000 0.00150 1.93095 A42 1.86061 -0.00001 -0.00064 0.00000 -0.00064 1.85997 A43 1.91467 0.00087 -0.00770 0.00000 -0.00609 1.90857 A44 2.23946 0.00169 0.01007 0.00000 0.01367 2.25313 A45 2.11280 -0.00122 0.00503 0.00000 0.00862 2.12142 A46 1.94140 0.00043 0.01034 0.00000 0.00958 1.95097 A47 1.91479 0.00059 -0.00232 0.00000 -0.00196 1.91283 A48 2.24200 0.00158 0.00312 0.00000 0.00294 2.24494 A49 2.12410 -0.00203 -0.00115 0.00000 -0.00133 2.12277 D1 -1.01188 -0.00098 -0.00528 0.00000 -0.00526 -1.01714 D2 -3.12141 -0.00026 0.00093 0.00000 0.00090 -3.12051 D3 1.02532 -0.00019 -0.00609 0.00000 -0.00612 1.01921 D4 2.12293 -0.00046 0.01187 0.00000 0.01191 2.13484 D5 0.01340 0.00026 0.01808 0.00000 0.01807 0.03147 D6 -2.12305 0.00033 0.01107 0.00000 0.01105 -2.11200 D7 -0.01626 0.00030 0.00656 0.00000 0.00657 -0.00969 D8 -3.12457 -0.00001 -0.00912 0.00000 -0.00910 -3.13367 D9 3.13231 -0.00023 -0.01113 0.00000 -0.01112 3.12118 D10 0.02400 -0.00053 -0.02681 0.00000 -0.02679 -0.00279 D11 -1.18071 -0.00066 0.00217 0.00000 0.00215 -1.17856 D12 0.97817 0.00015 0.00458 0.00000 0.00467 0.98284 D13 3.00074 0.00025 0.01332 0.00000 0.01304 3.01378 D14 0.96251 -0.00082 0.00063 0.00000 0.00065 0.96316 D15 3.12139 0.00000 0.00305 0.00000 0.00317 3.12455 D16 -1.13923 0.00009 0.01178 0.00000 0.01154 -1.12770 D17 3.08514 -0.00086 -0.00134 0.00000 -0.00134 3.08380 D18 -1.03916 -0.00005 0.00107 0.00000 0.00118 -1.03799 D19 0.98340 0.00005 0.00980 0.00000 0.00955 0.99295 D20 -0.96750 -0.00009 0.00633 0.00000 0.00632 -0.96118 D21 -3.11313 0.00005 0.00696 0.00000 0.00698 -3.10615 D22 1.14055 0.00015 0.00891 0.00000 0.00894 1.14949 D23 1.04156 0.00031 0.00585 0.00000 0.00577 1.04733 D24 -1.10407 0.00046 0.00649 0.00000 0.00643 -1.09764 D25 -3.13357 0.00055 0.00844 0.00000 0.00839 -3.12518 D26 -3.12779 -0.00015 -0.00049 0.00000 -0.00054 -3.12833 D27 1.00976 0.00000 0.00014 0.00000 0.00012 1.00988 D28 -1.01974 0.00009 0.00209 0.00000 0.00208 -1.01767 D29 1.02897 -0.00004 -0.00442 0.00000 -0.00440 1.02457 D30 -2.14494 0.00026 0.01083 0.00000 0.01085 -2.13409 D31 3.13103 -0.00006 0.00312 0.00000 0.00312 3.13415 D32 -0.04288 0.00023 0.01837 0.00000 0.01837 -0.02451 D33 -0.99977 -0.00072 -0.00583 0.00000 -0.00583 -1.00560 D34 2.10951 -0.00042 0.00942 0.00000 0.00942 2.11893 D35 -0.96221 0.00019 0.00628 0.00000 0.00635 -0.95586 D36 1.19525 0.00024 0.01370 0.00000 0.01368 1.20893 D37 -3.00028 0.00117 0.02001 0.00000 0.01997 -2.98031 D38 -3.09955 -0.00041 0.00009 0.00000 0.00015 -3.09940 D39 -0.94209 -0.00035 0.00750 0.00000 0.00748 -0.93461 D40 1.14556 0.00058 0.01382 0.00000 0.01378 1.15934 D41 1.06565 -0.00054 0.00236 0.00000 0.00241 1.06806 D42 -3.06007 -0.00048 0.00977 0.00000 0.00974 -3.05034 D43 -0.97242 0.00045 0.01609 0.00000 0.01604 -0.95639 D44 3.09382 -0.00039 -0.00050 0.00000 -0.00052 3.09330 D45 -1.15766 -0.00050 -0.00390 0.00000 -0.00391 -1.16157 D46 0.95430 -0.00033 0.00400 0.00000 0.00400 0.95829 D47 1.08185 0.00059 -0.00039 0.00000 -0.00039 1.08146 D48 3.11356 0.00048 -0.00379 0.00000 -0.00379 3.10978 D49 -1.05767 0.00065 0.00411 0.00000 0.00412 -1.05355 D50 -1.01956 -0.00003 -0.00434 0.00000 -0.00435 -1.02392 D51 1.01215 -0.00014 -0.00773 0.00000 -0.00774 1.00440 D52 3.12410 0.00003 0.00017 0.00000 0.00016 3.12426 D53 -0.01654 0.00074 -0.00296 0.00000 -0.00303 -0.01957 D54 -2.14220 0.00078 -0.01459 0.00000 -0.01459 -2.15679 D55 2.10933 0.00019 -0.01457 0.00000 -0.01454 2.09479 D56 2.10524 0.00041 -0.00315 0.00000 -0.00316 2.10208 D57 -0.02042 0.00045 -0.01479 0.00000 -0.01472 -0.03514 D58 -2.05208 -0.00014 -0.01477 0.00000 -0.01467 -2.06675 D59 -2.12937 -0.00189 -0.00689 0.00000 -0.00701 -2.13637 D60 2.02816 -0.00186 -0.01852 0.00000 -0.01857 2.00959 D61 -0.00350 -0.00244 -0.01850 0.00000 -0.01852 -0.02202 D62 -2.09561 0.00297 0.04065 0.00000 0.04079 -2.05482 D63 1.23996 -0.00479 -0.16484 0.00000 -0.16469 1.07526 D64 2.07784 0.00317 0.04909 0.00000 0.04910 2.12693 D65 -0.86978 -0.00460 -0.15640 0.00000 -0.15639 -1.02617 D66 -0.02246 0.00322 0.04695 0.00000 0.04710 0.02464 D67 -2.97008 -0.00454 -0.15853 0.00000 -0.15839 -3.12846 D68 2.12063 0.00042 -0.02687 0.00000 -0.02695 2.09368 D69 -0.94820 -0.00174 -0.02150 0.00000 -0.02156 -0.96976 D70 0.02853 0.00098 -0.01542 0.00000 -0.01545 0.01308 D71 -3.04030 -0.00118 -0.01005 0.00000 -0.01007 -3.05036 D72 -2.05892 0.00085 -0.01617 0.00000 -0.01621 -2.07512 D73 1.15544 -0.00131 -0.01080 0.00000 -0.01082 1.14462 D74 0.00953 -0.00034 -0.00917 0.00000 -0.00920 0.00032 D75 2.13884 -0.00021 -0.01116 0.00000 -0.01118 2.12766 D76 -2.07720 -0.00033 -0.01098 0.00000 -0.01101 -2.08820 D77 -2.11585 0.00006 -0.00262 0.00000 -0.00263 -2.11848 D78 0.01346 0.00019 -0.00460 0.00000 -0.00461 0.00885 D79 2.08061 0.00007 -0.00443 0.00000 -0.00443 2.07618 D80 2.10129 -0.00009 -0.00097 0.00000 -0.00098 2.10031 D81 -2.05258 0.00004 -0.00295 0.00000 -0.00296 -2.05554 D82 0.01457 -0.00008 -0.00277 0.00000 -0.00278 0.01179 D83 0.04249 -0.00273 -0.05989 0.00000 -0.05993 -0.01745 D84 3.00660 0.00473 0.12766 0.00000 0.12803 3.13463 D85 -0.04487 0.00106 0.04734 0.00000 0.04726 0.00239 D86 3.02976 0.00322 0.04264 0.00000 0.04254 3.07230 Item Value Threshold Converged? Maximum Force 0.013558 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.204466 0.001800 NO RMS Displacement 0.020924 0.001200 NO Predicted change in Energy=-4.886994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631622 0.855727 -1.021882 2 6 0 0.838908 0.568033 -0.801729 3 6 0 0.231989 3.089861 -0.833355 4 6 0 -0.943716 2.160078 -1.044952 5 1 0 -1.355157 0.052725 -1.138422 6 1 0 -1.950653 2.544844 -1.184919 7 6 0 1.609688 1.281624 -1.960671 8 1 0 1.367786 0.786617 -2.906292 9 6 0 1.259979 2.781438 -1.965780 10 1 0 0.858702 3.112909 -2.928955 11 1 0 -0.048877 4.145827 -0.864225 12 1 0 1.072742 -0.500158 -0.807624 13 6 0 0.884953 2.730419 0.534296 14 1 0 1.775461 3.356619 0.696946 15 1 0 0.184462 2.973337 1.339402 16 6 0 1.247861 1.217685 0.551241 17 1 0 2.318829 1.062156 0.730649 18 1 0 0.718174 0.703007 1.358839 19 6 0 3.117068 1.234259 -1.781003 20 8 0 3.608675 2.533045 -1.657472 21 8 0 2.808773 4.650256 -1.604604 22 8 0 3.842391 0.281805 -1.729686 23 6 0 2.593419 3.481544 -1.755951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514494 0.000000 3 C 2.402649 2.594026 0.000000 4 C 1.341367 2.402398 1.513788 0.000000 5 H 1.087151 2.278777 3.440392 2.149175 0.000000 6 H 2.149311 3.440387 2.276964 1.086994 2.562700 7 C 2.467018 1.564117 2.537443 2.851332 3.313094 8 H 2.748346 2.180981 3.300308 3.270171 3.328420 9 C 2.859625 2.536037 1.560216 2.467850 3.869022 10 H 3.309511 3.316908 2.187428 2.775980 4.179941 11 H 3.345027 3.686825 1.093116 2.185544 4.305233 12 H 2.188421 1.093501 3.687244 3.346533 2.511932 13 C 2.869870 2.542242 1.557572 2.482608 3.871191 14 H 3.873354 3.301420 2.189814 3.443812 4.907653 15 H 3.275046 3.286066 2.176399 2.760312 4.127954 16 C 2.477536 1.555576 2.540501 2.870357 3.314784 17 H 3.437897 2.186894 3.303422 3.873292 4.243884 18 H 2.741005 2.168144 3.277067 3.265448 3.310269 19 C 3.843465 2.567654 3.558788 4.229525 4.670089 20 O 4.604073 3.502168 3.520117 4.608531 5.573242 21 O 5.155030 4.603209 3.109578 4.538213 6.220365 22 O 4.565870 3.156572 4.660858 5.186868 5.236084 23 C 4.223110 3.532336 2.565336 3.842280 5.265871 6 7 8 9 10 6 H 0.000000 7 C 3.856623 0.000000 8 H 4.131164 1.094416 0.000000 9 C 3.312684 1.540054 2.208052 0.000000 10 H 3.355121 2.203443 2.381452 1.094807 0.000000 11 H 2.506540 3.486644 4.178667 2.188169 2.480671 12 H 4.307587 2.189195 2.479364 3.485005 4.195249 13 C 3.321264 2.974745 3.981097 2.528563 3.484408 14 H 4.252566 3.375798 4.444596 2.772484 3.747933 15 H 3.333844 3.972863 4.920154 3.481062 4.323535 16 C 3.873770 2.538643 3.486364 2.963253 3.981845 17 H 4.908792 2.791818 3.769316 3.368653 4.441876 18 H 4.121372 3.485504 4.315128 3.958096 4.920626 19 C 5.268277 1.518789 2.127592 2.424188 3.153940 20 O 5.579388 2.377801 3.103409 2.381833 3.084682 21 O 5.221210 3.593366 4.324181 2.453914 2.814271 22 O 6.243194 2.457226 2.786200 3.601772 4.284367 23 C 4.674620 2.418530 3.176175 1.520605 2.126282 11 12 13 14 15 11 H 0.000000 12 H 4.779792 0.000000 13 C 2.198018 3.503233 0.000000 14 H 2.527511 4.199080 1.100721 0.000000 15 H 2.507021 4.178987 1.094483 1.758105 0.000000 16 C 3.501299 2.197308 1.555749 2.207857 2.198711 17 H 4.202223 2.521873 2.208541 2.358165 2.928944 18 H 4.169340 2.503375 2.195014 2.932169 2.332300 19 C 4.397830 2.852181 3.547032 3.527683 4.621850 20 O 4.075291 4.043949 3.501638 3.095519 4.571690 21 O 2.994791 5.493246 3.458577 2.835201 4.285585 22 O 5.551726 3.022023 4.457328 4.428908 5.481249 23 C 2.866736 4.366433 2.954366 2.588700 3.955068 16 17 18 19 20 16 C 0.000000 17 H 1.096973 0.000000 18 H 1.094384 1.756618 0.000000 19 C 2.988908 2.641060 3.986920 0.000000 20 O 3.490277 3.087125 4.560940 1.394196 0.000000 21 O 4.343578 4.309050 5.360353 3.434414 2.263896 22 O 3.579119 2.997239 4.413291 1.198289 2.264491 23 C 3.501246 3.480233 4.575886 2.307623 1.392872 21 22 23 21 O 0.000000 22 O 4.490811 0.000000 23 C 1.197987 3.434960 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 -2.322190 -0.745420 -0.641611 2 6 0 -1.080036 -1.317100 0.009488 3 6 0 -1.144865 1.274311 -0.087254 4 6 0 -2.351927 0.594453 -0.697457 5 1 0 -3.114105 -1.389744 -1.015262 6 1 0 -3.169421 1.170050 -1.124012 7 6 0 0.138150 -0.789446 -0.817595 8 1 0 0.113545 -1.240790 -1.814305 9 6 0 0.105754 0.749720 -0.858636 10 1 0 0.098903 1.139665 -1.881621 11 1 0 -1.191335 2.364471 -0.152787 12 1 0 -1.068136 -2.410427 0.024941 13 6 0 -1.036231 0.813009 1.396468 14 1 0 -0.137865 1.251522 1.857153 15 1 0 -1.892552 1.203081 1.955441 16 6 0 -0.997783 -0.741265 1.452216 17 1 0 -0.088635 -1.104413 1.947113 18 1 0 -1.843143 -1.127503 2.030025 19 6 0 1.473891 -1.133619 -0.181938 20 8 0 2.144241 0.042823 0.150322 21 8 0 1.795010 2.277566 0.054490 22 8 0 1.947204 -2.210657 0.045792 23 6 0 1.415422 1.173064 -0.212269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678378 0.9140367 0.6766652 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.1149766895 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002009 0.001309 -0.003211 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004306 -0.002864 0.005724 Ang= -0.88 deg. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755421836 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0092 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 -0.000871846 0.002359358 -0.000792828 2 6 -0.000334769 -0.000088434 0.000011650 3 6 0.000002946 0.001118223 0.001118437 4 6 0.000304815 -0.002874893 0.000367069 5 1 0.000212981 0.000395875 -0.000067463 6 1 0.000199246 -0.000339161 0.000246224 7 6 -0.001386793 -0.001609056 0.000553069 8 1 0.000106661 -0.000101503 0.000193223 9 6 0.001476989 -0.000242487 -0.003006173 10 1 -0.001012571 -0.000048790 0.000401570 11 1 0.000459390 -0.000213507 -0.000087532 12 1 -0.000072989 0.000498512 -0.000010819 13 6 0.002293890 0.001384819 0.000128553 14 1 -0.002653394 -0.001787808 -0.000371843 15 1 -0.000163490 -0.000261456 -0.000581086 16 6 -0.000092461 -0.000425424 0.000398598 17 1 -0.000460974 0.000487461 0.000025218 18 1 0.000357037 -0.000127274 -0.000109192 19 6 -0.000095248 0.001449058 -0.000994915 20 8 0.003058894 0.000700026 -0.001354088 21 8 0.001573569 -0.000394632 -0.003491290 22 8 -0.000908035 0.001776467 0.000255641 23 6 -0.001993849 -0.001655374 0.007167979 ------------------------------------------------------------------- Cartesian Forces: Max 0.007167979 RMS 0.001459865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216007 RMS 0.000664049 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00408 0.00542 0.00679 0.00924 0.01447 Eigenvalues --- 0.01894 0.02011 0.02109 0.02887 0.03214 Eigenvalues --- 0.03906 0.03966 0.04408 0.04684 0.04846 Eigenvalues --- 0.04965 0.05043 0.05137 0.05390 0.05570 Eigenvalues --- 0.05672 0.06421 0.07586 0.07792 0.07853 Eigenvalues --- 0.08352 0.08616 0.08896 0.09509 0.10604 Eigenvalues --- 0.12661 0.15961 0.16009 0.16345 0.19134 Eigenvalues --- 0.22896 0.23682 0.24599 0.24943 0.25131 Eigenvalues --- 0.25852 0.26364 0.27575 0.28531 0.28566 Eigenvalues --- 0.29368 0.29714 0.31503 0.35999 0.36784 Eigenvalues --- 0.37076 0.37214 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37260 0.45578 Eigenvalues --- 0.50121 0.80287 0.94439 RFO step: Lambda=-4.88974228D-04 EMin= 4.08362351D-03 Quartic linear search produced a step of -0.00336. Iteration 1 RMS(Cart)= 0.00593724 RMS(Int)= 0.00011179 Iteration 2 RMS(Cart)= 0.00007611 RMS(Int)= 0.00007158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86198 0.00009 -0.00002 0.00169 0.00166 2.86364 R2 2.53482 -0.00255 0.00000 -0.00488 -0.00489 2.52993 R3 2.05442 -0.00043 0.00000 -0.00091 -0.00090 2.05351 R4 2.95575 -0.00013 0.00000 -0.00026 -0.00027 2.95548 R5 2.06642 -0.00050 0.00000 -0.00094 -0.00094 2.06548 R6 2.93961 -0.00006 0.00000 0.00058 0.00059 2.94020 R7 2.86064 0.00059 0.00000 0.00161 0.00161 2.86225 R8 2.94838 0.00063 0.00000 0.00003 0.00004 2.94842 R9 2.06569 -0.00032 0.00000 -0.00055 -0.00054 2.06515 R10 2.94338 -0.00079 0.00001 -0.00342 -0.00341 2.93997 R11 2.05412 -0.00033 0.00000 -0.00062 -0.00062 2.05351 R12 2.06815 -0.00014 0.00000 -0.00010 -0.00009 2.06805 R13 2.91028 -0.00071 0.00001 -0.00127 -0.00128 2.90900 R14 2.87009 0.00068 -0.00001 0.00300 0.00289 2.87299 R15 2.06888 0.00000 0.00001 -0.00019 -0.00018 2.06870 R16 2.87353 0.00099 -0.00001 0.00157 0.00165 2.87518 R17 2.08006 -0.00322 0.00000 -0.00462 -0.00462 2.07544 R18 2.06827 -0.00038 0.00001 -0.00094 -0.00093 2.06734 R19 2.93994 -0.00038 0.00000 -0.00050 -0.00049 2.93944 R20 2.07298 -0.00052 0.00001 -0.00130 -0.00129 2.07169 R21 2.06809 -0.00019 0.00001 -0.00037 -0.00036 2.06773 R22 2.63465 -0.00055 -0.00002 -0.00158 -0.00163 2.63301 R23 2.26444 -0.00195 -0.00002 -0.00241 -0.00244 2.26200 R24 2.63215 -0.00055 -0.00001 -0.00186 -0.00182 2.63033 R25 2.26387 -0.00055 -0.00002 -0.00100 -0.00103 2.26284 A1 1.99669 0.00013 0.00000 0.00033 0.00032 1.99701 A2 2.11939 0.00006 0.00000 0.00044 0.00044 2.11983 A3 2.16706 -0.00019 0.00000 -0.00078 -0.00077 2.16629 A4 1.85887 -0.00037 0.00000 -0.00206 -0.00206 1.85681 A5 1.97405 0.00025 0.00000 -0.00048 -0.00048 1.97357 A6 1.87797 -0.00017 0.00001 0.00092 0.00092 1.87889 A7 1.91377 -0.00019 -0.00001 0.00111 0.00111 1.91489 A8 1.90114 0.00067 0.00000 0.00065 0.00064 1.90178 A9 1.93524 -0.00017 0.00000 -0.00017 -0.00017 1.93508 A10 1.86383 -0.00043 0.00000 0.00150 0.00150 1.86533 A11 1.97124 0.00039 0.00000 0.00272 0.00272 1.97397 A12 1.88240 -0.00047 -0.00001 0.00002 0.00001 1.88241 A13 1.91745 -0.00012 0.00001 -0.00237 -0.00237 1.91508 A14 1.89176 0.00068 0.00000 -0.00303 -0.00303 1.88873 A15 1.93418 -0.00003 -0.00001 0.00098 0.00096 1.93515 A16 1.99781 0.00035 0.00001 0.00084 0.00085 1.99865 A17 2.16754 -0.00040 0.00000 -0.00174 -0.00174 2.16580 A18 2.11770 0.00005 -0.00001 0.00086 0.00086 2.11856 A19 1.90175 -0.00053 0.00000 -0.00012 -0.00012 1.90163 A20 1.91226 0.00016 0.00000 -0.00074 -0.00072 1.91154 A21 1.96840 0.00134 0.00000 0.00683 0.00682 1.97521 A22 1.96863 0.00036 0.00000 0.00054 0.00054 1.96917 A23 1.88334 -0.00012 -0.00001 -0.00118 -0.00119 1.88215 A24 1.82982 -0.00117 0.00001 -0.00527 -0.00527 1.82454 A25 1.91742 -0.00034 -0.00001 0.00099 0.00096 1.91837 A26 1.91474 -0.00040 0.00002 -0.00575 -0.00572 1.90902 A27 1.96775 0.00060 -0.00001 0.00027 0.00024 1.96799 A28 1.96168 0.00017 0.00000 0.00271 0.00270 1.96438 A29 1.82224 -0.00018 -0.00001 -0.00005 0.00000 1.82224 A30 1.87907 0.00018 0.00000 0.00228 0.00225 1.88132 A31 1.91518 0.00000 -0.00001 -0.00028 -0.00029 1.91490 A32 1.90327 -0.00029 0.00001 -0.00388 -0.00387 1.89940 A33 1.90895 0.00021 0.00000 0.00097 0.00096 1.90991 A34 1.85754 0.00013 -0.00001 0.00240 0.00239 1.85993 A35 1.94211 -0.00008 0.00000 0.00160 0.00160 1.94371 A36 1.93595 0.00002 0.00001 -0.00092 -0.00092 1.93504 A37 1.91270 -0.00034 0.00000 -0.00065 -0.00065 1.91205 A38 1.91739 0.00044 0.00000 0.00173 0.00173 1.91912 A39 1.89461 -0.00005 0.00000 0.00137 0.00137 1.89598 A40 1.94699 -0.00027 0.00000 -0.00359 -0.00359 1.94340 A41 1.93095 0.00035 0.00000 0.00249 0.00250 1.93345 A42 1.85997 -0.00010 0.00000 -0.00121 -0.00121 1.85876 A43 1.90857 0.00212 -0.00002 0.00802 0.00794 1.91652 A44 2.25313 -0.00062 0.00000 -0.00160 -0.00156 2.25157 A45 2.12142 -0.00150 0.00000 -0.00642 -0.00639 2.11504 A46 1.95097 -0.00210 0.00002 -0.00793 -0.00779 1.94318 A47 1.91283 0.00132 0.00000 0.00517 0.00490 1.91773 A48 2.24494 0.00089 0.00001 0.00385 0.00330 2.24824 A49 2.12277 -0.00204 0.00000 -0.00519 -0.00576 2.11701 D1 -1.01714 -0.00046 -0.00001 -0.00499 -0.00499 -1.02213 D2 -3.12051 -0.00013 0.00000 -0.00471 -0.00470 -3.12522 D3 1.01921 0.00004 -0.00001 -0.00483 -0.00484 1.01437 D4 2.13484 -0.00031 0.00002 -0.00405 -0.00402 2.13082 D5 0.03147 0.00003 0.00003 -0.00377 -0.00374 0.02773 D6 -2.11200 0.00020 0.00002 -0.00389 -0.00387 -2.11587 D7 -0.00969 0.00024 0.00001 0.00564 0.00566 -0.00404 D8 -3.13367 0.00016 -0.00001 0.00771 0.00769 -3.12598 D9 3.12118 0.00008 -0.00002 0.00468 0.00467 3.12585 D10 -0.00279 0.00001 -0.00004 0.00675 0.00671 0.00392 D11 -1.17856 -0.00002 0.00000 0.00357 0.00357 -1.17499 D12 0.98284 0.00018 0.00001 0.00368 0.00369 0.98653 D13 3.01378 -0.00036 0.00002 0.00079 0.00079 3.01457 D14 0.96316 -0.00006 0.00000 0.00237 0.00237 0.96553 D15 3.12455 0.00014 0.00000 0.00248 0.00249 3.12705 D16 -1.12770 -0.00040 0.00002 -0.00041 -0.00040 -1.12810 D17 3.08380 0.00003 0.00000 0.00326 0.00326 3.08706 D18 -1.03799 0.00023 0.00000 0.00337 0.00338 -1.03461 D19 0.99295 -0.00031 0.00002 0.00048 0.00048 0.99343 D20 -0.96118 -0.00004 0.00001 -0.00008 -0.00007 -0.96124 D21 -3.10615 0.00025 0.00001 0.00370 0.00372 -3.10243 D22 1.14949 0.00015 0.00001 0.00342 0.00344 1.15292 D23 1.04733 -0.00022 0.00001 -0.00168 -0.00168 1.04566 D24 -1.09764 