Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_ optd.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; ------------------- JS_exo_product_optd ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42704 1.15274 -0.19379 C 0.11593 0.76791 -0.85093 C 0.11557 -0.76741 -0.85126 C 1.42615 -1.15318 -0.19386 O 2.11212 -0.00057 0.14776 O 1.85561 -2.23644 0.04449 O 1.85738 2.23555 0.04481 C -2.33568 -0.6587 -0.64756 C -1.09964 -1.29348 -0.04016 C -1.0989 1.29409 -0.03914 C -2.33528 0.66069 -0.64709 H -1.11978 2.37326 -0.06818 H -1.12114 -2.37263 -0.07035 C -0.97962 0.7788 1.42044 H -0.08028 1.1692 1.88102 H -1.82004 1.15465 1.98778 C -0.98056 -0.77977 1.41992 H -0.08208 -1.17165 1.88096 H -1.82208 -1.15494 1.98603 H -3.13559 -1.26118 -1.02802 H -3.13475 1.26394 -1.02727 H 0.09202 -1.18222 -1.84914 H 0.09268 1.18311 -1.84864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5162 estimate D2E/DX2 ! ! R2 R(1,5) 1.3842 estimate D2E/DX2 ! ! R3 R(1,7) 1.1894 estimate D2E/DX2 ! ! R4 R(2,3) 1.5353 estimate D2E/DX2 ! ! R5 R(2,10) 1.553 estimate D2E/DX2 ! ! R6 R(2,23) 1.0809 estimate D2E/DX2 ! ! R7 R(3,4) 1.5161 estimate D2E/DX2 ! ! R8 R(3,9) 1.5529 estimate D2E/DX2 ! ! R9 R(3,22) 1.0809 estimate D2E/DX2 ! ! R10 R(4,5) 1.3841 estimate D2E/DX2 ! ! R11 R(4,6) 1.1894 estimate D2E/DX2 ! ! R12 R(8,9) 1.5165 estimate D2E/DX2 ! ! R13 R(8,11) 1.3194 estimate D2E/DX2 ! ! R14 R(8,20) 1.0713 estimate D2E/DX2 ! ! R15 R(9,13) 1.0798 estimate D2E/DX2 ! ! R16 R(9,17) 1.5524 estimate D2E/DX2 ! ! R17 R(10,11) 1.5164 estimate D2E/DX2 ! ! R18 R(10,12) 1.0798 estimate D2E/DX2 ! ! R19 R(10,14) 1.5525 estimate D2E/DX2 ! ! R20 R(11,21) 1.0713 estimate D2E/DX2 ! ! R21 R(14,15) 1.0832 estimate D2E/DX2 ! ! R22 R(14,16) 1.0814 estimate D2E/DX2 ! ! R23 R(14,17) 1.5586 estimate D2E/DX2 ! ! R24 R(17,18) 1.0832 estimate D2E/DX2 ! ! R25 R(17,19) 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.8709 estimate D2E/DX2 ! ! A2 A(2,1,7) 129.1154 estimate D2E/DX2 ! ! A3 A(5,1,7) 122.0028 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.7203 estimate D2E/DX2 ! ! A5 A(1,2,10) 111.339 estimate D2E/DX2 ! ! A6 A(1,2,23) 108.7325 estimate D2E/DX2 ! ! A7 A(3,2,10) 109.8011 estimate D2E/DX2 ! ! A8 A(3,2,23) 112.577 estimate D2E/DX2 ! ! A9 A(10,2,23) 109.6046 estimate D2E/DX2 ! ! A10 A(2,3,4) 104.7235 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.8067 estimate D2E/DX2 ! ! A12 A(2,3,22) 112.5794 estimate D2E/DX2 ! ! A13 A(4,3,9) 111.3327 estimate D2E/DX2 ! ! A14 A(4,3,22) 108.7526 estimate D2E/DX2 ! ! A15 A(9,3,22) 109.5811 estimate D2E/DX2 ! ! A16 A(3,4,5) 108.8773 estimate D2E/DX2 ! ! A17 A(3,4,6) 129.1058 estimate D2E/DX2 ! ! A18 A(5,4,6) 122.0065 estimate D2E/DX2 ! ! A19 A(1,5,4) 112.8078 estimate D2E/DX2 ! ! A20 A(9,8,11) 114.7211 estimate D2E/DX2 ! ! A21 A(9,8,20) 121.028 estimate D2E/DX2 ! ! A22 A(11,8,20) 124.2466 estimate D2E/DX2 ! ! A23 A(3,9,8) 106.6681 estimate D2E/DX2 ! ! A24 A(3,9,13) 109.8497 estimate D2E/DX2 ! ! A25 A(3,9,17) 108.6104 estimate D2E/DX2 ! ! A26 A(8,9,13) 113.0114 estimate D2E/DX2 ! ! A27 A(8,9,17) 107.5013 estimate D2E/DX2 ! ! A28 A(13,9,17) 111.0112 estimate D2E/DX2 ! ! A29 A(2,10,11) 106.6613 estimate D2E/DX2 ! ! A30 A(2,10,12) 109.8593 estimate D2E/DX2 ! ! A31 A(2,10,14) 108.5965 estimate D2E/DX2 ! ! A32 A(11,10,12) 113.0122 estimate D2E/DX2 ! ! A33 A(11,10,14) 107.5134 estimate D2E/DX2 ! ! A34 A(12,10,14) 111.0084 estimate D2E/DX2 ! ! A35 A(8,11,10) 114.7143 estimate D2E/DX2 ! ! A36 A(8,11,21) 124.248 estimate D2E/DX2 ! ! A37 A(10,11,21) 121.0336 estimate D2E/DX2 ! ! A38 A(10,14,15) 110.1159 estimate D2E/DX2 ! ! A39 A(10,14,16) 108.5524 estimate D2E/DX2 ! ! A40 A(10,14,17) 109.3633 estimate D2E/DX2 ! ! A41 A(15,14,16) 107.2715 estimate D2E/DX2 ! ! A42 A(15,14,17) 111.1646 estimate D2E/DX2 ! ! A43 A(16,14,17) 110.3203 estimate D2E/DX2 ! ! A44 A(9,17,14) 109.3465 estimate D2E/DX2 ! ! A45 A(9,17,18) 110.1343 estimate D2E/DX2 ! ! A46 A(9,17,19) 108.5345 estimate D2E/DX2 ! ! A47 A(14,17,18) 111.1695 estimate D2E/DX2 ! ! A48 A(14,17,19) 110.3177 estimate D2E/DX2 ! ! A49 A(18,17,19) 107.2856 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0663 estimate D2E/DX2 ! ! D2 D(5,1,2,10) 118.6648 estimate D2E/DX2 ! ! D3 D(5,1,2,23) -120.4811 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -178.7335 estimate D2E/DX2 ! ! D5 D(7,1,2,10) -60.135 estimate D2E/DX2 ! ! D6 D(7,1,2,23) 60.7191 estimate D2E/DX2 ! ! D7 D(2,1,5,4) -0.1399 estimate D2E/DX2 ! ! D8 D(7,1,5,4) 178.762 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0209 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 119.6529 estimate D2E/DX2 ! ! D11 D(1,2,3,22) -117.9658 estimate D2E/DX2 ! ! D12 D(10,2,3,4) -119.6138 estimate D2E/DX2 ! ! D13 D(10,2,3,9) 0.0181 estimate D2E/DX2 ! ! D14 D(10,2,3,22) 122.3995 estimate D2E/DX2 ! ! D15 D(23,2,3,4) 117.9804 estimate D2E/DX2 ! ! D16 D(23,2,3,9) -122.3877 estimate D2E/DX2 ! ! D17 D(23,2,3,22) -0.0064 estimate D2E/DX2 ! ! D18 D(1,2,10,11) -170.6531 estimate D2E/DX2 ! ! D19 D(1,2,10,12) 66.5298 estimate D2E/DX2 ! ! D20 D(1,2,10,14) -55.0511 estimate D2E/DX2 ! ! D21 D(3,2,10,11) -55.1472 estimate D2E/DX2 ! ! D22 D(3,2,10,12) -177.9643 estimate D2E/DX2 ! ! D23 D(3,2,10,14) 60.4548 estimate D2E/DX2 ! ! D24 D(23,2,10,11) 69.0055 estimate D2E/DX2 ! ! D25 D(23,2,10,12) -53.8116 estimate D2E/DX2 ! ! D26 D(23,2,10,14) -175.3925 estimate D2E/DX2 ! ! D27 D(2,3,4,5) -0.1019 estimate D2E/DX2 ! ! D28 D(2,3,4,6) 178.7228 estimate D2E/DX2 ! ! D29 D(9,3,4,5) -118.7057 estimate D2E/DX2 ! ! D30 D(9,3,4,6) 60.1191 estimate D2E/DX2 ! ! D31 D(22,3,4,5) 120.4602 estimate D2E/DX2 ! ! D32 D(22,3,4,6) -60.715 estimate D2E/DX2 ! ! D33 D(2,3,9,8) 55.1136 estimate D2E/DX2 ! ! D34 D(2,3,9,13) 177.9282 estimate D2E/DX2 ! ! D35 D(2,3,9,17) -60.4848 estimate D2E/DX2 ! ! D36 D(4,3,9,8) 170.6231 estimate D2E/DX2 ! ! D37 D(4,3,9,13) -66.5624 estimate D2E/DX2 ! ! D38 D(4,3,9,17) 55.0247 estimate D2E/DX2 ! ! D39 D(22,3,9,8) -69.03 estimate D2E/DX2 ! ! D40 D(22,3,9,13) 53.7846 estimate D2E/DX2 ! ! D41 D(22,3,9,17) 175.3716 estimate D2E/DX2 ! ! D42 D(3,4,5,1) 0.1541 estimate D2E/DX2 ! ! D43 D(6,4,5,1) -178.7704 estimate D2E/DX2 ! ! D44 D(11,8,9,3) -58.1825 estimate D2E/DX2 ! ! D45 D(11,8,9,13) -178.9963 estimate D2E/DX2 ! ! D46 D(11,8,9,17) 58.1582 estimate D2E/DX2 ! ! D47 D(20,8,9,3) 122.5372 estimate D2E/DX2 ! ! D48 D(20,8,9,13) 1.7233 estimate D2E/DX2 ! ! D49 D(20,8,9,17) -121.1221 estimate D2E/DX2 ! ! D50 D(9,8,11,10) -0.0038 estimate D2E/DX2 ! ! D51 D(9,8,11,21) -179.2658 estimate D2E/DX2 ! ! D52 D(20,8,11,10) 179.2501 estimate D2E/DX2 ! ! D53 D(20,8,11,21) -0.0119 estimate D2E/DX2 ! ! D54 D(3,9,17,14) 60.1704 estimate D2E/DX2 ! ! D55 D(3,9,17,18) -62.267 estimate D2E/DX2 ! ! D56 D(3,9,17,19) -179.4418 estimate D2E/DX2 ! ! D57 D(8,9,17,14) -54.8869 estimate D2E/DX2 ! ! D58 D(8,9,17,18) -177.3243 estimate D2E/DX2 ! ! D59 D(8,9,17,19) 65.5009 estimate D2E/DX2 ! ! D60 D(13,9,17,14) -178