0.00006 0.00001 0.00210 0.00211 -1.09553 D25 -3.12518 -0.00003 0.00001 0.00181 0.00183 -3.12336 D26 -3.12833 -0.00013 0.00000 0.00001 0.00001 -3.12832 D27 1.00988 0.00015 0.00000 0.00379 0.00379 1.01367 D28 -1.01767 0.00006 0.00000 0.00351 0.00351 -1.01415 D29 1.02457 0.00005 -0.00001 -0.00573 -0.00574 1.01883 D30 -2.13409 0.00011 0.00002 -0.00776 -0.00774 -2.14183 D31 3.13415 -0.00017 0.00001 -0.00602 -0.00602 3.12813 D32 -0.02451 -0.00010 0.00003 -0.00805 -0.00803 -0.03253 D33 -1.00560 -0.00029 -0.00001 -0.00298 -0.00299 -1.00859 D34 2.11893 -0.00022 0.00002 -0.00501 -0.00500 2.11394 D35 -0.95586 0.00013 0.00001 0.00494 0.00497 -0.95089 D36 1.20893 -0.00015 0.00002 0.00512 0.00514 1.21406 D37 -2.98031 0.00020 0.00003 0.00421 0.00420 -2.97611 D38 -3.09940 0.00000 0.00000 0.00210 0.00212 -3.09727 D39 -0.93461 -0.00028 0.00001 0.00228 0.00229 -0.93232 D40 1.15934 0.00008 0.00002 0.00137 0.00136 1.16070 D41 1.06806 -0.00031 0.00000 0.00423 0.00425 1.07232 D42 -3.05034 -0.00058 0.00002 0.00441 0.00442 -3.04592 D43 -0.95639 -0.00023 0.00003 0.00350 0.00349 -0.95290 D44 3.09330 -0.00009 0.00000 0.00014 0.00014 3.09344 D45 -1.16157 -0.00009 -0.00001 0.00066 0.00065 -1.16092 D46 0.95829 -0.00011 0.00001 -0.00229 -0.00229 0.95600 D47 1.08146 0.00032 0.00000 -0.00007 -0.00007 1.08138 D48 3.10978 0.00031 -0.00001 0.00045 0.00044 3.11021 D49 -1.05355 0.00029 0.00001 -0.00250 -0.00250 -1.05605 D50 -1.02392 0.00006 -0.00001 0.00419 0.00418 -1.01973 D51 1.00440 0.00005 -0.00001 0.00471 0.00469 1.00909 D52 3.12426 0.00003 0.00000 0.00176 0.00176 3.12602 D53 -0.01957 0.00002 0.00000 -0.00446 -0.00447 -0.02404 D54 -2.15679 0.00065 -0.00002 0.00035 0.00032 -2.15647 D55 2.09479 0.00045 -0.00002 -0.00366 -0.00369 2.09110 D56 2.10208 -0.00030 -0.00001 -0.00477 -0.00478 2.09730 D57 -0.03514 0.00033 -0.00002 0.00004 0.00002 -0.03512 D58 -2.06675 0.00013 -0.00002 -0.00397 -0.00399 -2.07074 D59 -2.13637 -0.00097 -0.00001 -0.00911 -0.00913 -2.14550 D60 2.00959 -0.00034 -0.00003 -0.00431 -0.00433 2.00526 D61 -0.02202 -0.00054 -0.00003 -0.00832 -0.00834 -0.03036 D62 -2.05482 -0.00012 0.00007 -0.00057 -0.00048 -2.05529 D63 1.07526 -0.00005 -0.00027 -0.00038 -0.00065 1.07461 D64 2.12693 -0.00021 0.00008 -0.00386 -0.00377 2.12317 D65 -1.02617 -0.00014 -0.00025 -0.00368 -0.00394 -1.03012 D66 0.02464 0.00005 0.00008 -0.00111 -0.00102 0.02362 D67 -3.12846 0.00012 -0.00026 -0.00092 -0.00120 -3.12966 D68 2.09368 0.00073 -0.00004 0.01690 0.01691 2.11060 D69 -0.96976 -0.00177 -0.00003 -0.03959 -0.03968 -1.00944 D70 0.01308 0.00093 -0.00002 0.01560 0.01563 0.02871 D71 -3.05036 -0.00157 -0.00002 -0.04089 -0.04096 -3.09132 D72 -2.07512 0.00074 -0.00003 0.01143 0.01144 -2.06369 D73 1.14462 -0.00176 -0.00002 -0.04507 -0.04515 1.09947 D74 0.00032 -0.00004 -0.00001 0.00252 0.00250 0.00282 D75 2.12766 0.00009 -0.00002 0.00187 0.00186 2.12952 D76 -2.08820 0.00002 -0.00002 -0.00032 -0.00034 -2.08854 D77 -2.11848 -0.00012 0.00000 0.00118 0.00117 -2.11731 D78 0.00885 0.00001 -0.00001 0.00054 0.00053 0.00938 D79 2.07618 -0.00006 -0.00001 -0.00166 -0.00167 2.07451 D80 2.10031 -0.00025 0.00000 -0.00226 -0.00226 2.09805 D81 -2.05554 -0.00011 0.00000 -0.00290 -0.00291 -2.05844 D82 0.01179 -0.00019 0.00000 -0.00509 -0.00510 0.00668 D83 -0.01745 0.00057 -0.00010 0.01153 0.01138 -0.00607 D84 3.13463 0.00050 0.00021 0.01134 0.01151 -3.13704 D85 0.00239 -0.00096 0.00008 -0.01737 -0.01724 -0.01485 D86 3.07230 0.00147 0.00007 0.03489 0.03479 3.10708 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.042036 0.001800 NO RMS Displacement 0.005930 0.001200 NO Predicted change in Energy=-2.473494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632882 0.855697 -1.024565 2 6 0 0.837723 0.567282 -0.799863 3 6 0 0.230444 3.088730 -0.831107 4 6 0 -0.945042 2.157440 -1.043391 5 1 0 -1.355922 0.053674 -1.146349 6 1 0 -1.953008 2.540192 -1.178866 7 6 0 1.609307 1.280763 -1.958146 8 1 0 1.365936 0.787372 -2.904177 9 6 0 1.262162 2.780486 -1.960216 10 1 0 0.860267 3.117049 -2.921255 11 1 0 -0.047954 4.144987 -0.864147 12 1 0 1.070504 -0.500635 -0.804758 13 6 0 0.882729 2.729804 0.534948 14 1 0 1.770532 3.355605 0.697410 15 1 0 0.179118 2.972421 1.336748 16 6 0 1.244463 1.217083 0.554058 17 1 0 2.314881 1.064968 0.735499 18 1 0 0.716048 0.701783 1.361834 19 6 0 3.119257 1.238771 -1.785914 20 8 0 3.616911 2.534568 -1.664994 21 8 0 2.821615 4.648553 -1.626848 22 8 0 3.845888 0.288779 -1.737621 23 6 0 2.596858 3.478283 -1.744431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515373 0.000000 3 C 2.401915 2.593735 0.000000 4 C 1.338781 2.401283 1.514639 0.000000 5 H 1.086673 2.279457 3.439113 2.145986 0.000000 6 H 2.145708 3.438633 2.278001 1.086668 2.557410 7 C 2.465699 1.563974 2.537760 2.851322 3.310188 8 H 2.744610 2.180730 3.298971 3.268062 3.322165 9 C 2.858575 2.534726 1.560238 2.469919 3.866813 10 H 3.307664 3.316944 2.183161 2.776033 4.176847 11 H 3.344743 3.686262 1.092830 2.187976 4.304563 12 H 2.188487 1.093004 3.686453 3.344358 2.512267 13 C 2.870790 2.541702 1.555768 2.481835 3.872982 14 H 3.871839 3.299500 2.186197 3.440977 4.906822 15 H 3.273479 3.283834 2.171580 2.755539 4.128100 16 C 2.479330 1.555886 2.539681 2.868806 3.317666 17 H 3.439611 2.187926 3.300719 3.871052 4.247218 18 H 2.745578 2.169292 3.277547 3.265465 3.317240 19 C 3.847720 2.574604 3.560793 4.232472 4.673406 20 O 4.614055 3.513196 3.531376 4.619527 5.581478 21 O 5.165468 4.612646 3.127367 4.553435 6.228612 22 O 4.570474 3.163228 4.661859 5.189110 5.240582 23 C 4.222249 3.529970 2.566287 3.844624 5.264040 6 7 8 9 10 6 H 0.000000 7 C 3.857918 0.000000 8 H 4.130916 1.094367 0.000000 9 C 3.317464 1.539377 2.207790 0.000000 10 H 3.359047 2.204673 2.383986 1.094709 0.000000 11 H 2.510706 3.485273 4.175451 2.186238 2.472492 12 H 4.304440 2.189518 2.480685 3.483901 4.196592 13 C 3.318812 2.973744 3.979210 2.524358 3.477902 14 H 4.248535 3.373861 4.441953 2.766257 3.739014 15 H 3.325823 3.970325 4.916140 3.475601 4.314565 16 C 3.870073 2.539358 3.486947 2.960763 3.979356 17 H 4.904687 2.792870 3.771577 3.364238 4.438331 18 H 4.118101 3.486459 4.316078 3.956673 4.919263 19 C 5.271629 1.520320 2.128005 2.419931 3.149597 20 O 5.591095 2.385044 3.107275 2.385890 3.084892 21 O 5.238597 3.594643 4.319640 2.456157 2.804974 22 O 6.245659 2.456615 2.785608 3.596358 4.279489 23 C 4.679867 2.418683 3.178236 1.521479 2.128650 11 12 13 14 15 11 H 0.000000 12 H 4.778732 0.000000 13 C 2.196903 3.502257 0.000000 14 H 2.523583 4.197276 1.098277 0.000000 15 H 2.504079 4.176450 1.093991 1.757322 0.000000 16 C 3.500610 2.197089 1.555487 2.206937 2.197448 17 H 4.198616 2.524277 2.205211 2.354737 2.925981 18 H 4.170652 2.503112 2.196449 2.931922 2.333393 19 C 4.396245 2.861046 3.551287 3.530856 4.626120 20 O 4.082406 4.054213 3.514770 3.108725 4.584822 21 O 3.011597 5.500578 3.480552 2.859837 4.309886 22 O 5.549352 3.032518 4.461332 4.431918 5.486245 23 C 2.866081 4.364004 2.948564 2.580785 3.949054 16 17 18 19 20 16 C 0.000000 17 H 1.096291 0.000000 18 H 1.094193 1.755126 0.000000 19 C 2.998465 2.652311 3.996509 0.000000 20 O 3.505491 3.101189 4.575565 1.393331 0.000000 21 O 4.361049 4.321984 5.379835 3.426442 2.258956 22 O 3.589005 3.010444 4.424149 1.197000 2.258600 23 C 3.496434 3.471837 4.571136 2.300008 1.391911 21 22 23 21 O 0.000000 22 O 4.479847 0.000000 23 C 1.197444 3.425355 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 -2.325541 -0.737482 -0.648822 2 6 0 -1.088092 -1.313991 0.008987 3 6 0 -1.145140 1.277360 -0.086454 4 6 0 -2.352881 0.600032 -0.700229 5 1 0 -3.116353 -1.378379 -1.029251 6 1 0 -3.170419 1.176686 -1.124433 7 6 0 0.134033 -0.790030 -0.814354 8 1 0 0.109249 -1.238965 -1.812093 9 6 0 0.107943 0.748688 -0.851068 10 1 0 0.104270 1.144268 -1.871799 11 1 0 -1.185027 2.367441 -0.152853 12 1 0 -1.080884 -2.406859 0.024590 13 6 0 -1.041171 0.815657 1.395583 14 1 0 -0.144964 1.251300 1.857363 15 1 0 -1.899384 1.208433 1.948767 16 6 0 -1.009473 -0.738470 1.452378 17 1 0 -0.103013 -1.101201 1.950986 18 1 0 -1.856279 -1.123191 2.028718 19 6 0 1.473108 -1.134050 -0.181974 20 8 0 2.152263 0.035944 0.151541 21 8 0 1.818513 2.267486 0.043308 22 8 0 1.945212 -2.210569 0.043933 23 6 0 1.416364 1.165216 -0.195756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2718502 0.9098590 0.6751230 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.9305637380 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000042 0.000595 0.001698 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755680258 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0091 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 0.000385021 -0.000043054 -0.000261456 2 6 -0.000068032 0.000034927 -0.000127598 3 6 0.000193700 0.000396407 0.000615273 4 6 0.000006366 0.000122002 0.000208234 5 1 0.000069018 0.000046319 0.000085097 6 1 0.000063706 -0.000047958 -0.000034444 7 6 -0.000362454 -0.000472012 0.000569904 8 1 0.000163009 -0.000044225 0.000146055 9 6 0.000517048 0.000161305 -0.000991376 10 1 -0.000069874 0.000077915 0.000095734 11 1 0.000103122 -0.000099488 0.000063022 12 1 0.000027223 0.000185806 -0.000079246 13 6 0.000347198 0.000554812 0.000593059 14 1 -0.001363182 -0.000979629 0.000044867 15 1 -0.000032893 -0.000106654 0.000050340 16 6 -0.000026954 -0.000184712 -0.000084612 17 1 0.000023634 0.000097662 -0.000140803 18 1 0.000085795 -0.000025542 -0.000092038 19 6 0.000077579 0.000733669 -0.000024199 20 8 -0.000306328 -0.000071006 -0.000078502 21 8 0.000120744 0.000749357 -0.000764746 22 8 0.000187584 -0.001101337 0.000022022 23 6 -0.000141029 0.000015436 0.000185414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363182 RMS 0.000376913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650859 RMS 0.000285905 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -2.58D-04 DEPred=-2.47D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 1.8353D+00 2.9089D-01 Trust test= 1.04D+00 RLast= 9.70D-02 DXMaxT set to 1.09D+00 ITU= 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00407 0.00542 0.00663 0.00923 0.01443 Eigenvalues --- 0.01886 0.02007 0.02099 0.02917 0.03192 Eigenvalues --- 0.03525 0.03962 0.04417 0.04709 0.04834 Eigenvalues --- 0.04964 0.05048 0.05100 0.05373 0.05608 Eigenvalues --- 0.05697 0.06361 0.07584 0.07792 0.07870 Eigenvalues --- 0.08370 0.08643 0.08939 0.09584 0.10818 Eigenvalues --- 0.12771 0.15964 0.16013 0.16331 0.19152 Eigenvalues --- 0.23281 0.23828 0.24629 0.25010 0.25587 Eigenvalues --- 0.26057 0.26703 0.28089 0.28464 0.28582 Eigenvalues --- 0.29684 0.30245 0.31591 0.35969 0.36786 Eigenvalues --- 0.37047 0.37211 0.37221 0.37229 0.37230 Eigenvalues --- 0.37231 0.37233 0.37236 0.37323 0.41629 Eigenvalues --- 0.49322 0.80482 0.93279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.72954738D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07081 -0.07081 Iteration 1 RMS(Cart)= 0.01051817 RMS(Int)= 0.00006970 Iteration 2 RMS(Cart)= 0.00008327 RMS(Int)= 0.00001420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86364 -0.00046 0.00012 -0.00010 0.00002 2.86366 R2 2.52993 -0.00013 -0.00035 0.00074 0.00039 2.53032 R3 2.05351 -0.00009 -0.00006 -0.00023 -0.00030 2.05322 R4 2.95548 -0.00035 -0.00002 -0.00260 -0.00263 2.95286 R5 2.06548 -0.00018 -0.00007 -0.00045 -0.00051 2.06497 R6 2.94020 -0.00023 0.00004 -0.00148 -0.00144 2.93876 R7 2.86225 -0.00018 0.00011 -0.00062 -0.00051 2.86175 R8 2.94842 0.00110 0.00000 -0.00002 -0.00002 2.94840 R9 2.06515 -0.00012 -0.00004 -0.00026 -0.00029 2.06485 R10 2.93997 0.00027 -0.00024 -0.00153 -0.00177 2.93820 R11 2.05351 -0.00007 -0.00004 -0.00011 -0.00016 2.05335 R12 2.06805 -0.00014 -0.00001 -0.00025 -0.00026 2.06779 R13 2.90900 0.00057 -0.00009 -0.00081 -0.00094 2.90806 R14 2.87299 0.00000 0.00020 -0.00015 0.00004 2.87303 R15 2.06870 -0.00003 -0.00001 -0.00042 -0.00043 2.06827 R16 2.87518 0.00005 0.00012 -0.00297 -0.00285 2.87233 R17 2.07544 -0.00165 -0.00033 -0.00057 -0.00089 2.07455 R18 2.06734 0.00003 -0.00007 -0.00008 -0.00015 2.06720 R19 2.93944 0.00008 -0.00003 0.00012 0.00009 2.93953 R20 2.07169 -0.00002 -0.00009 -0.00013 -0.00022 2.07147 R21 2.06773 -0.00010 -0.00003 -0.00035 -0.00038 2.06735 R22 2.63301 0.00017 -0.00012 0.00036 0.00026 2.63327 R23 2.26200 0.00099 -0.00017 0.00120 0.00102 2.26303 R24 2.63033 0.00022 -0.00013 0.00148 0.00138 2.63171 R25 2.26284 0.00067 -0.00007 0.00029 0.00022 2.26306 A1 1.99701 0.00010 0.00002 0.00108 0.00109 1.99810 A2 2.11983 -0.00007 0.00003 -0.00071 -0.00068 2.11915 A3 2.16629 -0.00003 -0.00005 -0.00040 -0.00045 2.16584 A4 1.85681 -0.00014 -0.00015 0.00141 0.00125 1.85807 A5 1.97357 0.00010 -0.00003 0.00009 0.00005 1.97363 A6 1.87889 -0.00023 0.00007 0.00290 0.00297 1.88186 A7 1.91489 -0.00025 0.00008 0.00020 0.00029 1.91518 A8 1.90178 0.00058 0.00005 -0.00544 -0.00540 1.89637 A9 1.93508 -0.00003 -0.00001 0.00064 0.00062 1.93570 A10 1.86533 -0.00027 0.00011 -0.00328 -0.00318 1.86215 A11 1.97397 0.00009 0.00019 0.00144 0.00164 1.97561 A12 1.88241 -0.00042 0.00000 -0.00190 -0.00189 1.88052 A13 1.91508 -0.00006 -0.00017 -0.00046 -0.00062 1.91447 A14 1.88873 0.00063 -0.00021 0.00446 0.00423 1.89297 A15 1.93515 0.00004 0.00007 -0.00019 -0.00012 1.93503 A16 1.99865 0.00008 0.00006 -0.00085 -0.00081 1.99785 A17 2.16580 -0.00006 -0.00012 0.00015 0.00003 2.16584 A18 2.11856 -0.00002 0.00006 0.00073 0.00079 2.11935 A19 1.90163 -0.00030 -0.00001 0.00155 0.00154 1.90317 A20 1.91154 0.00025 -0.00005 0.00083 0.00076 1.91230 A21 1.97521 0.00019 0.00048 -0.00225 -0.00174 1.97347 A22 1.96917 0.00012 0.00004 -0.00052 -0.00047 1.96870 A23 1.88215 -0.00013 -0.00008 -0.00086 -0.00094 1.88121 A24 1.82454 -0.00012 -0.00037 0.00111 0.00071 1.82525 A25 1.91837 -0.00052 0.00007 0.00033 0.00036 1.91874 A26 1.90902 0.00014 -0.00041 -0.00322 -0.00362 1.90540 A27 1.96799 0.00045 0.00002 0.00039 0.00045 1.96844 A28 1.96438 0.00016 0.00019 0.00071 0.00092 1.96529 A29 1.82224 0.00017 0.00000 0.00133 0.00131 1.82354 A30 1.88132 -0.00039 0.00016 0.00072 0.00087 1.88219 A31 1.91490 0.00012 -0.00002 0.00138 0.00137 1.91626 A32 1.89940 0.00012 -0.00027 -0.00234 -0.00260 1.89679 A33 1.90991 -0.00012 0.00007 0.00091 0.00096 1.91087 A34 1.85993 -0.00006 0.00017 0.00063 0.00079 1.86072 A35 1.94371 -0.00015 0.00011 0.00015 0.00026 1.94397 A36 1.93504 0.00010 -0.00006 -0.00079 -0.00085 1.93419 A37 1.91205 0.00012 -0.00005 -0.00021 -0.00027 1.91178 A38 1.91912 0.00004 0.00012 -0.00244 -0.00231 1.91681 A39 1.89598 -0.00016 0.00010 0.00213 0.00223 1.89821 A40 1.94340 -0.00008 -0.00025 -0.00039 -0.00065 1.94274 A41 1.93345 0.00002 0.00018 0.00081 0.00100 1.93445 A42 1.85876 0.00005 -0.00009 0.00015 0.00007 1.85883 A43 1.91652 -0.00004 0.00056 -0.00229 -0.00177 1.91474 A44 2.25157 -0.00057 -0.00011 -0.00073 -0.00083 2.25074 A45 2.11504 0.00062 -0.00045 0.00310 0.00266 2.11770 A46 1.94318 0.00027 -0.00055 0.00188 0.00134 1.94452 A47 1.91773 -0.00027 0.00035 -0.00143 -0.00115 1.91658 A48 2.24824 0.00002 0.00023 -0.00126 -0.00107 2.24717 A49 2.11701 0.00025 -0.00041 0.00284 0.00239 2.11940 D1 -1.02213 -0.00033 -0.00035 -0.00018 -0.00052 -1.02265 D2 -3.12522 0.00001 -0.00033 -0.00142 -0.00175 -3.12697 D3 1.01437 0.00016 -0.00034 -0.00435 -0.00469 1.00967 D4 2.13082 -0.00026 -0.00028 0.00293 0.00265 2.13347 D5 0.02773 0.00008 -0.00026 0.00169 0.00142 0.02915 D6 -2.11587 0.00022 -0.00027 -0.00124 -0.00152 -2.11739 D7 -0.00404 0.00003 0.00040 0.00297 0.00337 -0.00067 D8 -3.12598 0.00001 0.00054 0.00166 0.00220 -3.12377 D9 3.12585 -0.00003 0.00033 -0.00023 0.00010 3.12595 D10 0.00392 -0.00006 0.00047 -0.00154 -0.00107 0.00285 D11 -1.17499 0.00000 0.00025 -0.01069 -0.01043 -1.18542 D12 0.98653 0.00012 0.00026 -0.00978 -0.00951 0.97702 D13 3.01457 0.00025 0.00006 -0.00922 -0.00919 3.00538 D14 0.96553 -0.00011 0.00017 -0.00960 -0.00943 0.95610 D15 3.12705 0.00001 0.00018 -0.00869 -0.00851 3.11854 D16 -1.12810 0.00014 -0.00003 -0.00813 -0.00819 -1.13629 D17 3.08706 0.00006 0.00023 -0.01213 -0.01189 3.07517 D18 -1.03461 0.00018 0.00024 -0.01122 -0.01097 -1.04557 D19 0.99343 0.00031 0.00003 -0.01066 -0.01064 0.98279 D20 -0.96124 0.00001 0.00000 0.00782 0.00781 -0.95344 D21 -3.10243 0.00000 0.00026 0.01004 0.01031 -3.09212 D22 1.15292 0.00001 0.00024 0.00999 0.01024 1.16317 D23 1.04566 0.00001 -0.00012 0.00822 0.00807 1.05373 D24 -1.09553 0.00001 0.00015 0.01044 0.01058 -1.08495 D25 -3.12336 0.00001 0.00013 0.01040 0.01051 -3.11285 D26 -3.12832 0.00006 0.00000 0.00534 0.00532 -3.12300 D27 1.01367 0.00006 0.00027 0.00756 0.00783 1.02150 D28 -1.01415 0.00006 0.00025 0.00751 0.00776 -1.00639 D29 1.01883 0.00019 -0.00041 -0.00004 -0.00046 1.01837 D30 -2.14183 0.00021 -0.00055 0.00122 0.00066 -2.14117 D31 3.12813 -0.00001 -0.00043 -0.00197 -0.00239 3.12574 D32 -0.03253 0.00001 -0.00057 -0.00071 -0.00127 -0.03380 D33 -1.00859 -0.00021 -0.00021 -0.00262 -0.00282 -1.01141 D34 2.11394 -0.00018 -0.00035 -0.00136 -0.00170 2.11223 D35 -0.95089 -0.00009 0.00035 -0.01026 -0.00991 -0.96080 D36 1.21406 -0.00014 0.00036 -0.01132 -0.01095 1.20311 D37 -2.97611 -0.00024 0.00030 -0.01236 -0.01204 -2.98815 D38 -3.09727 0.00000 0.00015 -0.00970 -0.00955 -3.10683 D39 -0.93232 -0.00005 0.00016 -0.01076 -0.01060 -0.94292 D40 1.16070 -0.00015 0.00010 -0.01180 -0.01169 1.14901 D41 1.07232 -0.00040 0.00030 -0.01195 -0.01165 1.06066 D42 -3.04592 -0.00045 0.00031 -0.01300 -0.01270 -3.05861 D43 -0.95290 -0.00055 0.00025 -0.01405 -0.01379 -0.96669 D44 3.09344 0.00002 0.00001 0.00813 0.00813 3.10157 D45 -1.16092 0.00009 0.00005 0.00832 0.00836 -1.15256 D46 0.95600 0.00021 -0.00016 0.00646 0.00630 0.96230 D47 1.08138 0.00023 -0.00001 0.01067 0.01067 1.09206 D48 3.11021 0.00029 0.00003 0.01086 0.01090 3.12112 D49 -1.05605 0.00041 -0.00018 0.00900 0.00884 -1.04721 D50 -1.01973 -0.00012 0.00030 0.00851 0.00881 -1.01092 D51 1.00909 -0.00006 0.00033 0.00871 0.00904 1.01814 D52 3.12602 0.00006 0.00012 0.00685 0.00698 3.13300 D53 -0.02404 0.00006 -0.00032 0.01326 0.01295 -0.01109 D54 -2.15647 0.00014 0.00002 0.01666 0.01670 -2.13977 D55 2.09110 0.00042 -0.00026 0.01467 0.01443 2.10553 D56 2.09730 -0.00006 -0.00034 0.01548 0.01514 2.11245 D57 -0.03512 0.00001 0.00000 0.01889 0.01889 -0.01623 D58 -2.07074 0.00029 -0.00028 0.01689 0.01662 -2.05412 D59 -2.14550 -0.00022 -0.00065 0.01486 0.01421 -2.13129 D60 2.00526 -0.00015 -0.00031 0.01826 0.01795 2.02322 D61 -0.03036 0.00013 -0.00059 0.01626 0.01568 -0.01467 D62 -2.05529 -0.00048 -0.00003 -0.01350 -0.01350 -2.06879 D63 1.07461 -0.00028 -0.00005 -0.00591 -0.00594 1.06867 D64 2.12317 -0.00013 -0.00027 -0.01344 -0.01369 2.10947 D65 -1.03012 0.00007 -0.00028 -0.00585 -0.00614 -1.03625 D66 0.02362 -0.00015 -0.00007 -0.01299 -0.01306 0.01056 D67 -3.12966 0.00005 -0.00008 -0.00541 -0.00550 -3.13516 D68 2.11060 -0.00037 0.00120 -0.01371 -0.01252 2.09808 D69 -1.00944 -0.00059 -0.00281 -0.02207 -0.02490 -1.03434 D70 0.02871 -0.00009 0.00111 -0.01514 -0.01402 0.01470 D71 -3.09132 -0.00031 -0.00290 -0.02351 -0.02640 -3.11772 D72 -2.06369 -0.00018 0.00081 -0.01699 -0.01617 -2.07986 D73 1.09947 -0.00040 -0.00320 -0.02536 -0.02855 1.07091 D74 0.00282 -0.00020 0.00018 -0.00838 -0.00821 -0.00539 D75 2.12952 -0.00013 0.00013 -0.01186 -0.01173 2.11778 D76 -2.08854 -0.00010 -0.00002 -0.01140 -0.01143 -2.09997 D77 -2.11731 -0.00018 0.00008 -0.01083 -0.01074 -2.12806 D78 0.00938 -0.00010 0.00004 -0.01431 -0.01427 -0.00489 D79 2.07451 -0.00007 -0.00012 -0.01384 -0.01396 2.06055 D80 2.09805 -0.00007 -0.00016 -0.01119 -0.01135 2.08669 D81 -2.05844 0.00001 -0.00021 -0.01467 -0.01488 -2.07332 D82 0.00668 0.00004 -0.00036 -0.01421 -0.01457 -0.00789 D83 -0.00607 0.00010 0.00081 0.00377 0.00458 -0.00149 D84 -3.13704 -0.00008 0.00082 -0.00310 -0.00228 -3.13932 D85 -0.01485 0.00000 -0.00122 0.00748 0.00625 -0.00860 D86 3.10708 0.00019 0.00246 0.01506 0.01751 3.12460 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.080363 0.001800 NO RMS Displacement 0.010516 0.001200 NO Predicted change in Energy=-5.483630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634849 0.860685 -1.028655 2 6 0 0.834335 0.566035 -0.802684 3 6 0 0.234565 3.089867 -0.826665 4 6 0 -0.943963 2.163442 -1.041442 5 1 0 -1.360213 0.061376 -1.153041 6 1 0 -1.950953 2.549213 -1.174931 7 6 0 1.611523 1.281010 -1.954403 8 1 0 1.378124 0.787452 -2.902699 9 6 0 1.261008 2.779431 -1.959958 10 1 0 0.849759 3.111690 -2.918272 11 1 0 -0.038361 4.147480 -0.856698 12 1 0 1.063181 -0.502433 -0.811023 13 6 0 0.882640 2.723634 0.538387 14 1 0 1.768027 3.349733 0.709453 15 1 0 0.173655 2.959599 1.337327 16 6 0 1.246502 1.211306 0.550889 17 1 0 2.318537 1.060897 0.723278 18 1 0 0.725663 0.692455 1.361038 19 6 0 3.120034 1.241538 -1.769285 20 8 0 3.614374 2.539922 -1.661677 21 8 0 2.816281 4.655595 -1.669375 22 8 0 3.846703 0.291542 -1.709561 23 6 0 2.593264 3.482187 -1.756154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515383 0.000000 3 C 2.401236 2.594230 0.000000 4 C 1.338989 2.402304 1.514371 0.000000 5 H 1.086517 2.278919 3.438254 2.145787 0.000000 6 H 2.145846 3.439389 2.278176 1.086585 2.557105 7 C 2.465740 1.562584 2.537670 2.853541 3.310726 8 H 2.751267 2.180549 3.304355 3.278677 3.329711 9 C 2.853627 2.533861 1.560227 2.466782 3.861312 10 H 3.292680 3.310032 2.180311 2.763893 4.159859 11 H 3.344906 3.686634 1.092674 2.188756 4.304807 12 H 2.188324 1.092732 3.686661 3.344939 2.511513 13 C 2.868619 2.540874 1.554830 2.479144 3.870263 14 H 3.871717 3.302622 2.186023 3.439159 4.905921 15 H 3.264504 3.278001 2.168765 2.746175 4.117569 16 C 2.481406 1.555125 2.539815 2.870578 3.319741 17 H 3.439744 2.185475 3.295753 3.869593 4.248861 18 H 2.754982 2.170134 3.282500 3.274655 3.327121 19 C 3.846132 2.571973 3.553982 4.230336 4.673880 20 O 4.612641 3.516065 3.524598 4.615720 5.581076 21 O 5.169349 4.626420 3.134792 4.554620 6.230293 22 O 4.568574 3.157869 4.653780 5.186606 5.241628 23 C 4.221640 3.536507 2.565410 3.842119 5.262668 6 7 8 9 10 6 H 0.000000 7 C 3.860979 0.000000 8 H 4.143880 1.094230 0.000000 9 C 3.314508 1.538881 2.206911 0.000000 10 H 3.346582 2.204703 2.383589 1.094480 0.000000 11 H 2.512716 3.484785 4.181189 2.185658 2.472186 12 H 4.304646 2.188303 2.477519 3.482789 4.189026 13 C 3.315891 2.970932 3.979369 2.527450 3.478528 14 H 4.245298 3.376424 4.445779 2.776341 3.749703 15 H 3.315692 3.964923 4.913938 3.476620 4.311655 16 C 3.871972 2.532704 3.481988 2.960334 3.975417 17 H 4.903757 2.778182 3.755909 3.357303 4.429893 18 H 4.128312 3.481852 4.314415 3.958671 4.917376 19 C 5.270502 1.520340 2.127222 2.420217 3.157815 20 O 5.586580 2.383686 3.100339 2.384254 3.090153 21 O 5.235250 3.594510 4.307193 2.454243 2.794745 22 O 6.244656 2.456629 2.786285 3.596958 4.289043 23 C 4.675273 2.418325 3.170604 1.519970 2.127815 11 12 13 14 15 11 H 0.000000 12 H 4.778826 0.000000 13 C 2.195869 3.501573 0.000000 14 H 2.520371 4.200933 1.097804 0.000000 15 H 2.503949 4.170411 1.093913 1.757400 0.000000 16 C 3.500470 2.196659 1.555534 2.206808 2.196819 17 H 4.192647 2.524678 2.204695 2.354150 2.929615 18 H 4.176037 2.501903 2.197063 2.927834 2.333499 19 C 4.387799 2.861879 3.539476 3.523713 4.613451 20 O 4.071204 4.060557 3.512321 3.112402 4.583525 21 O 3.011246 5.515014 3.513638 2.909112 4.347429 22 O 5.539798 3.030803 4.444549 4.418716 5.467480 23 C 2.859561 4.371685 2.960837 2.603417 3.961973 16 17 18 19 20 16 C 0.000000 17 H 1.096175 0.000000 18 H 1.093993 1.754917 0.000000 19 C 2.982322 2.624481 3.979124 0.000000 20 O 3.502497 3.091071 4.571060 1.393468 0.000000 21 O 4.388268 4.346768 5.409303 3.428999 2.261213 22 O 3.566041 2.974206 4.396612 1.197542 2.260859 23 C 3.506154 3.476450 4.581203 2.301775 1.392643 21 22 23 21 O 0.000000 22 O 4.484232 0.000000 23 C 1.197561 3.428337 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 -2.329521 -0.707870 -0.664931 2 6 0 -1.099424 -1.308505 -0.014944 3 6 0 -1.133639 1.285079 -0.061644 4 6 0 -2.346612 0.630789 -0.689276 5 1 0 -3.125211 -1.334374 -1.058491 6 1 0 -3.159050 1.222124 -1.102716 7 6 0 0.130180 -0.780137 -0.821523 8 1 0 0.112896 -1.215977 -1.825059 9 6 0 0.112288 0.758538 -0.839286 10 1 0 0.101545 1.167404 -1.854471 11 1 0 -1.161674 2.376457 -0.106852 12 1 0 -1.102328 -2.401220 -0.020472 13 6 0 -1.038820 0.793964 1.410535 14 1 0 -0.144858 1.217264 1.886795 15 1 0 -1.900123 1.178758 1.964373 16 6 0 -1.013587 -0.761121 1.438128 17 1 0 -0.105224 -1.136264 1.923665 18 1 0 -1.857804 -1.153861 2.012475 19 6 0 1.461595 -1.140021 -0.181796 20 8 0 2.150140 0.023305 0.156335 21 8 0 1.843870 2.260532 0.037609 22 8 0 1.922650 -2.223008 0.038826 23 6 0 1.425632 1.161462 -0.188832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708729 0.9104651 0.6749996 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.9898621573 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005270 0.000168 0.003533 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755743269 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0091 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 0.000233615 0.000058711 0.000182747 2 6 -0.000179042 0.000101039 -0.000259726 3 6 -0.000077229 0.000007299 0.000369041 4 6 -0.000018973 -0.000194026 0.000095979 5 1 -0.000016727 -0.000020875 0.000044082 6 1 0.000015522 -0.000033357 -0.000087840 7 6 -0.000386689 -0.000737360 0.000485223 8 1 0.000089520 -0.000043705 -0.000035015 9 6 0.000161289 0.000265733 -0.000652384 10 1 0.000120719 0.000157900 -0.000023538 11 1 -0.000063173 -0.000025124 0.000005680 12 1 0.000055363 0.000023329 -0.000018908 13 6 0.000342554 0.000384342 0.000673045 14 1 -0.000956923 -0.000775174 0.000052620 15 1 0.000082933 -0.000005231 0.000193210 16 6 -0.000204577 -0.000054050 0.000237132 17 1 -0.000007194 0.000041027 0.000055862 18 1 -0.000065384 0.000018382 0.000018249 19 6 0.000146575 0.000555996 -0.001062393 20 8 0.000351344 0.000091631 0.000528862 21 8 0.000415178 0.000173203 -0.000001455 22 8 -0.000175434 0.000030704 0.000304837 23 6 0.000136732 -0.000020395 -0.001105310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105310 RMS 0.000335014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001323932 RMS 0.000264490 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 DE= -6.30D-05 DEPred=-5.48D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.8353D+00 3.1733D-01 Trust test= 1.15D+00 RLast= 1.06D-01 DXMaxT set to 1.09D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00415 0.00525 0.00656 0.00924 0.01467 Eigenvalues --- 0.01904 0.01986 0.02078 0.02859 0.03220 Eigenvalues --- 0.03412 0.03969 0.04448 0.04695 0.04848 Eigenvalues --- 0.04960 0.05008 0.05104 0.05363 0.05575 Eigenvalues --- 0.05708 0.06240 0.07582 0.07797 0.07883 Eigenvalues --- 0.08344 0.08624 0.09047 0.09598 0.10845 Eigenvalues --- 0.12491 0.15966 0.16014 0.16272 0.19103 Eigenvalues --- 0.22789 0.24069 0.24528 0.24893 0.25463 Eigenvalues --- 0.25826 0.26078 0.27666 0.28407 0.28655 Eigenvalues --- 0.29647 0.30022 0.33173 0.35723 0.35993 Eigenvalues --- 0.36931 0.37210 0.37221 0.37223 0.37230 Eigenvalues --- 0.37231 0.37234 0.37244 0.37319 0.37474 Eigenvalues --- 0.49391 0.80623 0.92842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.27733041D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12900 -0.06661 -0.06239 Iteration 1 RMS(Cart)= 0.00579191 RMS(Int)= 0.00001809 Iteration 2 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86366 -0.00035 0.00011 -0.00072 -0.00062 2.86304 R2 2.53032 -0.00027 -0.00025 -0.00032 -0.00057 2.52975 R3 2.05322 0.00002 -0.00009 0.00006 -0.00003 2.05319 R4 2.95286 0.00038 -0.00036 0.00070 0.00034 2.95320 R5 2.06497 -0.00001 -0.00012 -0.00001 -0.00014 2.06483 R6 2.93876 0.00022 -0.00015 0.00016 0.00001 2.93877 R7 2.86175 0.00003 0.00004 0.00058 0.00062 2.86236 R8 2.94840 0.00132 0.00000 0.00336 0.00336 2.95176 R9 2.06485 -0.00001 -0.00007 0.00003 -0.00004 2.06481 R10 2.93820 0.00061 -0.00044 0.00099 0.00054 2.93875 R11 2.05335 -0.00001 -0.00006 0.00003 -0.00003 2.05332 R12 2.06779 0.00003 -0.00004 0.00018 0.00014 2.06793 R13 2.90806 0.00049 -0.00020 0.00114 0.00093 2.90900 R14 2.87303 0.00017 0.00019 0.00071 0.00089 2.87392 R15 2.06827 0.00002 -0.00007 0.00003 -0.00003 2.06824 R16 2.87233 0.00064 -0.00026 0.00055 0.00029 2.87262 R17 2.07455 -0.00120 -0.00040 -0.00243 -0.00284 2.07171 R18 2.06720 0.00009 -0.00008 0.00021 0.00013 2.06733 R19 2.93953 -0.00007 -0.00002 -0.00018 -0.00021 2.93933 R20 2.07147 -0.00001 -0.00011 -0.00007 -0.00018 2.07129 R21 2.06735 0.00004 -0.00007 0.00006 -0.00001 2.06733 R22 2.63327 -0.00006 -0.00007 -0.00045 -0.00051 2.63276 R23 2.26303 -0.00011 -0.00002 -0.00008 -0.00010 2.26292 R24 2.63171 -0.00011 0.00007 0.00007 0.00015 2.63186 R25 2.26306 0.00024 -0.00004 0.00000 -0.00004 2.26303 A1 1.99810 0.00009 0.00016 -0.00005 0.00011 1.99821 A2 2.11915 -0.00005 -0.00006 -0.00007 -0.00013 2.11902 A3 2.16584 -0.00004 -0.00011 0.00015 0.00004 2.16588 A4 1.85807 -0.00012 0.00003 -0.00013 -0.00010 1.85797 A5 1.97363 0.00008 -0.00002 -0.00041 -0.00044 1.97319 A6 1.88186 -0.00032 0.00044 -0.00218 -0.00173 1.88013 A7 1.91518 -0.00020 0.00011 0.00000 0.00011 1.91528 A8 1.89637 0.00068 -0.00066 0.00294 0.00228 1.89865 A9 1.93570 -0.00009 0.00007 -0.00008 -0.00002 1.93568 A10 1.86215 -0.00017 -0.00032 -0.00233 -0.00265 1.85949 A11 1.97561 0.00010 0.00038 -0.00007 0.00030 1.97591 A12 1.88052 -0.00044 -0.00024 -0.00127 -0.00151 1.87901 A13 1.91447 -0.00018 -0.00023 -0.00133 -0.00156 1.91291 A14 1.89297 0.00073 0.00036 0.00462 0.00498 1.89794 A15 1.93503 -0.00002 0.00004 0.00054 0.00058 1.93560 A16 1.99785 0.00007 -0.00005 0.00008 0.00002 1.99787 A17 2.16584 -0.00007 -0.00010 -0.00038 -0.00048 2.16536 A18 2.11935 -0.00001 0.00016 0.00029 0.00045 2.11980 A19 1.90317 -0.00026 0.00019 -0.00017 0.00002 1.90319 A20 1.91230 0.00015 0.00005 0.00128 0.00133 1.91363 A21 1.97347 0.00047 0.00020 0.00228 0.00249 1.97596 A22 1.96870 0.00018 -0.00003 -0.00019 -0.00022 1.96848 A23 1.88121 -0.00013 -0.00020 -0.00185 -0.00205 1.87916 A24 1.82525 -0.00039 -0.00024 -0.00138 -0.00162 1.82363 A25 1.91874 -0.00053 0.00011 -0.00228 -0.00219 1.91655 A26 1.90540 0.00007 -0.00082 -0.00194 -0.00276 1.90264 A27 1.96844 0.00065 0.00007 0.00358 0.00366 1.97210 A28 1.96529 0.00023 0.00029 0.00174 0.00202 1.96731 A29 1.82354 -0.00002 0.00017 0.00065 0.00082 1.82436 A30 1.88219 -0.00038 0.00025 -0.00147 -0.00122 1.88098 A31 1.91626 0.00016 0.00016 0.00162 0.00178 1.91804 A32 1.89679 0.00016 -0.00058 0.00024 -0.00034 1.89646 A33 1.91087 -0.00014 0.00018 -0.00016 0.00002 1.91089 A34 1.86072 -0.00010 0.00025 -0.00015 0.00010 1.86083 A35 1.94397 -0.00013 0.00013 -0.00120 -0.00107 1.94290 A36 1.93419 0.00006 -0.00017 -0.00030 -0.00047 1.93373 A37 1.91178 0.00008 -0.00008 -0.00002 -0.00010 1.91168 A38 1.91681 0.00008 -0.00019 0.00026 0.00007 1.91687 A39 1.89821 -0.00007 0.00037 0.00033 0.00071 1.89891 A40 1.94274 -0.00012 -0.00031 -0.00055 -0.00086 1.94189 A41 1.93445 0.00002 0.00028 -0.00019 0.00010 1.93454 A42 1.85883 0.00002 -0.00007 0.00019 0.00013 1.85896 A43 1.91474 0.00053 0.00027 0.00123 0.00148 1.91622 A44 2.25074 -0.00036 -0.00020 -0.00114 -0.00134 2.24940 A45 2.11770 -0.00017 -0.00006 -0.00010 -0.00016 2.11754 A46 1.94452 -0.00021 -0.00031 -0.00025 -0.00055 1.94396 A47 1.91658 0.00009 0.00016 -0.00016 -0.00003 1.91655 A48 2.24717 0.00038 0.00007 0.00116 0.00118 2.24835 A49 2.11940 -0.00047 -0.00005 -0.00103 -0.00113 2.11827 D1 -1.02265 -0.00027 -0.00038 0.00117 0.00080 -1.02185 D2 -3.12697 0.00002 -0.00052 0.00151 0.00099 -3.12598 D3 1.00967 0.00031 -0.00091 0.00345 0.00254 1.01221 D4 2.13347 -0.00028 0.00009 -0.00079 -0.00070 2.13277 D5 0.02915 0.00001 -0.00005 -0.00046 -0.00051 0.02865 D6 -2.11739 0.00030 -0.00044 0.00148 0.00104 -2.11635 D7 -0.00067 -0.00004 0.00079 -0.00238 -0.00160 -0.00227 D8 -3.12377 -0.00003 0.00076 -0.00164 -0.00087 -3.12465 D9 3.12595 -0.00003 0.00030 -0.00036 -0.00006 3.12589 D10 0.00285 -0.00002 0.00028 0.00038 0.00067 0.00352 D11 -1.18542 0.00003 -0.00112 -0.00217 -0.00329 -1.18871 D12 0.97702 0.00018 -0.00100 -0.00168 -0.00268 0.97434 D13 3.00538 0.00008 -0.00114 -0.00117 -0.00232 3.00307 D14 0.95610 -0.00006 -0.00107 -0.00275 -0.00382 0.95228 D15 3.11854 0.00008 -0.00094 -0.00226 -0.00320 3.11534 D16 -1.13629 -0.00002 -0.00108 -0.00176 -0.00284 -1.13913 D17 3.07517 0.00013 -0.00133 -0.00101 -0.00234 3.07283 D18 -1.04557 0.00028 -0.00120 -0.00052 -0.00173 -1.04730 D19 0.98279 0.00018 -0.00134 -0.00002 -0.00137 0.98142 D20 -0.95344 -0.00016 0.00100 -0.00240 -0.00140 -0.95483 D21 -3.09212 -0.00010 0.00156 -0.00187 -0.00031 -3.09243 D22 1.16317 -0.00013 0.00154 -0.00243 -0.00090 1.16227 D23 1.05373 -0.00012 0.00094 -0.00218 -0.00125 1.05248 D24 -1.08495 -0.00006 0.00150 -0.00166 -0.00016 -1.08512 D25 -3.11285 -0.00009 0.00147 -0.00222 -0.00075 -3.11360 D26 -3.12300 0.00002 0.00069 -0.00034 0.00034 -3.12266 D27 1.02150 0.00007 0.00125 0.00018 0.00143 1.02293 D28 -1.00639 0.00004 0.00122 -0.00038 0.00084 -1.00556 D29 1.01837 0.00032 -0.00042 0.00424 0.00382 1.02219 D30 -2.14117 0.00031 -0.00040 0.00351 0.00311 -2.13806 D31 3.12574 0.00004 -0.00068 0.00096 0.00027 3.12601 D32 -0.03380 0.00003 -0.00066 0.00023 -0.00044 -0.03424 D33 -1.01141 -0.00023 -0.00055 0.00068 0.00013 -1.01128 D34 2.11223 -0.00024 -0.00053 -0.00005 -0.00058 2.11165 D35 -0.96080 -0.00004 -0.00097 -0.00389 -0.00485 -0.96565 D36 1.20311 -0.00006 -0.00109 -0.00453 -0.00562 1.19749 D37 -2.98815 -0.00007 -0.00129 -0.00541 -0.00669 -2.99484 D38 -3.10683 0.00005 -0.00110 -0.00157 -0.00267 -3.10949 D39 -0.94292 0.00003 -0.00122 -0.00221 -0.00343 -0.94635 D40 1.14901 0.00002 -0.00142 -0.00308 -0.00451 1.14450 D41 1.06066 -0.00028 -0.00124 -0.00428 -0.00552 1.05514 D42 -3.05861 -0.00030 -0.00136 -0.00493 -0.00629 -3.06490 D43 -0.96669 -0.00031 -0.00156 -0.00580 -0.00736 -0.97405 D44 3.10157 0.00003 0.00106 -0.00058 0.00047 3.10204 D45 -1.15256 0.00010 0.00112 0.00028 0.00139 -1.15116 D46 0.96230 0.00018 0.00067 -0.00004 0.00063 0.96293 D47 1.09206 0.00008 0.00137 0.00045 0.00183 1.09388 D48 3.12112 0.00015 0.00143 0.00131 0.00275 3.12387 D49 -1.04721 0.00024 0.00098 0.00099 0.00198 -1.04522 D50 -1.01092 -0.00016 0.00140 -0.00119 0.00020 -1.01072 D51 1.01814 -0.00009 0.00146 -0.00033 0.00112 1.01926 D52 3.13300 0.00000 0.00101 -0.00065 0.00036 3.13336 D53 -0.01109 -0.00002 0.00139 0.00345 0.00484 -0.00625 D54 -2.13977 0.00011 0.00217 0.00639 0.00857 -2.13120 D55 2.10553 0.00046 0.00163 0.00688 0.00852 2.11404 D56 2.11245 -0.00013 0.00166 0.00402 0.00568 2.11812 D57 -0.01623 0.00001 0.00244 0.00696 0.00940 -0.00683 D58 -2.05412 0.00035 0.00190 0.00745 0.00935 -2.04477 D59 -2.13129 -0.00043 0.00126 0.00088 0.00214 -2.12915 D60 2.02322 -0.00030 0.00205 0.00381 0.00586 2.02908 D61 -0.01467 0.00005 0.00150 0.00431 0.00581 -0.00886 D62 -2.06879 -0.00014 -0.00177 -0.00296 -0.00473 -2.07352 D63 1.06867 -0.00030 -0.00081 -0.00654 -0.00735 1.06132 D64 2.10947 -0.00001 -0.00200 -0.00291 -0.00491 2.10456 D65 -1.03625 -0.00017 -0.00104 -0.00649 -0.00752 -1.04378 D66 0.01056 0.00005 -0.00175 -0.00106 -0.00281 0.00775 D67 -3.13516 -0.00011 -0.00078 -0.00464 -0.00542 -3.14059 D68 2.09808 -0.00044 -0.00056 -0.00679 -0.00736 2.09072 D69 -1.03434 -0.00022 -0.00569 -0.00472 -0.01042 -1.04475 D70 0.01470 -0.00013 -0.00083 -0.00635 -0.00719 0.00751 D71 -3.11772 0.00008 -0.00596 -0.00428 -0.01024 -3.12796 D72 -2.07986 -0.00021 -0.00137 -0.00799 -0.00936 -2.08922 D73 1.07091 0.00001 -0.00650 -0.00591 -0.01242 1.05850 D74 -0.00539 -0.00011 -0.00090 0.00084 -0.00006 -0.00545 D75 2.11778 -0.00004 -0.00140 0.00079 -0.00061 2.11717 D76 -2.09997 -0.00007 -0.00150 0.00056 -0.00094 -2.10091 D77 -2.12806 -0.00012 -0.00131 -0.00031 -0.00162 -2.12967 D78 -0.00489 -0.00006 -0.00181 -0.00036 -0.00217 -0.00705 D79 2.06055 -0.00009 -0.00190 -0.00059 -0.00250 2.05805 D80 2.08669 0.00004 -0.00161 0.00085 -0.00076 2.08594 D81 -2.07332 0.00011 -0.00210 0.00080 -0.00131 -2.07463 D82 -0.00789 0.00007 -0.00220 0.00056 -0.00164 -0.00952 D83 -0.00149 -0.00014 0.00130 -0.00307 -0.00177 -0.00326 D84 -3.13932 0.00000 0.00042 0.00019 0.00062 -3.13870 D85 -0.00860 0.00017 -0.00027 0.00604 0.00577 -0.00284 D86 3.12460 -0.00002 0.00443 0.00416 0.00857 3.13317 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.048562 0.001800 NO RMS Displacement 0.005791 0.001200 NO Predicted change in Energy=-2.830873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634197 0.862122 -1.028773 2 6 0 0.834256 0.565793 -0.802427 3 6 0 0.237315 3.090194 -0.823044 4 6 0 -0.941935 2.164899 -1.040997 5 1 0 -1.360062 0.063617 -1.155235 6 1 0 -1.948545 2.551270 -1.175502 7 6 0 1.612742 1.281653 -1.952966 8 1 0 1.381958 0.787433 -2.901642 9 6 0 1.261813 2.780474 -1.960733 10 1 0 0.844190 3.111861 -2.916569 11 1 0 -0.034257 4.148153 -0.852339 12 1 0 1.061612 -0.502906 -0.812314 13 6 0 0.880995 2.720248 0.543414 14 1 0 1.765712 3.343151 0.719897 15 1 0 0.169271 2.954666 1.340469 16 6 0 1.243164 1.207609 0.553777 17 1 0 2.314646 1.056634 0.728501 18 1 0 0.720109 0.687684 1.361797 19 6 0 3.121911 1.245234 -1.768713 20 8 0 3.616238 2.543829 -1.667275 21 8 0 2.819701 4.659218 -1.695073 22 8 0 3.848430 0.295596 -1.702894 23 6 0 2.594768 3.485223 -1.767509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515057 0.000000 3 C 2.401283 2.594102 0.000000 4 C 1.338686 2.401856 1.514697 0.000000 5 H 1.086501 2.278527 3.438333 2.145522 0.000000 6 H 2.145288 3.438791 2.278738 1.086571 2.556393 7 C 2.465537 1.562766 2.537587 2.852751 3.310219 8 H 2.752834 2.180781 3.306582 3.280228 3.330544 9 C 2.853678 2.535605 1.562005 2.466041 3.860618 10 H 3.287967 3.309405 2.179820 2.757672 4.153651 11 H 3.345005 3.686477 1.092651 2.189240 4.304990 12 H 2.187675 1.092660 3.686454 3.344201 2.510587 13 C 2.867091 2.540698 1.555118 2.478275 3.868519 14 H 3.869486 3.301333 2.186470 3.438079 4.903258 15 H 3.261534 3.277334 2.168821 2.744065 4.114069 16 C 2.479579 1.555128 2.539979 2.869559 3.317564 17 H 3.438244 2.185456 3.295142 3.868423 4.247120 18 H 2.753071 2.170657 3.283089 3.273832 3.324459 19 C 3.847419 2.574629 3.552332 4.229681 4.675538 20 O 4.615411 3.521366 3.525389 4.616575 5.583655 21 O 5.176032 4.636264 3.144995 4.560631 6.235495 22 O 4.568296 3.157387 4.650168 5.184592 5.242340 23 C 4.225234 3.543142 2.570145 3.844391 5.265259 6 7 8 9 10 6 H 0.000000 7 C 3.859941 0.000000 8 H 4.145230 1.094303 0.000000 9 C 3.312932 1.539376 2.207251 0.000000 10 H 3.338405 2.206551 2.385872 1.094463 0.000000 11 H 2.513755 3.484367 4.183270 2.186065 2.471157 12 H 4.303596 2.188488 2.476466 3.484183 4.188281 13 C 3.315045 2.972697 3.981853 2.533655 3.482270 14 H 4.244446 3.378960 4.449102 2.785013 3.758535 15 H 3.313303 3.966017 4.915589 3.481656 4.313073 16 C 3.870767 2.534923 3.483638 2.965976 3.978525 17 H 4.902444 2.780929 3.757700 3.363340 4.435395 18 H 4.127051 3.483855 4.315658 3.963890 4.918989 19 C 5.269454 1.520811 2.126157 2.419462 3.160678 20 O 5.586475 2.385100 3.098482 2.384415 3.093161 21 O 5.239234 3.595999 4.302747 2.455050 2.790880 22 O 6.242685 2.456246 2.786105 3.596065 4.292996 23 C 4.675941 2.419605 3.167843 1.520123 2.127031 11 12 13 14 15 11 H 0.000000 12 H 4.778585 0.000000 13 C 2.196526 3.501334 0.000000 14 H 2.521873 4.199474 1.096303 0.000000 15 H 2.504843 4.169598 1.093983 1.756319 0.000000 16 C 3.500824 2.196595 1.555425 2.204811 2.196437 17 H 4.192122 2.525147 2.203910 2.351502 2.929106 18 H 4.176878 2.502177 2.197032 2.925206 2.333042 19 C 4.384983 2.866273 3.541652 3.526147 4.615978 20 O 4.069901 4.066899 3.521339 3.124413 4.593136 21 O 3.019349 5.524279 3.539635 2.945336 4.375476 22 O 5.535422 3.032671 4.441903 4.415340 5.465247 23 C 2.861605 4.378143 2.977007 2.625778 3.977946 16 17 18 19 20 16 C 0.000000 17 H 1.096081 0.000000 18 H 1.093986 1.754918 0.000000 19 C 2.987485 2.631221 3.984922 0.000000 20 O 3.514262 3.105742 4.583461 1.393197 0.000000 21 O 4.410941 4.371201 5.433767 3.428125 2.260557 22 O 3.565353 2.973778 4.396869 1.197487 2.260472 23 C 3.521751 3.493791 4.597078 2.301180 1.392721 21 22 23 21 O 0.000000 22 O 4.483251 0.000000 23 C 1.197542 3.427764 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 -2.331842 -0.689478 -0.676235 2 6 0 -1.108609 -1.303117 -0.026200 3 6 0 -1.126117 1.290807 -0.051045 4 6 0 -2.340070 0.649107 -0.690457 5 1 0 -3.129386 -1.307772 -1.078876 6 1 0 -3.146869 1.248443 -1.103384 7 6 0 0.127791 -0.775742 -0.823338 8 1 0 0.113867 -1.205796 -1.829499 9 6 0 0.119198 0.763581 -0.832763 10 1 0 0.107438 1.180018 -1.844835 11 1 0 -1.146644 2.382651 -0.087688 12 1 0 -1.118697 -2.395626 -0.041211 13 6 0 -1.044485 0.786404 1.417732 14 1 0 -0.152772 1.198292 1.904637 15 1 0 -1.907724 1.171443 1.968515 16 6 0 -1.029219 -0.768880 1.432125 17 1 0 -0.126079 -1.153007 1.920161 18 1 0 -1.879247 -1.161238 1.998087 19 6 0 1.456425 -1.144843 -0.181966 20 8 0 2.152466 0.012360 0.160677 21 8 0 1.867246 2.251478 0.037732 22 8 0 1.908484 -2.231584 0.038519 23 6 0 1.437019 1.156253 -0.184742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2705563 0.9080656 0.6739060 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.5757275302 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002410 0.001186 0.002925 Ang= -0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755776719 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0091 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 0.000173000 -0.000208515 -0.000111896 2 6 -0.000126236 0.000039015 -0.000122922 3 6 0.000075804 -0.000036674 -0.000070380 4 6 -0.000167400 0.000200191 0.000207370 5 1 -0.000050877 -0.000018433 0.000048741 6 1 0.000014650 0.000029096 -0.000074017 7 6 0.000043424 -0.000173736 0.000271720 8 1 -0.000054594 -0.000012696 -0.000007804 9 6 -0.000283106 0.000150863 0.000130955 10 1 0.000141637 0.000023308 -0.000032767 11 1 -0.000150921 -0.000016285 0.000088318 12 1 0.000129468 -0.000005028 -0.000030093 13 6 -0.000130183 -0.000107881 0.000122467 14 1 -0.000140681 -0.000098993 0.000038252 15 1 0.000073201 0.000064629 0.000096177 16 6 0.000106069 0.000064720 0.000046573 17 1 0.000075880 -0.000015399 0.000052167 18 1 -0.000095765 -0.000034116 -0.000048490 19 6 -0.000062387 0.000186713 -0.000373894 20 8 0.000071842 -0.000040421 0.000359175 21 8 0.000123533 0.000203556 0.000178760 22 8 0.000035679 -0.000137717 0.000165595 23 6 0.000197962 -0.000056196 -0.000934008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934008 RMS 0.000172395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392343 RMS 0.000088561 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 DE= -3.34D-05 DEPred=-2.83D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.8353D+00 1.2935D-01 Trust test= 1.18D+00 RLast= 4.31D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00379 0.00523 0.00647 0.00924 0.01490 Eigenvalues --- 0.01880 0.02004 0.02089 0.02818 0.03225 Eigenvalues --- 0.03793 0.03972 0.04462 0.04645 0.04854 Eigenvalues --- 0.04962 0.05013 0.05122 0.05386 0.05547 Eigenvalues --- 0.05831 0.06220 0.07575 0.07808 0.07884 Eigenvalues --- 0.08451 0.08679 0.08924 0.09618 0.10816 Eigenvalues --- 0.12243 0.15979 0.16018 0.16207 0.19205 Eigenvalues --- 0.21488 0.23698 0.24163 0.24824 0.25240 Eigenvalues --- 0.25663 0.26075 0.27522 0.28386 0.28669 Eigenvalues --- 0.29389 0.29811 0.32675 0.35705 0.36065 Eigenvalues --- 0.36867 0.37210 0.37224 0.37230 0.37230 Eigenvalues --- 0.37233 0.37237 0.37241 0.37289 0.37528 Eigenvalues --- 0.49710 0.80626 0.92498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.45630401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37453 -0.34162 -0.10723 0.07432 Iteration 1 RMS(Cart)= 0.00443866 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86304 -0.00004 -0.00035 0.00040 0.00005 2.86309 R2 2.52975 0.00017 0.00016 0.00029 0.00046 2.53021 R3 2.05319 0.00004 0.00005 0.00006 0.00010 2.05329 R4 2.95320 -0.00007 0.00006 -0.00078 -0.00072 2.95248 R5 2.06483 0.00003 0.00000 0.00005 0.00006 2.06488 R6 2.93877 0.00005 -0.00009 0.00012 0.00003 2.93879 R7 2.86236 -0.00002 0.00009 0.00036 0.00045 2.86282 R8 2.95176 0.00039 0.00125 -0.00016 0.00110 2.95286 R9 2.06481 0.00002 0.00001 0.00003 0.00005 2.06486 R10 2.93875 0.00020 0.00040 -0.00040 0.00000 2.93874 R11 2.05332 0.00001 0.00003 -0.00001 0.00002 2.05334 R12 2.06793 0.00002 0.00005 0.00008 0.00013 2.06806 R13 2.90900 0.00022 0.00041 -0.00002 0.00038 2.90938 R14 2.87392 0.00000 0.00012 -0.00010 0.00003 2.87395 R15 2.06824 -0.00002 -0.00001 -0.00008 -0.00010 2.06814 R16 2.87262 0.00031 -0.00011 0.00078 0.00065 2.87327 R17 2.07171 -0.00016 -0.00075 0.00038 -0.00037 2.07134 R18 2.06733 0.00004 0.00011 -0.00005 0.00007 2.06739 R19 2.93933 0.00000 -0.00004 -0.00001 -0.00006 2.93927 R20 2.07129 0.00008 0.00002 0.00017 0.00019 2.07148 R21 2.06733 0.00003 0.00001 0.00003 0.00004 2.06738 R22 2.63276 -0.00001 -0.00006 -0.00025 -0.00030 2.63246 R23 2.26292 0.00014 0.00018 0.00006 0.00024 2.26316 R24 2.63186 0.00004 0.00024 0.00023 0.00046 2.63232 R25 2.26303 0.00023 0.00007 0.00018 0.00025 2.26328 A1 1.99821 0.00002 0.00005 -0.00016 -0.00011 1.99810 A2 2.11902 0.00001 -0.00010 0.00028 0.00018 2.11919 A3 2.16588 -0.00003 0.00006 -0.00016 -0.00010 2.16578 A4 1.85797 -0.00001 0.00016 -0.00004 0.00011 1.85808 A5 1.97319 0.00004 -0.00013 0.00097 0.00085 1.97404 A6 1.88013 -0.00005 -0.00062 0.00031 -0.00031 1.87982 A7 1.91528 -0.00009 -0.00003 -0.00071 -0.00074 1.91455 A8 1.89865 0.00014 0.00063 -0.00034 0.00029 1.89894 A9 1.93568 -0.00002 0.00003 -0.00021 -0.00019 1.93549 A10 1.85949 0.00000 -0.00121 0.00030 -0.00092 1.85858 A11 1.97591 -0.00004 -0.00003 -0.00094 -0.00097 1.97494 A12 1.87901 -0.00010 -0.00063 0.00017 -0.00046 1.87856 A13 1.91291 0.00003 -0.00043 0.00124 0.00081 1.91372 A14 1.89794 0.00012 0.00223 -0.00070 0.00152 1.89947 A15 1.93560 0.00000 0.00014 -0.00007 0.00006 1.93567 A16 1.99787 -0.00003 -0.00008 0.00004 -0.00005 1.99782 A17 2.16536 0.00004 -0.00005 0.00020 0.00015 2.16550 A18 2.11980 -0.00001 0.00013 -0.00018 -0.00005 2.11975 A19 1.90319 -0.00011 0.00007 -0.00060 -0.00054 1.90266 A20 1.91363 0.00009 0.00058 0.00035 0.00092 1.91455 A21 1.97596 0.00003 0.00037 -0.00054 -0.00016 1.97580 A22 1.96848 0.00003 -0.00014 -0.00046 -0.00060 1.96788 A23 1.87916 0.00000 -0.00071 0.00093 0.00022 1.87938 A24 1.82363 -0.00004 -0.00019 0.00036 0.00015 1.82378 A25 1.91655 -0.00017 -0.00088 -0.00011 -0.00099 1.91556 A26 1.90264 0.00006 -0.00073 0.00023 -0.00050 1.90214 A27 1.97210 0.00027 0.00137 0.00155 0.00295 1.97505 A28 1.96731 0.00005 0.00059 -0.00043 0.00016 1.96747 A29 1.82436 -0.00006 0.00035 -0.00065 -0.00033 1.82404 A30 1.88098 -0.00015 -0.00059 -0.00060 -0.00119 1.87979 A31 1.91804 0.00003 0.00073 -0.00025 0.00049 1.91853 A32 1.89646 0.00004 0.00008 -0.00013 -0.00006 1.89640 A33 1.91089 -0.00001 -0.00003 0.00031 0.00028 1.91117 A34 1.86083 -0.00005 -0.00011 -0.00049 -0.00060 1.86023 A35 1.94290 -0.00005 -0.00051 0.00010 -0.00042 1.94249 A36 1.93373 0.00004 -0.00013 0.00043 0.00030 1.93403 A37 1.91168 0.00001 0.00000 -0.00016 -0.00016 1.91152 A38 1.91687 0.00003 -0.00018 0.00077 0.00059 1.91747 A39 1.89891 -0.00007 0.00024 -0.00121 -0.00097 1.89795 A40 1.94189 -0.00002 -0.00008 0.00048 0.00040 1.94228 A41 1.93454 0.00002 -0.00012 -0.00012 -0.00023 1.93431 A42 1.85896 0.00002 0.00014 0.00022 0.00035 1.85931 A43 1.91622 0.00013 -0.00009 0.00033 0.00022 1.91645 A44 2.24940 -0.00011 -0.00041 0.00005 -0.00036 2.24905 A45 2.11754 -0.00002 0.00050 -0.00040 0.00011 2.11765 A46 1.94396 -0.00002 0.00042 -0.00048 -0.00010 1.94387 A47 1.91655 -0.00001 -0.00041 0.00050 0.00008 1.91662 A48 2.24835 0.00012 0.00016 0.00022 0.00046 2.24881 A49 2.11827 -0.00011 0.00008 -0.00072 -0.00056 2.11771 D1 -1.02185 -0.00009 0.00065 -0.00211 -0.00146 -1.02331 D2 -3.12598 0.00001 0.00066 -0.00179 -0.00113 -3.12710 D3 1.01221 0.00005 0.00116 -0.00238 -0.00122 1.01099 D4 2.13277 -0.00006 0.00012 0.00082 0.00095 2.13372 D5 0.02865 0.00004 0.00014 0.00115 0.00128 0.02993 D6 -2.11635 0.00008 0.00063 0.00056 0.00118 -2.11516 D7 -0.00227 0.00002 -0.00091 0.00373 0.00283 0.00056 D8 -3.12465 -0.00001 -0.00083 0.00044 -0.00039 -3.12504 D9 3.12589 0.00000 -0.00037 0.00071 0.00035 3.12624 D10 0.00352 -0.00004 -0.00028 -0.00258 -0.00287 0.00065 D11 -1.18871 0.00002 -0.00184 -0.00065 -0.00249 -1.19120 D12 0.97434 0.00005 -0.00159 -0.00139 -0.00299 0.97136 D13 3.00307 0.00007 -0.00123 -0.00105 -0.00229 3.00077 D14 0.95228 0.00001 -0.00192 0.00010 -0.00182 0.95046 D15 3.11534 0.00003 -0.00166 -0.00065 -0.00232 3.11302 D16 -1.13913 0.00006 -0.00130 -0.00031 -0.00162 -1.14075 D17 3.07283 0.00002 -0.00151 -0.00082 -0.00233 3.07050 D18 -1.04730 0.00005 -0.00126 -0.00156 -0.00282 -1.05012 D19 0.98142 0.00007 -0.00090 -0.00122 -0.00213 0.97929 D20 -0.95483 -0.00002 -0.00026 -0.00177 -0.00204 -0.95687 D21 -3.09243 -0.00003 -0.00005 -0.00277 -0.00281 -3.09524 D22 1.16227 -0.00003 -0.00025 -0.00277 -0.00302 1.15926 D23 1.05248 0.00002 -0.00008 -0.00183 -0.00192 1.05056 D24 -1.08512 0.00000 0.00013 -0.00283 -0.00270 -1.08782 D25 -3.11360 0.00000 -0.00007 -0.00283 -0.00290 -3.11651 D26 -3.12266 -0.00001 0.00030 -0.00306 -0.00277 -3.12543 D27 1.02293 -0.00003 0.00051 -0.00406 -0.00355 1.01939 D28 -1.00556 -0.00003 0.00031 -0.00406 -0.00375 -1.00930 D29 1.02219 0.00003 0.00184 -0.00251 -0.00067 1.02152 D30 -2.13806 0.00006 0.00176 0.00070 0.00246 -2.13560 D31 3.12601 0.00004 0.00047 -0.00133 -0.00086 3.12515 D32 -0.03424 0.00007 0.00039 0.00187 0.00227 -0.03198 D33 -1.01128 -0.00007 0.00018 -0.00193 -0.00175 -1.01303 D34 2.11165 -0.00004 0.00010 0.00128 0.00138 2.11303 D35 -0.96565 -0.00002 -0.00251 -0.00124 -0.00376 -0.96941 D36 1.19749 -0.00003 -0.00285 -0.00170 -0.00454 1.19295 D37 -2.99484 0.00000 -0.00321 -0.00131 -0.00450 -2.99934 D38 -3.10949 0.00001 -0.00147 -0.00101 -0.00248 -3.11198 D39 -0.94635 0.00001 -0.00180 -0.00146 -0.00327 -0.94961 D40 1.14450 0.00003 -0.00217 -0.00107 -0.00323 1.14128 D41 1.05514 -0.00008 -0.00277 -0.00124 -0.00401 1.05113 D42 -3.06490 -0.00008 -0.00310 -0.00169 -0.00480 -3.06970 D43 -0.97405 -0.00006 -0.00347 -0.00130 -0.00476 -0.97880 D44 3.10204 0.00006 0.00043 -0.00186 -0.00143 3.10061 D45 -1.15116 0.00003 0.00075 -0.00266 -0.00191 -1.15307 D46 0.96293 0.00010 0.00061 -0.00202 -0.00141 0.96152 D47 1.09388 0.00004 0.00104 -0.00194 -0.00089 1.09299 D48 3.12387 0.00002 0.00136 -0.00274 -0.00138 3.12249 D49 -1.04522 0.00009 0.00122 -0.00211 -0.00087 -1.04610 D50 -1.01072 -0.00007 0.00005 -0.00297 -0.00292 -1.01364 D51 1.01926 -0.00009 0.00037 -0.00377 -0.00340 1.01586 D52 3.13336 -0.00003 0.00023 -0.00314 -0.00290 3.13046 D53 -0.00625 -0.00002 0.00257 0.00244 0.00502 -0.00123 D54 -2.13120 -0.00001 0.00373 0.00252 0.00626 -2.12495 D55 2.11404 0.00017 0.00394 0.00384 0.00780 2.12184 D56 2.11812 -0.00007 0.00298 0.00161 0.00458 2.12270 D57 -0.00683 -0.00007 0.00414 0.00168 0.00582 -0.00101 D58 -2.04477 0.00012 0.00435 0.00301 0.00736 -2.03741 D59 -2.12915 -0.00008 0.00195 0.00269 0.00464 -2.12452 D60 2.02908 -0.00008 0.00311 0.00277 0.00587 2.03495 D61 -0.00886 0.00011 0.00331 0.00410 0.00741 -0.00145 D62 -2.07352 -0.00012 -0.00218 -0.00202 -0.00420 -2.07772 D63 1.06132 -0.00018 -0.00290 -0.00503 -0.00793 1.05340 D64 2.10456 0.00000 -0.00201 -0.00157 -0.00358 2.10099 D65 -1.04378 -0.00007 -0.00273 -0.00458 -0.00730 -1.05108 D66 0.00775 -0.00002 -0.00141 -0.00167 -0.00307 0.00468 D67 -3.14059 -0.00008 -0.00212 -0.00468 -0.00680 3.13580 D68 2.09072 -0.00027 -0.00442 -0.00510 -0.00953 2.08119 D69 -1.04475 -0.00001 -0.00177 -0.00398 -0.00575 -1.05051 D70 0.00751 -0.00017 -0.00431 -0.00538 -0.00970 -0.00219 D71 -3.12796 0.00009 -0.00166 -0.00427 -0.00592 -3.13388 D72 -2.08922 -0.00013 -0.00489 -0.00425 -0.00913 -2.09835 D73 1.05850 0.00013 -0.00223 -0.00314 -0.00536 1.05314 D74 -0.00545 -0.00005 -0.00048 0.00311 0.00263 -0.00281 D75 2.11717 -0.00001 -0.00075 0.00429 0.00353 2.12071 D76 -2.10091 0.00002 -0.00070 0.00479 0.00408 -2.09682 D77 -2.12967 -0.00005 -0.00105 0.00315 0.00210 -2.12757 D78 -0.00705 -0.00001 -0.00132 0.00432 0.00300 -0.00405 D79 2.05805 0.00002 -0.00127 0.00482 0.00355 2.06161 D80 2.08594 0.00002 -0.00049 0.00342 0.00293 2.08887 D81 -2.07463 0.00006 -0.00076 0.00459 0.00383 -2.07080 D82 -0.00952 0.00008 -0.00071 0.00509 0.00438 -0.00514 D83 -0.00326 -0.00009 -0.00136 -0.00178 -0.00313 -0.00639 D84 -3.13870 -0.00004 -0.00070 0.00096 0.00027 -3.13844 D85 -0.00284 0.00017 0.00365 0.00459 0.00824 0.00540 D86 3.13317 -0.00007 0.00120 0.00358 0.00480 3.13797 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.034113 0.001800 NO RMS Displacement 0.004440 0.001200 NO Predicted change in Energy=-7.244115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634158 0.862759 -1.030640 2 6 0 0.834025 0.565416 -0.803689 3 6 0 0.238598 3.090347 -0.820658 4 6 0 -0.941549 2.165897 -1.039012 5 1 0 -1.360568 0.064855 -1.158237 6 1 0 -1.947804 2.553166 -1.173671 7 6 0 1.613648 1.282763 -1.952016 8 1 0 1.385065 0.788324 -2.901190 9 6 0 1.260975 2.781372 -1.961253 10 1 0 0.839456 3.110676 -2.916041 11 1 0 -0.033509 4.148252 -0.847809 12 1 0 1.061906 -0.503181 -0.815474 13 6 0 0.882429 2.717850 0.545033 14 1 0 1.768481 3.338393 0.721905 15 1 0 0.171862 2.953533 1.342795 16 6 0 1.241624 1.204526 0.554203 17 1 0 2.312352 1.050766 0.731719 18 1 0 0.714732 0.684541 1.359719 19 6 0 3.122495 1.247934 -1.764698 20 8 0 3.616057 2.546927 -1.666869 21 8 0 2.820273 4.662254 -1.713125 22 8 0 3.848780 0.298559 -1.690700 23 6 0 2.594664 3.487727 -1.776446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515084 0.000000 3 C 2.401654 2.594242 0.000000 4 C 1.338929 2.401995 1.514937 0.000000 5 H 1.086556 2.278707 3.438735 2.145733 0.000000 6 H 2.145601 3.438984 2.278933 1.086581 2.556712 7 C 2.465353 1.562387 2.537339 2.853513 3.310491 8 H 2.753499 2.180102 3.307916 3.283071 3.331636 9 C 2.852831 2.536277 1.562586 2.465857 3.859636 10 H 3.283200 3.307628 2.179924 2.754601 4.148134 11 H 3.344948 3.686634 1.092677 2.188796 4.304833 12 H 2.188315 1.092689 3.686639 3.344814 2.511680 13 C 2.867777 2.540544 1.555116 2.478053 3.869179 14 H 3.869477 3.300007 2.186680 3.438000 4.903258 15 H 3.264078 3.278560 2.168802 2.744642 4.116791 16 C 2.479333 1.555143 2.540202 2.868591 3.317033 17 H 3.438485 2.185977 3.297002 3.868705 4.246681 18 H 2.750470 2.169967 3.281562 3.269800 3.321292 19 C 3.847029 2.574191 3.550007 4.229152 4.676037 20 O 4.615792 3.522949 3.524004 4.616402 5.584460 21 O 5.180255 4.642880 3.151576 4.564815 6.238863 22 O 4.566259 3.153846 4.645908 5.182558 5.241702 23 C 4.227526 3.547676 2.573420 3.846538 5.267077 6 7 8 9 10 6 H 0.000000 7 C 3.860529 0.000000 8 H 4.148133 1.094373 0.000000 9 C 3.311891 1.539575 2.207062 0.000000 10 H 3.333990 2.206803 2.385630 1.094412 0.000000 11 H 2.512969 3.484742 4.185433 2.187191 2.473098 12 H 4.304407 2.187634 2.474394 3.484354 4.185908 13 C 3.315310 2.971433 3.981478 2.535508 3.483560 14 H 4.245064 3.376306 4.447098 2.786965 3.761594 15 H 3.314496 3.965602 4.916442 3.483179 4.313706 16 C 3.869992 2.534889 3.483324 2.968895 3.979666 17 H 4.902719 2.782885 3.758559 3.369346 4.440586 18 H 4.122975 3.483319 4.314564 3.965342 4.917704 19 C 5.268858 1.520828 2.126386 2.419777 3.163489 20 O 5.585681 2.385175 3.097347 2.384961 3.096410 21 O 5.241547 3.596383 4.298681 2.455747 2.788913 22 O 6.241070 2.456167 2.788377 3.596428 4.297149 23 C 4.676618 2.419727 3.164641 1.520467 2.126405 11 12 13 14 15 11 H 0.000000 12 H 4.778787 0.000000 13 C 2.196588 3.501176 0.000000 14 H 2.523300 4.197675 1.096105 0.000000 15 H 2.503653 4.171232 1.094018 1.755794 0.000000 16 C 3.501018 2.196492 1.555396 2.204335 2.196656 17 H 4.194328 2.524316 2.204246 2.351410 2.928418 18 H 4.174966 2.502534 2.196857 2.925769 2.333092 19 C 4.383251 2.865912 3.537429 3.519455 4.612137 20 O 4.068714 4.068380 3.520575 3.121890 4.591937 21 O 3.026060 5.529860 3.554606 2.964498 4.390040 22 O 5.531977 3.029103 4.432912 4.403283 5.456254 23 C 2.864604 4.381799 2.985587 2.635648 3.985599 16 17 18 19 20 16 C 0.000000 17 H 1.096181 0.000000 18 H 1.094008 1.755248 0.000000 19 C 2.986111 2.631977 3.984559 0.000000 20 O 3.517547 3.113096 4.587636 1.393039 0.000000 21 O 4.425923 4.390682 5.449575 3.428057 2.260535 22 O 3.557756 2.965559 4.390477 1.197614 2.260507 23 C 3.532089 3.508472 4.607334 2.301177 1.392966 21 22 23 21 O 0.000000 22 O 4.483321 0.000000 23 C 1.197674 3.427966 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 -2.334282 -0.673972 -0.683948 2 6 0 -1.115263 -1.298617 -0.036423 3 6 0 -1.119817 1.295617 -0.040725 4 6 0 -2.336837 0.664953 -0.685829 5 1 0 -3.134482 -1.285082 -1.092396 6 1 0 -3.139792 1.271622 -1.095553 7 6 0 0.125029 -0.770994 -0.826578 8 1 0 0.112031 -1.195248 -1.835286 9 6 0 0.122729 0.768578 -0.828115 10 1 0 0.109488 1.190379 -1.837891 11 1 0 -1.136204 2.387818 -0.068539 12 1 0 -1.129526 -2.390958 -0.060055 13 6 0 -1.042063 0.778933 1.423985 14 1 0 -0.148179 1.180759 1.914856 15 1 0 -1.902785 1.165597 1.977630 16 6 0 -1.036867 -0.776453 1.426338 17 1 0 -0.138208 -1.170630 1.914853 18 1 0 -1.892030 -1.167457 1.985503 19 6 0 1.450364 -1.149035 -0.183546 20 8 0 2.152251 0.003142 0.163446 21 8 0 1.884593 2.244229 0.037327 22 8 0 1.894177 -2.239082 0.038057 23 6 0 1.445595 1.152137 -0.184121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702857 0.9073919 0.6735678 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4287980538 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002228 0.000289 0.002439 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.755784656 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0091 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 0.000059700 -0.000001877 0.000105876 2 6 -0.000050385 0.000008061 -0.000086917 3 6 0.000084902 -0.000066193 -0.000087714 4 6 0.000024594 -0.000033518 -0.000061378 5 1 -0.000018630 0.000006476 0.000020758 6 1 0.000019400 0.000016595 -0.000022329 7 6 0.000075278 -0.000081143 -0.000018010 8 1 -0.000018410 0.000020408 -0.000024584 9 6 -0.000157586 0.000106312 -0.000014415 10 1 0.000042689 -0.000002940 -0.000020351 11 1 -0.000053815 -0.000004343 0.000041278 12 1 0.000028199 -0.000002803 -0.000001578 13 6 -0.000067200 -0.000089554 0.000045607 14 1 0.000007431 0.000019331 -0.000017389 15 1 0.000059725 0.000027374 0.000066395 16 6 0.000012542 0.000035365 0.000079017 17 1 -0.000012195 0.000010626 -0.000001399 18 1 -0.000040702 -0.000014710 -0.000007352 19 6 -0.000038640 0.000007574 0.000069262 20 8 -0.000028592 -0.000017667 -0.000017769 21 8 -0.000005124 -0.000064058 0.000022996 22 8 -0.000019451 -0.000000836 -0.000007566 23 6 0.000096272 0.000121520 -0.000062440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157586 RMS 0.000051692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082825 RMS 0.000022110 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 DE= -7.94D-06 DEPred=-7.24D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 1.8353D+00 1.1598D-01 Trust test= 1.10D+00 RLast= 3.87D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00345 0.00551 0.00665 0.00923 0.01490 Eigenvalues --- 0.01915 0.02045 0.02076 0.02826 0.03221 Eigenvalues --- 0.03789 0.03948 0.04451 0.04621 0.04854 Eigenvalues --- 0.04952 0.05045 0.05110 0.05385 0.05579 Eigenvalues --- 0.05794 0.06322 0.07562 0.07804 0.07891 Eigenvalues --- 0.08381 0.08596 0.08896 0.09633 0.10719 Eigenvalues --- 0.12212 0.15949 0.16013 0.16171 0.19193 Eigenvalues --- 0.21177 0.23625 0.24219 0.24793 0.25221 Eigenvalues --- 0.25671 0.26121 0.27600 0.28373 0.28689 Eigenvalues --- 0.29154 0.30109 0.32697 0.35602 0.36079 Eigenvalues --- 0.36870 0.37206 0.37224 0.37230 0.37231 Eigenvalues --- 0.37232 0.37236 0.37258 0.37318 0.37430 Eigenvalues --- 0.49542 0.80705 0.92961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.56989082D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01327 0.04751 -0.09619 0.01953 0.01588 Iteration 1 RMS(Cart)= 0.00086518 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86309 -0.00006 -0.00006 -0.00027 -0.00033 2.86277 R2 2.53021 -0.00003 0.00003 -0.00010 -0.00007 2.53014 R3 2.05329 0.00001 0.00002 0.00000 0.00002 2.05331 R4 2.95248 0.00001 0.00011 0.00002 0.00013 2.95261 R5 2.06488 0.00001 0.00003 0.00000 0.00003 2.06491 R6 2.93879 0.00005 0.00004 0.00004 0.00009 2.93888 R7 2.86282 -0.00003 0.00004 -0.00007 -0.00004 2.86278 R8 2.95286 0.00000 0.00022 -0.00026 -0.00004 2.95282 R9 2.06486 0.00001 0.00002 0.00001 0.00003 2.06489 R10 2.93874 0.00008 0.00015 0.00018 0.00033 2.93907 R11 2.05334 -0.00001 0.00001 -0.00004 -0.00002 2.05332 R12 2.06806 0.00002 0.00002 0.00003 0.00005 2.06811 R13 2.90938 0.00006 0.00012 0.00021 0.00032 2.90970 R14 2.87395 -0.00006 0.00001 -0.00022 -0.00021 2.87374 R15 2.06814 0.00000 0.00001 -0.00002 0.00000 2.06814 R16 2.87327 0.00007 0.00010 0.00025 0.00035 2.87361 R17 2.07134 0.00001 -0.00007 0.00003 -0.00004 2.07129 R18 2.06739 0.00002 0.00003 0.00002 0.00005 2.06744 R19 2.93927 -0.00004 -0.00001 -0.00012 -0.00013 2.93914 R20 2.07148 -0.00001 0.00002 -0.00003 -0.00001 2.07147 R21 2.06738 0.00002 0.00002 0.00004 0.00006 2.06744 R22 2.63246 0.00000 -0.00002 -0.00005 -0.00007 2.63240 R23 2.26316 -0.00001 0.00000 -0.00001 -0.00001 2.26315 R24 2.63232 0.00000 0.00000 0.00001 0.00000 2.63233 R25 2.26328 -0.00006 0.00001 -0.00008 -0.00007 2.26320 A1 1.99810 0.00000 -0.00004 -0.00009 -0.00013 1.99797 A2 2.11919 0.00002 0.00001 0.00018 0.00019 2.11939 A3 2.16578 -0.00002 0.00003 -0.00009 -0.00006 2.16572 A4 1.85808 0.00000 -0.00002 0.00030 0.00028 1.85836 A5 1.97404 0.00001 -0.00001 0.00025 0.00024 1.97428 A6 1.87982 -0.00002 -0.00023 -0.00027 -0.00050 1.87931 A7 1.91455 -0.00001 -0.00003 -0.00019 -0.00022 1.91432 A8 1.89894 0.00003 0.00032 0.00005 0.00037 1.89931 A9 1.93549 -0.00001 -0.00002 -0.00011 -0.00014 1.93535 A10 1.85858 0.00000 -0.00008 -0.00011 -0.00019 1.85838 A11 1.97494 0.00000 -0.00010 -0.00031 -0.00041 1.97453 A12 1.87856 -0.00002 -0.00003 0.00027 0.00024 1.87879 A13 1.91372 0.00000 -0.00002 0.00041 0.00038 1.91410 A14 1.89947 0.00005 0.00022 -0.00001 0.00022 1.89968 A15 1.93567 -0.00001 0.00002 -0.00024 -0.00022 1.93545 A16 1.99782 0.00001 0.00002 0.00009 0.00010 1.99793 A17 2.16550 0.00001 0.00000 0.00009 0.00009 2.16559 A18 2.11975 -0.00003 -0.00002 -0.00018 -0.00019 2.11955 A19 1.90266 0.00001 -0.00006 0.00006 0.00000 1.90266 A20 1.91455 0.00001 0.00008 0.00027 0.00035 1.91489 A21 1.97580 -0.00002 0.00010 -0.00048 -0.00038 1.97542 A22 1.96788 -0.00001 -0.00001 -0.00022 -0.00023 1.96765 A23 1.87938 0.00001 -0.00007 0.00028 0.00021 1.87959 A24 1.82378 0.00000 -0.00004 0.00007 0.00003 1.82382 A25 1.91556 -0.00004 -0.00017 -0.00040 -0.00058 1.91498 A26 1.90214 0.00003 0.00004 0.00041 0.00045 1.90260 A27 1.97505 0.00002 0.00024 0.00016 0.00040 1.97545 A28 1.96747 0.00000 0.00005 -0.00001 0.00004 1.96751 A29 1.82404 0.00000 0.00000 -0.00011 -0.00011 1.82392 A30 1.87979 -0.00002 -0.00016 -0.00006 -0.00021 1.87957 A31 1.91853 -0.00002 0.00007 -0.00053 -0.00046 1.91807 A32 1.89640 0.00005 0.00013 0.00059 0.00073 1.89713 A33 1.91117 -0.00002 -0.00004 0.00013 0.00008 1.91125 A34 1.86023 -0.00002 -0.00007 -0.00031 -0.00038 1.85985 A35 1.94249 0.00002 -0.00010 -0.00005 -0.00016 1.94233 A36 1.93403 -0.00001 0.00002 0.00017 0.00019 1.93422 A37 1.91152 0.00000 0.00001 -0.00020 -0.00019 1.91134 A38 1.91747 0.00000 0.00007 0.00007 0.00014 1.91761 A39 1.89795 -0.00001 -0.00007 -0.00021 -0.00029 1.89766 A40 1.94228 -0.00001 0.00003 -0.00004 -0.00001 1.94227 A41 1.93431 0.00001 -0.00007 0.00015 0.00008 1.93440 A42 1.85931 0.00001 0.00003 0.00024 0.00027 1.85958 A43 1.91645 0.00001 0.00003 0.00004 0.00007 1.91652 A44 2.24905 -0.00003 -0.00003 -0.00010 -0.00014 2.24891 A45 2.11765 0.00001 0.00000 0.00007 0.00007 2.11771 A46 1.94387 0.00003 0.00004 0.00008 0.00012 1.94399 A47 1.91662 -0.00004 -0.00004 -0.00007 -0.00010 1.91652 A48 2.24881 0.00003 0.00006 0.00007 0.00015 2.24896 A49 2.11771 0.00001 -0.00007 0.00000 -0.00005 2.11766 D1 -1.02331 0.00002 0.00013 0.00086 0.00099 -1.02233 D2 -3.12710 0.00002 0.00018 0.00075 0.00093 -3.12617 D3 1.01099 0.00004 0.00038 0.00093 0.00131 1.01230 D4 2.13372 0.00000 -0.00006 0.00075 0.00069 2.13440 D5 0.02993 0.00000 0.00000 0.00064 0.00064 0.03056 D6 -2.11516 0.00002 0.00019 0.00082 0.00101 -2.11415 D7 0.00056 -0.00003 -0.00027 -0.00080 -0.00107 -0.00051 D8 -3.12504 -0.00001 -0.00026 -0.00054 -0.00080 -3.12583 D9 3.12624 -0.00001 -0.00008 -0.00068 -0.00076 3.12548 D10 0.00065 0.00001 -0.00007 -0.00042 -0.00049 0.00016 D11 -1.19120 0.00000 0.00008 -0.00051 -0.00043 -1.19163 D12 0.97136 0.00000 0.00008 -0.00057 -0.00049 0.97086 D13 3.00077 -0.00001 0.00014 -0.00060 -0.00046 3.00032 D14 0.95046 0.00001 0.00004 -0.00014 -0.00010 0.95036 D15 3.11302 0.00001 0.00004 -0.00020 -0.00016 3.11286 D16 -1.14075 0.00001 0.00010 -0.00023 -0.00013 -1.14088 D17 3.07050 0.00001 0.00020 -0.00037 -0.00018 3.07033 D18 -1.05012 0.00001 0.00019 -0.00043 -0.00024 -1.05036 D19 0.97929 0.00000 0.00026 -0.00046 -0.00020 0.97909 D20 -0.95687 -0.00001 -0.00039 -0.00097 -0.00136 -0.95823 D21 -3.09524 0.00000 -0.00048 -0.00084 -0.00132 -3.09656 D22 1.15926 -0.00001 -0.00051 -0.00104 -0.00155 1.15771 D23 1.05056 -0.00001 -0.00036 -0.00074 -0.00110 1.04945 D24 -1.08782 0.00000 -0.00045 -0.00061 -0.00106 -1.08888 D25 -3.11651 0.00000 -0.00049 -0.00081 -0.00129 -3.11780 D26 -3.12543 -0.00001 -0.00020 -0.00102 -0.00123 -3.12665 D27 1.01939 0.00000 -0.00030 -0.00089 -0.00118 1.01820 D28 -1.00930 0.00000 -0.00033 -0.00109 -0.00142 -1.01072 D29 1.02152 0.00005 0.00033 0.00090 0.00123 1.02275 D30 -2.13560 0.00003 0.00032 0.00065 0.00097 -2.13463 D31 3.12515 0.00004 0.00019 0.00115 0.00133 3.12649 D32 -0.03198 0.00002 0.00018 0.00090 0.00107 -0.03090 D33 -1.01303 0.00001 0.00013 0.00083 0.00096 -1.01207 D34 2.11303 -0.00001 0.00012 0.00058 0.00070 2.11373 D35 -0.96941 0.00000 -0.00007 -0.00053 -0.00061 -0.97002 D36 1.19295 0.00000 -0.00010 -0.00054 -0.00063 1.19232 D37 -2.99934 0.00002 -0.00011 -0.00023 -0.00033 -2.99967 D38 -3.11198 0.00001 0.00011 -0.00033 -0.00022 -3.11220 D39 -0.94961 0.00001 0.00009 -0.00033 -0.00025 -0.94986 D40 1.14128 0.00002 0.00008 -0.00002 0.00005 1.14133 D41 1.05113 0.00000 -0.00004 -0.00028 -0.00032 1.05080 D42 -3.06970 0.00000 -0.00007 -0.00028 -0.00035 -3.07004 D43 -0.97880 0.00001 -0.00008 0.00003 -0.00005 -0.97885 D44 3.10061 0.00001 -0.00028 -0.00125 -0.00153 3.09908 D45 -1.15307 0.00000 -0.00025 -0.00157 -0.00182 -1.15489 D46 0.96152 0.00000 -0.00017 -0.00092 -0.00108 0.96044 D47 1.09299 0.00000 -0.00028 -0.00126 -0.00153 1.09146 D48 3.12249 -0.00001 -0.00024 -0.00158 -0.00183 3.12066 D49 -1.04610 -0.00001 -0.00016 -0.00093 -0.00109 -1.04719 D50 -1.01364 -0.00002 -0.00040 -0.00161 -0.00201 -1.01565 D51 1.01586 -0.00003 -0.00037 -0.00193 -0.00231 1.01356 D52 3.13046 -0.00002 -0.00029 -0.00128 -0.00157 3.12889 D53 -0.00123 0.00000 -0.00003 0.00061 0.00059 -0.00064 D54 -2.12495 -0.00002 0.00001 0.00038 0.00039 -2.12456 D55 2.12184 0.00000 0.00017 0.00052 0.00069 2.12253 D56 2.12270 0.00000 -0.00005 0.00073 0.00068 2.12338 D57 -0.00101 -0.00001 -0.00002 0.00050 0.00048 -0.00053 D58 -2.03741 0.00001 0.00014 0.00064 0.00078 -2.03663 D59 -2.12452 0.00001 -0.00017 0.00100 0.00084 -2.12368 D60 2.03495 0.00000 -0.00013 0.00077 0.00064 2.03559 D61 -0.00145 0.00002 0.00003 0.00091 0.00094 -0.00051 D62 -2.07772 -0.00002 0.00014 -0.00145 -0.00131 -2.07903 D63 1.05340 0.00000 -0.00033 -0.00107 -0.00141 1.05199 D64 2.10099 -0.00002 0.00020 -0.00142 -0.00122 2.09977 D65 -1.05108 0.00000 -0.00027 -0.00104 -0.00132 -1.05240 D66 0.00468 -0.00002 0.00027 -0.00134 -0.00107 0.00361 D67 3.13580 0.00000 -0.00021 -0.00096 -0.00117 3.13463 D68 2.08119 -0.00005 -0.00040 -0.00071 -0.00110 2.08009 D69 -1.05051 -0.00002 0.00080 -0.00140 -0.00059 -1.05110 D70 -0.00219 -0.00001 -0.00032 -0.00023 -0.00055 -0.00273 D71 -3.13388 0.00002 0.00088 -0.00092 -0.00004 -3.13392 D72 -2.09835 0.00000 -0.00030 -0.00014 -0.00043 -2.09878 D73 1.05314 0.00003 0.00090 -0.00083 0.00007 1.05321 D74 -0.00281 -0.00001 0.00028 0.00098 0.00126 -0.00155 D75 2.12071 -0.00002 0.00040 0.00091 0.00130 2.12201 D76 -2.09682 0.00000 0.00041 0.00128 0.00168 -2.09514 D77 -2.12757 0.00001 0.00029 0.00160 0.00189 -2.12568 D78 -0.00405 0.00000 0.00041 0.00153 0.00193 -0.00212 D79 2.06161 0.00002 0.00042 0.00189 0.00231 2.06392 D80 2.08887 0.00003 0.00043 0.00190 0.00233 2.09120 D81 -2.07080 0.00003 0.00054 0.00183 0.00238 -2.06842 D82 -0.00514 0.00004 0.00056 0.00220 0.00276 -0.00239 D83 -0.00639 0.00001 -0.00049 0.00127 0.00077 -0.00562 D84 -3.13844 -0.00001 -0.00006 0.00093 0.00086 -3.13757 D85 0.00540 0.00000 0.00051 -0.00064 -0.00013 0.00527 D86 3.13797 -0.00003 -0.00059 -0.00001 -0.00059 3.13738 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004142 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-6.636167D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634081 0.862538 -1.030337 2 6 0 0.834039 0.565366 -0.803919 3 6 0 0.238711 3.090168 -0.820537 4 6 0 -0.941308 2.165677 -1.039277 5 1 0 -1.360661 0.064696 -1.157443 6 1 0 -1.947431 2.553099 -1.174383 7 6 0 1.613660 1.283161 -1.952060 8 1 0 1.385379 0.788781 -2.901368 9 6 0 1.260743 2.781885 -1.961598 10 1 0 0.839055 3.110955 -2.916392 11 1 0 -0.034017 4.147948 -0.846934 12 1 0 1.062327 -0.503155 -0.816085 13 6 0 0.882922 2.717385 0.545096 14 1 0 1.769661 3.337226 0.720842 15 1 0 0.173659 2.954153 1.343731 16 6 0 1.241066 1.203883 0.554476 17 1 0 2.311531 1.049397 0.732907 18 1 0 0.712852 0.684039 1.359261 19 6 0 3.122307 1.248513 -1.764006 20 8 0 3.615931 2.547539 -1.667423 21 8 0 2.820442 4.662884 -1.714660 22 8 0 3.848391 0.299112 -1.688508 23 6 0 2.594657 3.488406 -1.777535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514910 0.000000 3 C 2.401690 2.594092 0.000000 4 C 1.338894 2.401717 1.514918 0.000000 5 H 1.086567 2.278674 3.438746 2.145679 0.000000 6 H 2.145608 3.438735 2.278786 1.086569 2.556704 7 C 2.465529 1.562456 2.536948 2.853045 3.310990 8 H 2.753982 2.180180 3.307732 3.282788 3.332613 9 C 2.853331 2.536781 1.562565 2.465648 3.860252 10 H 3.283703 3.307959 2.180241 2.754415 4.148776 11 H 3.344791 3.686498 1.092693 2.188509 4.304573 12 H 2.188337 1.092703 3.686506 3.344701 2.511941 13 C 2.867707 2.540357 1.555290 2.478394 3.868987 14 H 3.868938 3.299014 2.186480 3.438008 4.902685 15 H 3.265501 3.279452 2.169513 2.746557 4.118127 16 C 2.478775 1.555189 2.540363 2.868424 3.316233 17 H 3.438106 2.186115 3.297653 3.868808 4.245945 18 H 2.748867 2.169819 3.281125 3.268713 3.319163 19 C 3.846777 2.573835 3.549218 4.228402 4.676146 20 O 4.616027 3.523290 3.523816 4.616147 5.584895 21 O 5.181182 4.643802 3.152495 4.565408 6.239827 22 O 4.565434 3.152730 4.644691 5.181387 5.241298 23 C 4.228266 3.548502 2.573892 3.846776 5.267907 6 7 8 9 10 6 H 0.000000 7 C 3.859908 0.000000 8 H 4.147640 1.094399 0.000000 9 C 3.311258 1.539746 2.207072 0.000000 10 H 3.333211 2.206984 2.385621 1.094412 0.000000 11 H 2.512353 3.484702 4.185617 2.187466 2.473917 12 H 4.304382 2.187540 2.474240 3.484689 4.186039 13 C 3.315795 2.970987 3.981217 2.535829 3.484066 14 H 4.245409 3.374601 4.445521 2.786196 3.761209 15 H 3.316740 3.965862 4.917110 3.483767 4.314624 16 C 3.869865 2.535318 3.483676 2.970035 3.980636 17 H 4.902818 2.784011 3.759472 3.371354 4.442475 18 H 4.121874 3.483569 4.314653 3.966012 4.918033 19 C 5.268001 1.520717 2.126468 2.419854 3.163846 20 O 5.585169 2.385112 3.096968 2.385030 3.096515 21 O 5.241727 3.596555 4.298413 2.455971 2.789003 22 O 6.239898 2.455979 2.788769 3.596479 4.297704 23 C 4.676446 2.419901 3.164385 1.520650 2.126406 11 12 13 14 15 11 H 0.000000 12 H 4.778669 0.000000 13 C 2.196597 3.500982 0.000000 14 H 2.523578 4.196545 1.096082 0.000000 15 H 2.503455 4.172231 1.094044 1.755550 0.000000 16 C 3.501044 2.196443 1.555327 2.204142 2.196754 17 H 4.195058 2.523946 2.204173 2.351155 2.927746 18 H 4.174179 2.502737 2.196880 2.926401 2.333321 19 C 4.382936 2.865382 3.536153 3.516652 4.611048 20 O 4.068985 4.068464 3.520430 3.120278 4.591473 21 O 3.027548 5.530494 3.556044 2.965330 4.390783 22 O 5.531264 3.027690 4.430692 4.399571 5.454115 23 C 2.865474 4.382349 2.986490 2.635405 3.986095 16 17 18 19 20 16 C 0.000000 17 H 1.096174 0.000000 18 H 1.094041 1.755443 0.000000 19 C 2.986037 2.632789 3.984834 0.000000 20 O 3.518839 3.115682 4.589261 1.393004 0.000000 21 O 4.428103 4.393957 5.451801 3.428044 2.260469 22 O 3.556365 2.964476 4.389609 1.197606 2.260510 23 C 3.534053 3.511587 4.609246 2.301243 1.392967 21 22 23 21 O 0.000000 22 O 4.483287 0.000000 23 C 1.197635 3.428027 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 -2.335154 -0.670853 -0.684411 2 6 0 -1.116804 -1.297411 -0.037882 3 6 0 -1.118198 1.296680 -0.039472 4 6 0 -2.335719 0.668041 -0.685563 5 1 0 -3.136380 -1.280506 -1.093053 6 1 0 -3.137597 1.276197 -1.095160 7 6 0 0.124229 -0.770169 -0.827261 8 1 0 0.111111 -1.193499 -1.836384 9 6 0 0.123731 0.769576 -0.827750 10 1 0 0.110876 1.192122 -1.837220 11 1 0 -1.134075 2.388941 -0.065783 12 1 0 -1.131903 -2.389727 -0.062738 13 6 0 -1.040877 0.778203 1.424813 14 1 0 -0.145689 1.177644 1.915201 15 1 0 -1.900003 1.166181 1.980067 16 6 0 -1.038681 -0.777122 1.425610 17 1 0 -0.141235 -1.173507 1.914556 18 1 0 -1.895321 -1.167133 1.983270 19 6 0 1.448670 -1.150214 -0.183832 20 8 0 2.152420 0.000802 0.163095 21 8 0 1.888132 2.242288 0.038159 22 8 0 1.890448 -2.240998 0.038166 23 6 0 1.447505 1.151028 -0.183939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702485 0.9073535 0.6735647 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4179932748 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000337 0.000035 0.000604 Ang= -0.08 deg. 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(RB3LYP) = -612.755785359 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0091 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 0.000004162 -0.000010140 -0.000012363 2 6 -0.000001395 -0.000029370 -0.000028775 3 6 0.000031518 -0.000005752 -0.000052852 4 6 -0.000019417 0.000001804 0.000014723 5 1 -0.000005378 0.000005340 0.000000219 6 1 0.000002986 0.000007324 0.000001276 7 6 0.000027652 -0.000024729 -0.000001913 8 1 -0.000003621 0.000012607 -0.000004623 9 6 -0.000053036 0.000030371 0.000036095 10 1 0.000003217 -0.000006491 0.000002774 11 1 -0.000016568 -0.000000998 0.000016066 12 1 0.000008550 0.000001993 -0.000002332 13 6 -0.000020844 -0.000046497 -0.000017294 14 1 0.000031095 0.000029996 -0.000006520 15 1 0.000014739 0.000014268 0.000000452 16 6 0.000029684 0.000031165 0.000037167 17 1 -0.000013889 0.000002278 0.000007727 18 1 -0.000010856 -0.000001552 -0.000013191 19 6 -0.000032155 0.000016721 0.000031956 20 8 0.000003222 -0.000017872 -0.000017241 21 8 -0.000012458 -0.000014487 -0.000006651 22 8 0.000016916 -0.000014453 -0.000009029 23 6 0.000015873 0.000018475 0.000024331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053036 RMS 0.000020121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048710 RMS 0.000008879 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 DE= -7.03D-07 DEPred=-6.64D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.08D-02 DXMaxT set to 1.09D+00 ITU= 0 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00274 0.00520 0.00659 0.00923 0.01498 Eigenvalues --- 0.01913 0.02057 0.02283 0.02822 0.03222 Eigenvalues --- 0.03853 0.03943 0.04453 0.04582 0.04884 Eigenvalues --- 0.04940 0.05025 0.05096 0.05390 0.05563 Eigenvalues --- 0.05768 0.06228 0.07546 0.07802 0.07894 Eigenvalues --- 0.08257 0.08528 0.08936 0.09770 0.10817 Eigenvalues --- 0.12277 0.15913 0.16009 0.16279 0.19304 Eigenvalues --- 0.21757 0.24031 0.24173 0.24852 0.25376 Eigenvalues --- 0.25705 0.26082 0.27778 0.28216 0.28742 Eigenvalues --- 0.29194 0.30601 0.32934 0.35714 0.36022 Eigenvalues --- 0.36957 0.37210 0.37226 0.37229 0.37232 Eigenvalues --- 0.37233 0.37236 0.37250 0.37354 0.37690 Eigenvalues --- 0.49756 0.80681 0.92953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.51096731D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16019 -0.11723 -0.08397 0.03593 0.00508 Iteration 1 RMS(Cart)= 0.00057889 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86277 0.00002 -0.00003 0.00005 0.00003 2.86279 R2 2.53014 0.00002 0.00003 0.00000 0.00003 2.53017 R3 2.05331 0.00000 0.00001 -0.00001 0.00000 2.05331 R4 2.95261 -0.00002 -0.00001 0.00000 -0.00001 2.95260 R5 2.06491 0.00000 0.00001 -0.00001 0.00000 2.06491 R6 2.93888 0.00003 0.00002 0.00015 0.00017 2.93905 R7 2.86278 0.00000 -0.00001 0.00005 0.00004 2.86282 R8 2.95282 -0.00005 -0.00010 -0.00017 -0.00027 2.95255 R9 2.06489 0.00000 0.00001 0.00000 0.00001 2.06490 R10 2.93907 -0.00001 0.00004 -0.00005 -0.00001 2.93906 R11 2.05332 0.00000 0.00000 0.00000 0.00000 2.05331 R12 2.06811 0.00000 0.00001 -0.00001 -0.00001 2.06811 R13 2.90970 0.00001 0.00003 0.00006 0.00010 2.90980 R14 2.87374 -0.00001 -0.00007 -0.00004 -0.00011 2.87363 R15 2.06814 -0.00001 0.00000 -0.00001 -0.00001 2.06813 R16 2.87361 0.00000 0.00009 0.00000 0.00009 2.87370 R17 2.07129 0.00004 0.00010 0.00002 0.00012 2.07141 R18 2.06744 -0.00001 0.00001 -0.00002 -0.00001 2.06743 R19 2.93914 -0.00001 -0.00002 -0.00006 -0.00007 2.93907 R20 2.07147 -0.00001 0.00001 -0.00006 -0.00004 2.07143 R21 2.06744 0.00000 0.00001 -0.00002 0.00000 2.06744 R22 2.63240 -0.00001 0.00000 -0.00001 -0.00001 2.63239 R23 2.26315 0.00002 0.00001 0.00004 0.00005 2.26319 R24 2.63233 0.00001 0.00001 0.00004 0.00004 2.63237 R25 2.26320 -0.00002 0.00000 -0.00002 -0.00002 2.26319 A1 1.99797 0.00000 -0.00004 -0.00001 -0.00004 1.99793 A2 2.11939 0.00001 0.00005 0.00004 0.00009 2.11947 A3 2.16572 -0.00001 -0.00001 -0.00004 -0.00005 2.16567 A4 1.85836 0.00000 0.00005 -0.00006 -0.00002 1.85834 A5 1.97428 0.00000 0.00009 0.00004 0.00013 1.97441 A6 1.87931 0.00000 -0.00004 -0.00019 -0.00022 1.87909 A7 1.91432 0.00000 -0.00007 0.00004 -0.00003 1.91429 A8 1.89931 -0.00002 0.00001 0.00014 0.00015 1.89946 A9 1.93535 0.00001 -0.00003 0.00003 0.00000 1.93535 A10 1.85838 0.00001 0.00005 0.00000 0.00006 1.85844 A11 1.97453 -0.00001 -0.00013 -0.00005 -0.00018 1.97435 A12 1.87879 0.00001 0.00009 0.00009 0.00018 1.87897 A13 1.91410 0.00001 0.00016 0.00009 0.00026 1.91436 A14 1.89968 -0.00002 -0.00013 -0.00010 -0.00022 1.89946 A15 1.93545 0.00000 -0.00006 -0.00004 -0.00010 1.93535 A16 1.99793 0.00000 0.00002 0.00003 0.00005 1.99798 A17 2.16559 0.00001 0.00004 0.00002 0.00006 2.16565 A18 2.11955 -0.00001 -0.00006 -0.00005 -0.00011 2.11944 A19 1.90266 0.00001 -0.00003 0.00002 -0.00001 1.90265 A20 1.91489 -0.00001 0.00004 0.00001 0.00005 1.91494 A21 1.97542 -0.00001 -0.00016 0.00016 -0.00001 1.97541 A22 1.96765 -0.00001 -0.00005 -0.00013 -0.00018 1.96747 A23 1.87959 0.00000 0.00013 -0.00006 0.00007 1.87966 A24 1.82382 0.00001 0.00007 0.00000 0.00007 1.82389 A25 1.91498 0.00001 -0.00005 0.00003 -0.00002 1.91496 A26 1.90260 0.00000 0.00018 0.00000 0.00018 1.90278 A27 1.97545 -0.00001 0.00004 0.00009 0.00012 1.97557 A28 1.96751 -0.00001 -0.00007 -0.00003 -0.00010 1.96741 A29 1.82392 -0.00001 -0.00007 0.00000 -0.00008 1.82385 A30 1.87957 0.00001 -0.00004 -0.00008 -0.00012 1.87945 A31 1.91807 -0.00001 -0.00013 -0.00008 -0.00022 1.91786 A32 1.89713 -0.00001 0.00014 0.00004 0.00018 1.89730 A33 1.91125 0.00001 0.00002 0.00002 0.00004 1.91129 A34 1.85985 0.00000 -0.00009 -0.00007 -0.00016 1.85969 A35 1.94233 0.00001 0.00000 0.00004 0.00004 1.94237 A36 1.93422 0.00000 0.00007 0.00005 0.00011 1.93433 A37 1.91134 -0.00001 -0.00003 0.00003 -0.00001 1.91133 A38 1.91761 0.00000 0.00006 0.00011 0.00017 1.91778 A39 1.89766 0.00000 -0.00013 -0.00012 -0.00025 1.89741 A40 1.94227 0.00000 0.00005 0.00000 0.00005 1.94232 A41 1.93440 0.00000 -0.00001 -0.00003 -0.00004 1.93436 A42 1.85958 0.00000 0.00005 0.00001 0.00007 1.85964 A43 1.91652 0.00000 -0.00003 0.00001 -0.00002 1.91650 A44 2.24891 0.00000 0.00002 -0.00001 0.00001 2.24892 A45 2.11771 0.00000 0.00001 0.00000 0.00001 2.11772 A46 1.94399 0.00000 0.00003 0.00001 0.00004 1.94403 A47 1.91652 0.00000 -0.00001 -0.00002 -0.00002 1.91650 A48 2.24896 -0.00001 0.00000 -0.00003 -0.00003 2.24893 A49 2.11766 0.00001 0.00000 0.00005 0.00005 2.11771 D1 -1.02233 0.00001 0.00007 -0.00027 -0.00020 -1.02253 D2 -3.12617 0.00000 0.00007 -0.00030 -0.00023 -3.12640 D3 1.01230 -0.00001 0.00008 -0.00023 -0.00015 1.01215 D4 2.13440 0.00001 0.00017 -0.00001 0.00015 2.13456 D5 0.03056 0.00000 0.00017 -0.00004 0.00013 0.03069 D6 -2.11415 -0.00001 0.00018 0.00003 0.00020 -2.11395 D7 -0.00051 0.00001 0.00000 0.00048 0.00048 -0.00003 D8 -3.12583 0.00000 -0.00012 0.00024 0.00012 -3.12572 D9 3.12548 0.00000 -0.00010 0.00022 0.00012 3.12560 D10 0.00016 0.00000 -0.00022 -0.00003 -0.00025 -0.00009 D11 -1.19163 0.00000 0.00001 -0.00005 -0.00004 -1.19167 D12 0.97086 -0.00001 -0.00005 -0.00019 -0.00024 0.97063 D13 3.00032 0.00000 -0.00003 -0.00009 -0.00012 3.00020 D14 0.95036 0.00001 0.00011 -0.00002 0.00010 0.95046 D15 3.11286 0.00000 0.00005 -0.00015 -0.00011 3.11275 D16 -1.14088 0.00000 0.00007 -0.00005 0.00001 -1.14086 D17 3.07033 0.00000 0.00003 0.00013 0.00016 3.07049 D18 -1.05036 0.00000 -0.00003 -0.00001 -0.00004 -1.05040 D19 0.97909 0.00000 -0.00001 0.00009 0.00008 0.97917 D20 -0.95823 0.00000 -0.00029 -0.00064 -0.00093 -0.95915 D21 -3.09656 0.00000 -0.00037 -0.00073 -0.00110 -3.09765 D22 1.15771 0.00000 -0.00039 -0.00074 -0.00113 1.15658 D23 1.04945 0.00000 -0.00025 -0.00074 -0.00099 1.04846 D24 -1.08888 0.00000 -0.00033 -0.00083 -0.00116 -1.09004 D25 -3.11780 0.00000 -0.00035 -0.00084 -0.00119 -3.11899 D26 -3.12665 -0.00001 -0.00036 -0.00058 -0.00094 -3.12759 D27 1.01820 0.00000 -0.00044 -0.00067 -0.00111 1.01709 D28 -1.01072 -0.00001 -0.00046 -0.00068 -0.00114 -1.01186 D29 1.02275 -0.00001 0.00001 -0.00029 -0.00027 1.02248 D30 -2.13463 -0.00001 0.00013 -0.00004 0.00009 -2.13455 D31 3.12649 0.00000 0.00018 -0.00020 -0.00002 3.12647 D32 -0.03090 0.00001 0.00029 0.00004 0.00034 -0.03056 D33 -1.01207 0.00000 0.00009 -0.00022 -0.00013 -1.01220 D34 2.11373 0.00000 0.00020 0.00002 0.00022 2.11395 D35 -0.97002 0.00000 -0.00001 -0.00017 -0.00018 -0.97020 D36 1.19232 0.00000 -0.00001 -0.00019 -0.00020 1.19212 D37 -2.99967 0.00001 0.00009 -0.00024 -0.00015 -2.99982 D38 -3.11220 0.00000 0.00002 -0.00017 -0.00015 -3.11235 D39 -0.94986 0.00000 0.00001 -0.00019 -0.00017 -0.95003 D40 1.14133 0.00000 0.00011 -0.00024 -0.00012 1.14121 D41 1.05080 0.00001 0.00006 -0.00011 -0.00005 1.05075 D42 -3.07004 0.00001 0.00006 -0.00013 -0.00007 -3.07011 D43 -0.97885 0.00001 0.00016 -0.00018 -0.00002 -0.97888 D44 3.09908 0.00001 -0.00037 -0.00063 -0.00099 3.09809 D45 -1.15489 0.00000 -0.00047 -0.00073 -0.00120 -1.15610 D46 0.96044 0.00000 -0.00029 -0.00064 -0.00093 0.95951 D47 1.09146 0.00000 -0.00041 -0.00063 -0.00104 1.09041 D48 3.12066 -0.00001 -0.00052 -0.00073 -0.00125 3.11941 D49 -1.04719 -0.00001 -0.00034 -0.00064 -0.00098 -1.04817 D50 -1.01565 0.00000 -0.00050 -0.00066 -0.00116 -1.01681 D51 1.01356 -0.00001 -0.00061 -0.00076 -0.00137 1.01219 D52 3.12889 -0.00001 -0.00043 -0.00067 -0.00109 3.12779 D53 -0.00064 0.00000 0.00005 0.00032 0.00037 -0.00027 D54 -2.12456 0.00000 -0.00010 0.00033 0.00022 -2.12434 D55 2.12253 0.00000 0.00002 0.00044 0.00046 2.12299 D56 2.12338 0.00000 0.00000 0.00027 0.00027 2.12365 D57 -0.00053 0.00000 -0.00015 0.00027 0.00012 -0.00041 D58 -2.03663 0.00000 -0.00003 0.00039 0.00036 -2.03627 D59 -2.12368 0.00001 0.00017 0.00014 0.00031 -2.12337 D60 2.03559 0.00000 0.00002 0.00014 0.00016 2.03575 D61 -0.00051 0.00000 0.00015 0.00025 0.00040 -0.00010 D62 -2.07903 0.00000 -0.00013 -0.00040 -0.00052 -2.07955 D63 1.05199 0.00001 -0.00023 -0.00011 -0.00035 1.05164 D64 2.09977 -0.00001 -0.00008 -0.00048 -0.00056 2.09921 D65 -1.05240 0.00000 -0.00018 -0.00020 -0.00038 -1.05278 D66 0.00361 -0.00001 -0.00012 -0.00030 -0.00042 0.00318 D67 3.13463 0.00000 -0.00023 -0.00002 -0.00025 3.13438 D68 2.08009 0.00001 -0.00022 -0.00005 -0.00027 2.07981 D69 -1.05110 0.00000 0.00021 -0.00059 -0.00038 -1.05148 D70 -0.00273 0.00000 -0.00014 -0.00013 -0.00027 -0.00300 D71 -3.13392 -0.00001 0.00029 -0.00067 -0.00038 -3.13430 D72 -2.09878 0.00001 0.00000 -0.00006 -0.00006 -2.09884 D73 1.05321 0.00000 0.00044 -0.00060 -0.00016 1.05305 D74 -0.00155 0.00001 0.00036 0.00094 0.00130 -0.00026 D75 2.12201 0.00001 0.00045 0.00109 0.00154 2.12355 D76 -2.09514 0.00001 0.00054 0.00109 0.00163 -2.09351 D77 -2.12568 0.00001 0.00051 0.00100 0.00151 -2.12417 D78 -0.00212 0.00001 0.00060 0.00116 0.00176 -0.00037 D79 2.06392 0.00001 0.00070 0.00115 0.00185 2.06576 D80 2.09120 0.00000 0.00059 0.00103 0.00161 2.09281 D81 -2.06842 0.00000 0.00067 0.00118 0.00186 -2.06656 D82 -0.00239 0.00001 0.00077 0.00118 0.00195 -0.00044 D83 -0.00562 0.00001 0.00004 0.00023 0.00027 -0.00535 D84 -3.13757 0.00000 0.00014 -0.00002 0.00011 -3.13746 D85 0.00527 0.00000 0.00007 -0.00006 0.00001 0.00528 D86 3.13738 0.00000 -0.00033 0.00043 0.00010 3.13748 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003074 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.109017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634026 0.862373 -1.030592 2 6 0 0.834095 0.565224 -0.804057 3 6 0 0.238724 3.090061 -0.820446 4 6 0 -0.941303 2.165519 -1.039070 5 1 0 -1.360643 0.064582 -1.157801 6 1 0 -1.947407 2.553019 -1.174071 7 6 0 1.613791 1.283277 -1.951978 8 1 0 1.385659 0.789037 -2.901391 9 6 0 1.260564 2.781983 -1.961539 10 1 0 0.838827 3.110852 -2.916373 11 1 0 -0.034282 4.147783 -0.846523 12 1 0 1.062569 -0.503257 -0.816347 13 6 0 0.883465 2.717291 0.544935 14 1 0 1.770772 3.336694 0.719744 15 1 0 0.175059 2.954990 1.344045 16 6 0 1.240614 1.203596 0.554663 17 1 0 2.310782 1.048369 0.734088 18 1 0 0.711226 0.684122 1.358913 19 6 0 3.122356 1.248815 -1.763690 20 8 0 3.615841 2.547919 -1.667542 21 8 0 2.820132 4.663218 -1.715426 22 8 0 3.848547 0.299491 -1.687872 23 6 0 2.594474 3.488699 -1.777822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514924 0.000000 3 C 2.401759 2.594135 0.000000 4 C 1.338910 2.401710 1.514939 0.000000 5 H 1.086566 2.278739 3.438795 2.145666 0.000000 6 H 2.145656 3.438749 2.278736 1.086567 2.556732 7 C 2.465521 1.562449 2.536856 2.853114 3.311071 8 H 2.753978 2.180166 3.307643 3.282940 3.332734 9 C 2.853250 2.536860 1.562421 2.465603 3.860180 10 H 3.283462 3.307888 2.180244 2.754412 4.148494 11 H 3.344770 3.686544 1.092697 2.188408 4.304492 12 H 2.188442 1.092704 3.686552 3.344768 2.512168 13 C 2.868062 2.540395 1.555285 2.478568 3.869392 14 H 3.868978 3.298542 2.186363 3.438084 4.902821 15 H 3.266889 3.280191 2.169636 2.747502 4.119718 16 C 2.478657 1.555281 2.540366 2.868108 3.316086 17 H 3.438107 2.186303 3.298258 3.868872 4.245756 18 H 2.747946 2.169717 3.280458 3.267371 3.318180 19 C 3.846710 2.573778 3.548976 4.228327 4.676194 20 O 4.616074 3.523464 3.523692 4.616142 5.584998 21 O 5.181373 4.644189 3.152693 4.565561 6.239974 22 O 4.565338 3.152565 4.644409 5.181281 5.241357 23 C 4.228374 3.548783 2.573914 3.846853 5.268012 6 7 8 9 10 6 H 0.000000 7 C 3.859989 0.000000 8 H 4.147843 1.094396 0.000000 9 C 3.311135 1.539799 2.206990 0.000000 10 H 3.333151 2.206957 2.385388 1.094407 0.000000 11 H 2.512092 3.484762 4.185677 2.187532 2.474232 12 H 4.304503 2.187511 2.474230 3.484748 4.185923 13 C 3.315992 2.970579 3.980895 2.535507 3.483897 14 H 4.245649 3.373316 4.444264 2.785191 3.760435 15 H 3.317733 3.965897 4.917380 3.483552 4.314631 16 C 3.869489 2.535519 3.483849 2.970349 3.980848 17 H 4.902776 2.784946 3.760294 3.372651 4.443687 18 H 4.120329 3.483620 4.314632 3.965878 4.917659 19 C 5.267931 1.520661 2.126471 2.419921 3.163916 20 O 5.585094 2.385043 3.096735 2.385068 3.096495 21 O 5.241702 3.596556 4.298082 2.455986 2.788850 22 O 6.239829 2.455957 2.788925 3.596570 4.297835 23 C 4.676398 2.419908 3.164145 1.520695 2.126349 11 12 13 14 15 11 H 0.000000 12 H 4.778719 0.000000 13 C 2.196525 3.501013 0.000000 14 H 2.523743 4.195992 1.096144 0.000000 15 H 2.503032 4.173061 1.094037 1.755490 0.000000 16 C 3.500988 2.196524 1.555288 2.204183 2.196796 17 H 4.195715 2.523772 2.204158 2.351223 2.927211 18 H 4.173329 2.503011 2.196816 2.926997 2.333353 19 C 4.382873 2.865299 3.535365 3.514749 4.610380 20 O 4.069034 4.068588 3.519889 3.118586 4.590680 21 O 3.027928 5.530807 3.556198 2.964941 4.390309 22 O 5.531147 3.027480 4.429774 4.397541 5.453321 23 C 2.865671 4.382565 2.986272 2.634279 3.985532 16 17 18 19 20 16 C 0.000000 17 H 1.096151 0.000000 18 H 1.094040 1.755466 0.000000 19 C 2.986261 2.633956 3.985357 0.000000 20 O 3.519531 3.117636 4.590202 1.392998 0.000000 21 O 4.429126 4.396213 5.452728 3.428092 2.260516 22 O 3.556358 2.965035 4.390174 1.197630 2.260530 23 C 3.534843 3.513600 4.609922 2.301291 1.392990 21 22 23 21 O 0.000000 22 O 4.483359 0.000000 23 C 1.197627 3.428096 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 -2.335352 -0.669843 -0.684879 2 6 0 -1.117321 -1.297127 -0.038421 3 6 0 -1.117665 1.297008 -0.038981 4 6 0 -2.335513 0.669067 -0.685183 5 1 0 -3.136835 -1.278951 -1.093830 6 1 0 -3.137115 1.277781 -1.094486 7 6 0 0.124011 -0.769954 -0.827365 8 1 0 0.110919 -1.192856 -1.836664 9 6 0 0.123916 0.769844 -0.827484 10 1 0 0.111187 1.192532 -1.836889 11 1 0 -1.133427 2.389288 -0.064733 12 1 0 -1.132686 -2.389431 -0.063681 13 6 0 -1.040022 0.777923 1.425066 14 1 0 -0.143932 1.176258 1.914847 15 1 0 -1.898142 1.166814 1.981223 16 6 0 -1.039588 -0.777365 1.425376 17 1 0 -0.143078 -1.174965 1.914998 18 1 0 -1.897242 -1.166539 1.982059 19 6 0 1.448165 -1.150596 -0.183829 20 8 0 2.152449 0.000108 0.163024 21 8 0 1.889156 2.241760 0.038112 22 8 0 1.889467 -2.241599 0.038170 23 6 0 1.448000 1.150695 -0.183849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702276 0.9073484 0.6735528 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 832.4145404303 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\reaction\product exo 3_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000003 0.000191 Ang= -0.03 deg. 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(RB3LYP) = -612.755785476 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0091 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 -0.000003363 0.000009823 0.000010852 2 6 -0.000002183 -0.000002349 -0.000013348 3 6 -0.000005616 -0.000001352 -0.000003012 4 6 -0.000000165 -0.000006125 -0.000008101 5 1 -0.000000980 0.000000694 -0.000000811 6 1 -0.000001093 -0.000000471 0.000003327 7 6 -0.000007299 -0.000012994 0.000014952 8 1 0.000005238 0.000000898 -0.000004052 9 6 0.000004571 0.000007332 -0.000012255 10 1 -0.000009284 -0.000003052 0.000003223 11 1 0.000002059 0.000001592 -0.000000174 12 1 -0.000003100 0.000002581 0.000000876 13 6 0.000001650 -0.000005957 -0.000000126 14 1 0.000004924 0.000001387 -0.000005025 15 1 0.000001629 0.000002797 -0.000000017 16 6 0.000013045 0.000006594 0.000003912 17 1 0.000001716 0.000000185 -0.000002248 18 1 -0.000001916 -0.000001926 -0.000006518 19 6 0.000005050 0.000002428 0.000011049 20 8 0.000009761 -0.000001722 -0.000007754 21 8 -0.000000376 -0.000012150 -0.000001782 22 8 -0.000007802 0.000017363 -0.000003678 23 6 -0.000006463 -0.000005577 0.000020708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020708 RMS 0.000006753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018554 RMS 0.000004017 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 7 9 10 11 12 13 14 15 DE= -1.17D-07 DEPred=-1.11D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.18D-03 DXMaxT set to 1.09D+00 ITU= 0 0 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00245 0.00540 0.00658 0.00924 0.01510 Eigenvalues --- 0.01952 0.02046 0.02291 0.02843 0.03250 Eigenvalues --- 0.03790 0.03930 0.04461 0.04613 0.04888 Eigenvalues --- 0.04921 0.05006 0.05110 0.05433 0.05584 Eigenvalues --- 0.05847 0.06127 0.07549 0.07798 0.07920 Eigenvalues --- 0.08300 0.08543 0.08929 0.09825 0.10814 Eigenvalues --- 0.12255 0.15926 0.16005 0.16237 0.19308 Eigenvalues --- 0.21425 0.23780 0.24229 0.24859 0.25364 Eigenvalues --- 0.25732 0.26228 0.27956 0.27987 0.28702 Eigenvalues --- 0.29155 0.30491 0.32990 0.35638 0.36161 Eigenvalues --- 0.36927 0.37209 0.37218 0.37229 0.37232 Eigenvalues --- 0.37238 0.37244 0.37258 0.37312 0.37552 Eigenvalues --- 0.49855 0.80826 0.93355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.57418285D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98456 0.06196 -0.05415 -0.00204 0.00967 Iteration 1 RMS(Cart)= 0.00014341 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86279 0.00001 -0.00001 0.00001 0.00000 2.86279 R2 2.53017 0.00000 0.00000 -0.00001 -0.00001 2.53016 R3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R4 2.95260 -0.00001 0.00001 -0.00003 -0.00002 2.95258 R5 2.06491 0.00000 0.00000 -0.00001 -0.00001 2.06490 R6 2.93905 0.00000 0.00000 0.00001 0.00001 2.93906 R7 2.86282 0.00000 -0.00001 0.00000 -0.00001 2.86281 R8 2.95255 -0.00001 -0.00004 0.00001 -0.00003 2.95252 R9 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R10 2.93906 0.00000 0.00001 0.00002 0.00003 2.93909 R11 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 R12 2.06811 0.00000 0.00000 0.00000 0.00000 2.06811 R13 2.90980 -0.00001 0.00000 0.00002 0.00002 2.90982 R14 2.87363 0.00000 -0.00002 0.00003 0.00001 2.87364 R15 2.06813 0.00000 0.00000 -0.00001 0.00000 2.06813 R16 2.87370 0.00000 0.00001 0.00001 0.00001 2.87371 R17 2.07141 0.00000 0.00003 -0.00002 0.00000 2.07141 R18 2.06743 0.00000 0.00000 0.00000 0.00000 2.06743 R19 2.93907 0.00000 0.00000 -0.00001 -0.00001 2.93906 R20 2.07143 0.00000 0.00000 0.00000 0.00000 2.07142 R21 2.06744 0.00000 0.00000 -0.00001 -0.00001 2.06743 R22 2.63239 -0.00001 0.00000 -0.00003 -0.00002 2.63236 R23 2.26319 -0.00002 0.00000 -0.00001 -0.00002 2.26318 R24 2.63237 0.00000 -0.00001 -0.00001 -0.00001 2.63235 R25 2.26319 -0.00001 0.00000 -0.00001 -0.00001 2.26318 A1 1.99793 0.00000 -0.00001 0.00002 0.00001 1.99794 A2 2.11947 0.00000 0.00001 0.00000 0.00001 2.11948 A3 2.16567 0.00000 0.00000 -0.00002 -0.00002 2.16565 A4 1.85834 0.00000 0.00001 0.00008 0.00009 1.85843 A5 1.97441 0.00000 0.00001 0.00000 0.00001 1.97442 A6 1.87909 0.00000 0.00000 -0.00001 -0.00001 1.87908 A7 1.91429 0.00000 -0.00001 0.00001 0.00000 1.91429 A8 1.89946 -0.00001 -0.00001 -0.00007 -0.00008 1.89937 A9 1.93535 0.00000 0.00000 0.00000 -0.00001 1.93534 A10 1.85844 0.00000 0.00002 0.00001 0.00003 1.85847 A11 1.97435 0.00000 -0.00001 0.00002 0.00000 1.97436 A12 1.87897 0.00000 0.00003 0.00002 0.00005 1.87902 A13 1.91436 0.00000 0.00002 -0.00001 0.00001 1.91437 A14 1.89946 -0.00001 -0.00005 -0.00003 -0.00008 1.89939 A15 1.93535 0.00000 -0.00001 -0.00001 -0.00002 1.93533 A16 1.99798 0.00000 0.00000 -0.00002 -0.00001 1.99796 A17 2.16565 0.00000 0.00001 0.00000 0.00001 2.16567 A18 2.11944 0.00000 -0.00001 0.00001 0.00000 2.11944 A19 1.90265 0.00000 0.00000 0.00005 0.00005 1.90270 A20 1.91494 0.00000 0.00000 0.00002 0.00001 1.91495 A21 1.97541 0.00000 -0.00004 0.00002 -0.00003 1.97539 A22 1.96747 0.00000 0.00000 -0.00001 -0.00001 1.96746 A23 1.87966 0.00000 0.00003 -0.00004 -0.00001 1.87965 A24 1.82389 0.00000 0.00001 -0.00004 -0.00002 1.82387 A25 1.91496 0.00000 0.00000 -0.00002 -0.00002 1.91494 A26 1.90278 0.00000 0.00005 -0.00003 0.00002 1.90280 A27 1.97557 -0.00001 -0.00004 -0.00005 -0.00009 1.97548 A28 1.96741 0.00000 -0.00002 0.00003 0.00002 1.96743 A29 1.82385 0.00000 -0.00001 -0.00001 -0.00002 1.82383 A30 1.87945 0.00001 0.00001 0.00007 0.00009 1.87954 A31 1.91786 0.00000 -0.00004 -0.00002 -0.00006 1.91779 A32 1.89730 0.00000 0.00003 0.00000 0.00004 1.89734 A33 1.91129 0.00000 0.00000 0.00002 0.00002 1.91131 A34 1.85969 0.00000 -0.00001 0.00000 -0.00001 1.85968 A35 1.94237 0.00000 0.00001 -0.00003 -0.00002 1.94234 A36 1.93433 0.00000 0.00001 0.00003 0.00004 1.93437 A37 1.91133 0.00000 -0.00001 -0.00002 -0.00002 1.91131 A38 1.91778 0.00000 0.00000 0.00001 0.00001 1.91778 A39 1.89741 0.00000 -0.00001 -0.00005 -0.00006 1.89735 A40 1.94232 0.00000 0.00000 0.00002 0.00002 1.94235 A41 1.93436 0.00000 0.00001 0.00001 0.00002 1.93437 A42 1.85964 0.00000 0.00001 0.00003 0.00004 1.85968 A43 1.91650 0.00001 -0.00001 0.00005 0.00004 1.91654 A44 2.24892 0.00000 0.00001 -0.00002 -0.00001 2.24892 A45 2.11772 -0.00001 0.00000 -0.00004 -0.00003 2.11769 A46 1.94403 -0.00001 0.00001 -0.00005 -0.00003 1.94400 A47 1.91650 0.00001 0.00000 0.00004 0.00004 1.91654 A48 2.24893 0.00000 -0.00001 0.00000 -0.00001 2.24891 A49 2.11771 -0.00001 0.00001 -0.00004 -0.00002 2.11769 D1 -1.02253 0.00001 0.00005 0.00004 0.00009 -1.02244 D2 -3.12640 0.00000 0.00005 -0.00002 0.00002 -3.12638 D3 1.01215 0.00000 0.00005 -0.00001 0.00004 1.01219 D4 2.13456 0.00000 0.00003 0.00005 0.00008 2.13464 D5 0.03069 0.00000 0.00002 -0.00001 0.00001 0.03070 D6 -2.11395 0.00000 0.00002 0.00000 0.00003 -2.11392 D7 -0.00003 0.00000 -0.00006 0.00005 -0.00002 -0.00005 D8 -3.12572 0.00000 -0.00003 0.00005 0.00002 -3.12569 D9 3.12560 0.00000 -0.00004 0.00003 -0.00001 3.12559 D10 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D11 -1.19167 0.00000 0.00003 -0.00023 -0.00020 -1.19187 D12 0.97063 -0.00001 0.00003 -0.00020 -0.00017 0.97045 D13 3.00020 -0.00001 0.00002 -0.00023 -0.00021 2.99999 D14 0.95046 0.00000 0.00004 -0.00018 -0.00014 0.95032 D15 3.11275 0.00000 0.00004 -0.00015 -0.00011 3.11264 D16 -1.14086 0.00000 0.00003 -0.00018 -0.00015 -1.14101 D17 3.07049 0.00000 0.00003 -0.00023 -0.00020 3.07029 D18 -1.05040 -0.00001 0.00003 -0.00020 -0.00017 -1.05057 D19 0.97917 -0.00001 0.00002 -0.00022 -0.00020 0.97897 D20 -0.95915 0.00000 -0.00002 -0.00007 -0.00009 -0.95925 D21 -3.09765 0.00000 -0.00002 -0.00009 -0.00011 -3.09776 D22 1.15658 0.00000 -0.00002 -0.00010 -0.00013 1.15645 D23 1.04846 0.00000 -0.00001 -0.00002 -0.00003 1.04843 D24 -1.09004 0.00000 -0.00001 -0.00004 -0.00005 -1.09009 D25 -3.11899 0.00000 -0.00001 -0.00005 -0.00007 -3.11906 D26 -3.12759 0.00000 -0.00002 -0.00006 -0.00009 -3.12768 D27 1.01709 0.00000 -0.00002 -0.00008 -0.00010 1.01699 D28 -1.01186 0.00000 -0.00003 -0.00009 -0.00012 -1.01198 D29 1.02248 0.00000 0.00003 -0.00002 0.00001 1.02249 D30 -2.13455 -0.00001 -0.00001 -0.00002 -0.00003 -2.13458 D31 3.12647 0.00000 0.00007 -0.00002 0.00005 3.12651 D32 -0.03056 0.00000 0.00003 -0.00002 0.00001 -0.03056 D33 -1.01220 0.00000 0.00006 0.00000 0.00006 -1.01214 D34 2.11395 0.00000 0.00002 -0.00001 0.00002 2.11397 D35 -0.97020 0.00000 0.00005 -0.00015 -0.00010 -0.97030 D36 1.19212 0.00000 0.00006 -0.00014 -0.00008 1.19205 D37 -2.99982 0.00000 0.00009 -0.00010 -0.00001 -2.99983 D38 -3.11235 0.00000 0.00004 -0.00017 -0.00013 -3.11248 D39 -0.95003 0.00000 0.00005 -0.00016 -0.00011 -0.95014 D40 1.14121 0.00000 0.00007 -0.00011 -0.00004 1.14117 D41 1.05075 0.00000 0.00007 -0.00013 -0.00006 1.05069 D42 -3.07011 0.00000 0.00008 -0.00012 -0.00004 -3.07016 D43 -0.97888 0.00001 0.00011 -0.00008 0.00003 -0.97885 D44 3.09809 0.00000 -0.00005 -0.00012 -0.00017 3.09792 D45 -1.15610 0.00000 -0.00006 -0.00014 -0.00020 -1.15630 D46 0.95951 0.00000 -0.00003 -0.00009 -0.00012 0.95939 D47 1.09041 0.00000 -0.00007 -0.00013 -0.00020 1.09022 D48 3.11941 0.00000 -0.00008 -0.00014 -0.00022 3.11919 D49 -1.04817 0.00000 -0.00005 -0.00009 -0.00014 -1.04831 D50 -1.01681 0.00000 -0.00006 -0.00009 -0.00015 -1.01696 D51 1.01219 0.00000 -0.00007 -0.00010 -0.00018 1.01201 D52 3.12779 0.00000 -0.00004 -0.00005 -0.00009 3.12770 D53 -0.00027 0.00000 -0.00006 0.00023 0.00017 -0.00011 D54 -2.12434 0.00000 -0.00012 0.00026 0.00014 -2.12419 D55 2.12299 0.00000 -0.00012 0.00016 0.00004 2.12303 D56 2.12365 0.00000 -0.00006 0.00030 0.00024 2.12389 D57 -0.00041 0.00000 -0.00011 0.00033 0.00021 -0.00020 D58 -2.03627 0.00000 -0.00012 0.00023 0.00011 -2.03616 D59 -2.12337 0.00000 -0.00002 0.00022 0.00020 -2.12317 D60 2.03575 0.00000 -0.00007 0.00025 0.00018 2.03593 D61 -0.00010 0.00000 -0.00008 0.00015 0.00008 -0.00003 D62 -2.07955 0.00000 0.00002 -0.00018 -0.00016 -2.07971 D63 1.05164 0.00000 0.00007 -0.00013 -0.00005 1.05159 D64 2.09921 0.00000 0.00003 -0.00023 -0.00020 2.09901 D65 -1.05278 0.00000 0.00007 -0.00017 -0.00010 -1.05288 D66 0.00318 0.00000 0.00001 -0.00018 -0.00017 0.00301 D67 3.13438 0.00000 0.00005 -0.00012 -0.00007 3.13431 D68 2.07981 0.00000 0.00010 -0.00014 -0.00004 2.07977 D69 -1.05148 0.00000 0.00012 -0.00018 -0.00006 -1.05154 D70 -0.00300 0.00000 0.00012 -0.00008 0.00004 -0.00297 D71 -3.13430 0.00000 0.00015 -0.00012 0.00003 -3.13427 D72 -2.09884 0.00000 0.00014 -0.00015 -0.00001 -2.09885 D73 1.05305 0.00000 0.00017 -0.00019 -0.00003 1.05303 D74 -0.00026 0.00000 0.00002 0.00012 0.00014 -0.00012 D75 2.12355 0.00000 0.00002 0.00013 0.00015 2.12369 D76 -2.09351 0.00000 0.00003 0.00019 0.00022 -2.09329 D77 -2.12417 0.00000 0.00006 0.00016 0.00022 -2.12395 D78 -0.00037 0.00000 0.00006 0.00017 0.00023 -0.00014 D79 2.06576 0.00000 0.00008 0.00023 0.00031 2.06607 D80 2.09281 0.00000 0.00007 0.00015 0.00022 2.09304 D81 -2.06656 0.00000 0.00007 0.00017 0.00023 -2.06633 D82 -0.00044 0.00000 0.00008 0.00023 0.00031 -0.00013 D83 -0.00535 0.00000 0.00007 0.00013 0.00021 -0.00514 D84 -3.13746 0.00000 0.00003 0.00008 0.00011 -3.13735 D85 0.00528 0.00000 -0.00012 -0.00003 -0.00015 0.00512 D86 3.13748 0.00000 -0.00015 0.00001 -0.00014 3.13734 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-1.243639D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5553 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5624 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5553 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5398 -DE/DX = 0.0 ! ! R14 R(7,19) 1.5207 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,23) 1.5207 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0961 -DE/DX = 0.0 ! ! R18 R(13,15) 1.094 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5553 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0962 -DE/DX = 0.0 ! ! R21 R(16,18) 1.094 -DE/DX = 0.0 ! ! R22 R(19,20) 1.393 -DE/DX = 0.0 ! ! R23 R(19,22) 1.1976 -DE/DX = 0.0 ! ! R24 R(20,23) 1.393 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4729 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4367 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0839 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.4751 -DE/DX = 0.0 ! ! A5 A(1,2,12) 113.1256 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.6638 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.6806 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8308 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8872 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.4809 -DE/DX = 0.0 ! ! A11 A(4,3,11) 113.1221 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.6572 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.6846 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8312 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8874 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4756 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0829 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4351 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.0136 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.718 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1829 -DE/DX = 0.0 ! ! A22 A(8,7,9) 112.7277 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.6967 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.5012 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.7192 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.021 -DE/DX = 0.0 ! ! A27 A(3,9,23) 113.1918 -DE/DX = 0.0 ! ! A28 A(7,9,10) 112.7243 -DE/DX = 0.0 ! ! A29 A(7,9,23) 104.4987 -DE/DX = 0.0 ! ! A30 A(10,9,23) 107.6845 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.8851 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.7075 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.5091 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.5524 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.2894 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8291 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.5112 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.8804 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.7139 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.287 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8305 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.5496 -DE/DX = 0.0 ! ! A43 A(7,19,20) 109.8071 -DE/DX = 0.0 ! ! A44 A(7,19,22) 128.8538 -DE/DX = 0.0 ! ! A45 A(20,19,22) 121.3364 -DE/DX = 0.0 ! ! A46 A(19,20,23) 111.3848 -DE/DX = 0.0 ! ! A47 A(9,23,20) 109.8073 -DE/DX = 0.0 ! ! A48 A(9,23,21) 128.854 -DE/DX = 0.0 ! ! A49 A(20,23,21) 121.3361 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.5866 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.1295 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.992 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.3012 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.7583 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.1202 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.0905 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.0838 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0051 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -68.2775 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.6129 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) 171.8987 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 54.4572 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.3476 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) -65.3665 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 175.9262 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.1834 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) 56.1024 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.9554 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -177.4825 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.2669 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.0725 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -62.4545 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.7051 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -179.1978 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 58.2752 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.9755 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.5838 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.3007 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.1333 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.7512 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.995 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.1206 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.5882 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 68.3036 -DE/DX = 0.0 ! ! D37 D(4,3,9,23) -171.8772 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.3246 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -54.4328 -DE/DX = 0.0 ! ! D40 D(11,3,9,23) 65.3864 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.2035 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -175.9046 -DE/DX = 0.0 ! ! D43 D(13,3,9,23) -56.0854 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 177.5076 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.2394 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.9758 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 62.4761 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.7291 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0556 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -58.2589 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.9941 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 179.2094 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0157 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.7154 -DE/DX = 0.0 ! ! D55 D(2,7,9,23) 121.6386 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.6762 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0236 -DE/DX = 0.0 ! ! D58 D(8,7,9,23) -116.6695 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) -121.6602 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) 116.64 -DE/DX = 0.0 ! ! D61 D(19,7,9,23) -0.0059 -DE/DX = 0.0 ! ! D62 D(2,7,19,20) -119.1496 -DE/DX = 0.0 ! ! D63 D(2,7,19,22) 60.2547 -DE/DX = 0.0 ! ! D64 D(8,7,19,20) 120.2759 -DE/DX = 0.0 ! ! D65 D(8,7,19,22) -60.3198 -DE/DX = 0.0 ! ! D66 D(9,7,19,20) 0.1823 -DE/DX = 0.0 ! ! D67 D(9,7,19,22) 179.5866 -DE/DX = 0.0 ! ! D68 D(3,9,23,20) 119.1644 -DE/DX = 0.0 ! ! D69 D(3,9,23,21) -60.2456 -DE/DX = 0.0 ! ! D70 D(7,9,23,20) -0.1722 -DE/DX = 0.0 ! ! D71 D(7,9,23,21) -179.5821 -DE/DX = 0.0 ! ! D72 D(10,9,23,20) -120.2546 -DE/DX = 0.0 ! ! D73 D(10,9,23,21) 60.3354 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.0149 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 121.6702 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.9494 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -121.706 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.0209 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.3594 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.9095 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.4054 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0251 -DE/DX = 0.0 ! ! D83 D(7,19,20,23) -0.3065 -DE/DX = 0.0 ! ! D84 D(22,19,20,23) -179.7633 -DE/DX = 0.0 ! ! D85 D(19,20,23,9) 0.3024 -DE/DX = 0.0 ! ! D86 D(19,20,23,21) 179.7645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634026 0.862373 -1.030592 2 6 0 0.834095 0.565224 -0.804057 3 6 0 0.238724 3.090061 -0.820446 4 6 0 -0.941303 2.165519 -1.039070 5 1 0 -1.360643 0.064582 -1.157801 6 1 0 -1.947407 2.553019 -1.174071 7 6 0 1.613791 1.283277 -1.951978 8 1 0 1.385659 0.789037 -2.901391 9 6 0 1.260564 2.781983 -1.961539 10 1 0 0.838827 3.110852 -2.916373 11 1 0 -0.034282 4.147783 -0.846523 12 1 0 1.062569 -0.503257 -0.816347 13 6 0 0.883465 2.717291 0.544935 14 1 0 1.770772 3.336694 0.719744 15 1 0 0.175059 2.954990 1.344045 16 6 0 1.240614 1.203596 0.554663 17 1 0 2.310782 1.048369 0.734088 18 1 0 0.711226 0.684122 1.358913 19 6 0 3.122356 1.248815 -1.763690 20 8 0 3.615841 2.547919 -1.667542 21 8 0 2.820132 4.663218 -1.715426 22 8 0 3.848547 0.299491 -1.687872 23 6 0 2.594474 3.488699 -1.777822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514924 0.000000 3 C 2.401759 2.594135 0.000000 4 C 1.338910 2.401710 1.514939 0.000000 5 H 1.086566 2.278739 3.438795 2.145666 0.000000 6 H 2.145656 3.438749 2.278736 1.086567 2.556732 7 C 2.465521 1.562449 2.536856 2.853114 3.311071 8 H 2.753978 2.180166 3.307643 3.282940 3.332734 9 C 2.853250 2.536860 1.562421 2.465603 3.860180 10 H 3.283462 3.307888 2.180244 2.754412 4.148494 11 H 3.344770 3.686544 1.092697 2.188408 4.304492 12 H 2.188442 1.092704 3.686552 3.344768 2.512168 13 C 2.868062 2.540395 1.555285 2.478568 3.869392 14 H 3.868978 3.298542 2.186363 3.438084 4.902821 15 H 3.266889 3.280191 2.169636 2.747502 4.119718 16 C 2.478657 1.555281 2.540366 2.868108 3.316086 17 H 3.438107 2.186303 3.298258 3.868872 4.245756 18 H 2.747946 2.169717 3.280458 3.267371 3.318180 19 C 3.846710 2.573778 3.548976 4.228327 4.676194 20 O 4.616074 3.523464 3.523692 4.616142 5.584998 21 O 5.181373 4.644189 3.152693 4.565561 6.239974 22 O 4.565338 3.152565 4.644409 5.181281 5.241357 23 C 4.228374 3.548783 2.573914 3.846853 5.268012 6 7 8 9 10 6 H 0.000000 7 C 3.859989 0.000000 8 H 4.147843 1.094396 0.000000 9 C 3.311135 1.539799 2.206990 0.000000 10 H 3.333151 2.206957 2.385388 1.094407 0.000000 11 H 2.512092 3.484762 4.185677 2.187532 2.474232 12 H 4.304503 2.187511 2.474230 3.484748 4.185923 13 C 3.315992 2.970579 3.980895 2.535507 3.483897 14 H 4.245649 3.373316 4.444264 2.785191 3.760435 15 H 3.317733 3.965897 4.917380 3.483552 4.314631 16 C 3.869489 2.535519 3.483849 2.970349 3.980848 17 H 4.902776 2.784946 3.760294 3.372651 4.443687 18 H 4.120329 3.483620 4.314632 3.965878 4.917659 19 C 5.267931 1.520661 2.126471 2.419921 3.163916 20 O 5.585094 2.385043 3.096735 2.385068 3.096495 21 O 5.241702 3.596556 4.298082 2.455986 2.788850 22 O 6.239829 2.455957 2.788925 3.596570 4.297835 23 C 4.676398 2.419908 3.164145 1.520695 2.126349 11 12 13 14 15 11 H 0.000000 12 H 4.778719 0.000000 13 C 2.196525 3.501013 0.000000 14 H 2.523743 4.195992 1.096144 0.000000 15 H 2.503032 4.173061 1.094037 1.755490 0.000000 16 C 3.500988 2.196524 1.555288 2.204183 2.196796 17 H 4.195715 2.523772 2.204158 2.351223 2.927211 18 H 4.173329 2.503011 2.196816 2.926997 2.333353 19 C 4.382873 2.865299 3.535365 3.514749 4.610380 20 O 4.069034 4.068588 3.519889 3.118586 4.590680 21 O 3.027928 5.530807 3.556198 2.964941 4.390309 22 O 5.531147 3.027480 4.429774 4.397541 5.453321 23 C 2.865671 4.382565 2.986272 2.634279 3.985532 16 17 18 19 20 16 C 0.000000 17 H 1.096151 0.000000 18 H 1.094040 1.755466 0.000000 19 C 2.986261 2.633956 3.985357 0.000000 20 O 3.519531 3.117636 4.590202 1.392998 0.000000 21 O 4.429126 4.396213 5.452728 3.428092 2.260516 22 O 3.556358 2.965035 4.390174 1.197630 2.260530 23 C 3.534843 3.513600 4.609922 2.301291 1.392990 21 22 23 21 O 0.000000 22 O 4.483359 0.000000 23 C 1.197627 3.428096 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 -2.335352 -0.669843 -0.684879 2 6 0 -1.117321 -1.297127 -0.038421 3 6 0 -1.117665 1.297008 -0.038981 4 6 0 -2.335513 0.669067 -0.685183 5 1 0 -3.136835 -1.278951 -1.093830 6 1 0 -3.137115 1.277781 -1.094486 7 6 0 0.124011 -0.769954 -0.827365 8 1 0 0.110919 -1.192856 -1.836664 9 6 0 0.123916 0.769844 -0.827484 10 1 0 0.111187 1.192532 -1.836889 11 1 0 -1.133427 2.389288 -0.064733 12 1 0 -1.132686 -2.389431 -0.063681 13 6 0 -1.040022 0.777923 1.425066 14 1 0 -0.143932 1.176258 1.914847 15 1 0 -1.898142 1.166814 1.981223 16 6 0 -1.039588 -0.777365 1.425376 17 1 0 -0.143078 -1.174965 1.914998 18 1 0 -1.897242 -1.166539 1.982059 19 6 0 1.448165 -1.150596 -0.183829 20 8 0 2.152449 0.000108 0.163024 21 8 0 1.889156 2.241760 0.038112 22 8 0 1.889467 -2.241599 0.038170 23 6 0 1.448000 1.150695 -0.183849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702276 0.9073484 0.6735528 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22043 -19.16120 -19.16119 -10.33625 -10.33623 Alpha occ. eigenvalues -- -10.22814 -10.22794 -10.21948 -10.21945 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20046 -1.13835 -1.07385 Alpha occ. eigenvalues -- -1.03466 -0.89384 -0.79623 -0.78103 -0.75889 Alpha occ. eigenvalues -- -0.68887 -0.63766 -0.63504 -0.60872 -0.56759 Alpha occ. eigenvalues -- -0.54156 -0.51265 -0.51214 -0.48320 -0.46839 Alpha occ. eigenvalues -- -0.46035 -0.43990 -0.43847 -0.42618 -0.42171 Alpha occ. eigenvalues -- -0.40776 -0.40619 -0.40229 -0.37925 -0.37770 Alpha occ. eigenvalues -- -0.33378 -0.33008 -0.32985 -0.32216 -0.30395 Alpha occ. eigenvalues -- -0.27703 -0.26434 Alpha virt. eigenvalues -- -0.03117 -0.00782 0.00139 0.06851 0.09688 Alpha virt. eigenvalues -- 0.10859 0.12219 0.12632 0.14254 0.14454 Alpha virt. eigenvalues -- 0.15694 0.16544 0.17181 0.17864 0.18640 Alpha virt. eigenvalues -- 0.18913 0.20842 0.21272 0.22502 0.24733 Alpha virt. eigenvalues -- 0.25032 0.27227 0.33492 0.33959 0.34175 Alpha virt. eigenvalues -- 0.36545 0.39370 0.41765 0.45278 0.47232 Alpha virt. eigenvalues -- 0.49939 0.52030 0.53935 0.55502 0.57754 Alpha virt. eigenvalues -- 0.58034 0.59494 0.59959 0.61230 0.62184 Alpha virt. eigenvalues -- 0.62473 0.62548 0.63938 0.66104 0.67601 Alpha virt. eigenvalues -- 0.70109 0.70118 0.70216 0.74757 0.75651 Alpha virt. eigenvalues -- 0.77333 0.79172 0.80720 0.81535 0.82992 Alpha virt. eigenvalues -- 0.83154 0.83515 0.84014 0.85495 0.85846 Alpha virt. eigenvalues -- 0.85970 0.87642 0.89149 0.90612 0.94619 Alpha virt. eigenvalues -- 0.94730 0.97307 0.98022 1.00591 1.01372 Alpha virt. eigenvalues -- 1.02122 1.06458 1.07394 1.07649 1.11042 Alpha virt. eigenvalues -- 1.12724 1.17548 1.19627 1.22351 1.24055 Alpha virt. eigenvalues -- 1.28444 1.33084 1.36370 1.39462 1.39566 Alpha virt. eigenvalues -- 1.45516 1.48294 1.52910 1.56839 1.60437 Alpha virt. eigenvalues -- 1.60813 1.62713 1.66303 1.67764 1.68146 Alpha virt. eigenvalues -- 1.70415 1.71801 1.72576 1.72917 1.76187 Alpha virt. eigenvalues -- 1.76450 1.77683 1.78929 1.80591 1.84451 Alpha virt. eigenvalues -- 1.85315 1.86645 1.88106 1.89116 1.89876 Alpha virt. eigenvalues -- 1.95070 1.97355 1.98921 1.99849 2.00291 Alpha virt. eigenvalues -- 2.02220 2.04291 2.05551 2.05657 2.11060 Alpha virt. eigenvalues -- 2.14020 2.16961 2.20934 2.22362 2.24394 Alpha virt. eigenvalues -- 2.26601 2.31773 2.33405 2.34511 2.38654 Alpha virt. eigenvalues -- 2.41851 2.44111 2.44561 2.45640 2.49756 Alpha virt. eigenvalues -- 2.53178 2.58686 2.60769 2.61400 2.64844 Alpha virt. eigenvalues -- 2.65891 2.69561 2.71376 2.73221 2.73635 Alpha virt. eigenvalues -- 2.74193 2.80634 2.81068 2.84856 2.88761 Alpha virt. eigenvalues -- 2.95468 2.98661 3.00497 3.13788 3.22300 Alpha virt. eigenvalues -- 4.04332 4.11537 4.12402 4.23888 4.25428 Alpha virt. eigenvalues -- 4.34731 4.41114 4.43044 4.52478 4.59061 Alpha virt. eigenvalues -- 4.63934 4.87439 4.97908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941963 0.382181 -0.045184 0.663006 0.369384 -0.045122 2 C 0.382181 4.932309 -0.002637 -0.045182 -0.045120 0.005425 3 C -0.045184 -0.002637 4.932266 0.382187 0.005425 -0.045120 4 C 0.663006 -0.045182 0.382187 4.941991 -0.045124 0.369384 5 H 0.369384 -0.045120 0.005425 -0.045124 0.579945 -0.006436 6 H -0.045122 0.005425 -0.045120 0.369384 -0.006436 0.579945 7 C -0.038515 0.341992 -0.036455 -0.027339 0.003103 0.000050 8 H -0.003668 -0.024731 0.002396 0.000372 0.000684 -0.000010 9 C -0.027337 -0.036462 0.341984 -0.038510 0.000050 0.003103 10 H 0.000372 0.002398 -0.024717 -0.003667 -0.000010 0.000683 11 H 0.006238 -0.000119 0.371796 -0.032812 -0.000122 -0.005362 12 H -0.032808 0.371795 -0.000119 0.006238 -0.005361 -0.000122 13 C -0.031614 -0.039971 0.373584 -0.036247 -0.000171 0.003508 14 H 0.000993 0.001197 -0.031838 0.004614 0.000018 -0.000169 15 H 0.001938 0.001429 -0.030661 -0.003987 -0.000011 0.000543 16 C -0.036239 0.373570 -0.039979 -0.031617 0.003508 -0.000171 17 H 0.004614 -0.031852 0.001193 0.000993 -0.000169 0.000018 18 H -0.003987 -0.030648 0.001433 0.001935 0.000542 -0.000011 19 C 0.003904 -0.024659 0.000230 0.000899 -0.000113 0.000012 20 O -0.000119 0.000159 0.000163 -0.000119 0.000000 0.000000 21 O -0.000008 -0.000012 0.002071 0.000079 0.000000 0.000001 22 O 0.000079 0.002066 -0.000012 -0.000008 0.000001 0.000000 23 C 0.000899 0.000227 -0.024663 0.003903 0.000012 -0.000113 7 8 9 10 11 12 1 C -0.038515 -0.003668 -0.027337 0.000372 0.006238 -0.032808 2 C 0.341992 -0.024731 -0.036462 0.002398 -0.000119 0.371795 3 C -0.036455 0.002396 0.341984 -0.024717 0.371796 -0.000119 4 C -0.027339 0.000372 -0.038510 -0.003667 -0.032812 0.006238 5 H 0.003103 0.000684 0.000050 -0.000010 -0.000122 -0.005361 6 H 0.000050 -0.000010 0.003103 0.000683 -0.005362 -0.000122 7 C 5.427688 0.356983 0.242118 -0.028816 0.005691 -0.040448 8 H 0.356983 0.539899 -0.028811 -0.006646 -0.000129 -0.003492 9 C 0.242118 -0.028811 5.427656 0.356978 -0.040438 0.005691 10 H -0.028816 -0.006646 0.356978 0.539905 -0.003494 -0.000129 11 H 0.005691 -0.000129 -0.040438 -0.003494 0.582267 -0.000001 12 H -0.040448 -0.003492 0.005691 -0.000129 -0.000001 0.582258 13 C -0.022891 0.000050 -0.039347 0.004893 -0.037228 0.005095 14 H 0.001809 -0.000015 -0.010553 0.000081 -0.001353 -0.000129 15 H 0.000128 0.000012 0.005468 -0.000150 -0.002650 -0.000138 16 C -0.039348 0.004894 -0.022890 0.000050 0.005095 -0.037228 17 H -0.010558 0.000081 0.001812 -0.000015 -0.000129 -0.001351 18 H 0.005467 -0.000150 0.000128 0.000012 -0.000138 -0.002652 19 C 0.281848 -0.028597 -0.039998 0.003705 -0.000080 -0.002350 20 O -0.091153 0.001873 -0.091160 0.001874 0.000087 0.000087 21 O 0.003332 -0.000036 -0.075052 -0.000880 0.003684 0.000001 22 O -0.075050 -0.000880 0.003333 -0.000036 0.000001 0.003689 23 C -0.039999 0.003706 0.281864 -0.028608 -0.002348 -0.000080 13 14 15 16 17 18 1 C -0.031614 0.000993 0.001938 -0.036239 0.004614 -0.003987 2 C -0.039971 0.001197 0.001429 0.373570 -0.031852 -0.030648 3 C 0.373584 -0.031838 -0.030661 -0.039979 0.001193 0.001433 4 C -0.036247 0.004614 -0.003987 -0.031617 0.000993 0.001935 5 H -0.000171 0.000018 -0.000011 0.003508 -0.000169 0.000542 6 H 0.003508 -0.000169 0.000543 -0.000171 0.000018 -0.000011 7 C -0.022891 0.001809 0.000128 -0.039348 -0.010558 0.005467 8 H 0.000050 -0.000015 0.000012 0.004894 0.000081 -0.000150 9 C -0.039347 -0.010553 0.005468 -0.022890 0.001812 0.000128 10 H 0.004893 0.000081 -0.000150 0.000050 -0.000015 0.000012 11 H -0.037228 -0.001353 -0.002650 0.005095 -0.000129 -0.000138 12 H 0.005095 -0.000129 -0.000138 -0.037228 -0.001351 -0.002652 13 C 5.102563 0.364683 0.371888 0.344823 -0.032674 -0.029381 14 H 0.364683 0.566155 -0.032941 -0.032671 -0.007228 0.003834 15 H 0.371888 -0.032941 0.569879 -0.029382 0.003836 -0.010146 16 C 0.344823 -0.032671 -0.029382 5.102584 0.364686 0.371892 17 H -0.032674 -0.007228 0.003836 0.364686 0.566176 -0.032943 18 H -0.029381 0.003834 -0.010146 0.371892 -0.032943 0.569860 19 C 0.001737 -0.000544 -0.000042 -0.006730 0.009799 0.000107 20 O 0.001000 -0.000533 0.000015 0.001003 -0.000533 0.000015 21 O -0.002608 0.001691 -0.000007 0.000036 -0.000002 -0.000001 22 O 0.000036 -0.000002 -0.000001 -0.002608 0.001688 -0.000007 23 C -0.006731 0.009793 0.000107 0.001738 -0.000545 -0.000042 19 20 21 22 23 1 C 0.003904 -0.000119 -0.000008 0.000079 0.000899 2 C -0.024659 0.000159 -0.000012 0.002066 0.000227 3 C 0.000230 0.000163 0.002071 -0.000012 -0.024663 4 C 0.000899 -0.000119 0.000079 -0.000008 0.003903 5 H -0.000113 0.000000 0.000000 0.000001 0.000012 6 H 0.000012 0.000000 0.000001 0.000000 -0.000113 7 C 0.281848 -0.091153 0.003332 -0.075050 -0.039999 8 H -0.028597 0.001873 -0.000036 -0.000880 0.003706 9 C -0.039998 -0.091160 -0.075052 0.003333 0.281864 10 H 0.003705 0.001874 -0.000880 -0.000036 -0.028608 11 H -0.000080 0.000087 0.003684 0.000001 -0.002348 12 H -0.002350 0.000087 0.000001 0.003689 -0.000080 13 C 0.001737 0.001000 -0.002608 0.000036 -0.006731 14 H -0.000544 -0.000533 0.001691 -0.000002 0.009793 15 H -0.000042 0.000015 -0.000007 -0.000001 0.000107 16 C -0.006730 0.001003 0.000036 -0.002608 0.001738 17 H 0.009799 -0.000533 -0.000002 0.001688 -0.000545 18 H 0.000107 0.000015 -0.000001 -0.000007 -0.000042 19 C 4.385655 0.208915 -0.000011 0.598806 -0.015390 20 O 0.208915 8.336602 -0.064893 -0.064889 0.208938 21 O -0.000011 -0.064893 7.969808 -0.000031 0.598805 22 O 0.598806 -0.064889 -0.000031 7.969808 -0.000011 23 C -0.015390 0.208938 0.598805 -0.000011 4.385655 Mulliken charges: 1 1 C -0.110969 2 C -0.133356 3 C -0.133343 4 C -0.110988 5 H 0.139966 6 H 0.139964 7 C -0.219639 8 H 0.186215 9 C -0.219629 10 H 0.186218 11 H 0.151544 12 H 0.151554 13 C -0.294995 14 H 0.163109 15 H 0.154872 16 C -0.295017 17 H 0.163103 18 H 0.154880 19 C 0.622897 20 O -0.447331 21 O -0.435966 22 O -0.435972 23 C 0.622883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028997 2 C 0.018199 3 C 0.018202 4 C 0.028976 7 C -0.033423 9 C -0.033411 13 C 0.022985 16 C 0.022966 19 C 0.622897 20 O -0.447331 21 O -0.435966 22 O -0.435972 23 C 0.622883 Electronic spatial extent (au): = 1834.1147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5535 Y= -0.0003 Z= -1.3862 Tot= 4.7598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1677 YY= -82.5536 ZZ= -70.1431 XY= 0.0005 XZ= -2.0142 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2129 YY= -4.5988 ZZ= 7.8117 XY= 0.0005 XZ= -2.0142 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.1317 YYY= -0.0052 ZZZ= -0.2642 XYY= -25.4846 XXY= 0.0028 XXZ= -7.5370 XZZ= 8.7749 YZZ= 0.0013 YYZ= -3.3367 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.9638 YYYY= -841.2297 ZZZZ= -365.8226 XXXY= 0.0082 XXXZ= 5.4099 YYYX= 0.0035 YYYZ= -0.0005 ZZZX= -5.7396 ZZZY= -0.0040 XXYY= -360.9516 XXZZ= -248.0691 YYZZ= -182.7335 XXYZ= -0.0014 YYXZ= 0.5819 ZZXY= 0.0000 N-N= 8.324145404303D+02 E-N=-3.092102133937D+03 KE= 6.072038159588D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C10H10O3|AAC211|24 -Oct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Requir ed||0,1|C,-0.6340257856,0.8623733506,-1.0305918873|C,0.8340947329,0.56 52241295,-0.804057183|C,0.2387244686,3.0900611487,-0.8204462515|C,-0.9 413030759,2.1655192129,-1.0390697627|H,-1.3606431475,0.064581795,-1.15 78008516|H,-1.9474074159,2.5530191116,-1.1740709102|C,1.6137908899,1.2 832772185,-1.951977538|H,1.3856590145,0.7890365845,-2.9013907152|C,1.2 605643372,2.7819830558,-1.9615385532|H,0.838826896,3.1108517554,-2.916 3733003|H,-0.0342824667,4.1477826203,-0.8465229319|H,1.0625685653,-0.5 032567016,-0.8163474529|C,0.8834646561,2.7172906317,0.5449346577|H,1.7 7077152,3.3366938054,0.7197439619|H,0.1750594833,2.9549898959,1.344045 0733|C,1.2406143124,1.2035961254,0.5546629791|H,2.3107817531,1.0483688 139,0.7340876661|H,0.7112258637,0.6841216721,1.3589126509|C,3.12235624 99,1.2488150264,-1.7636896389|O,3.6158412215,2.5479194293,-1.667541627 9|O,2.8201323407,4.6632176652,-1.7154256867|O,3.8485471564,0.299490556 5,-1.6878721752|C,2.5944735301,3.4886989868,-1.7778223825||Version=EM6 4W-G09RevD.01|State=1-A|HF=-612.7557855|RMSD=5.087e-009|RMSF=6.753e-00 6|Dipole=-1.8219718,-0.4290172,0.0566035|Quadrupole=-2.5115468,-3.3645 438,5.8760906,0.2219263,1.2467397,0.3520542|PG=C01 [X(C10H10O3)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 21 minutes 42.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:14:00 2013.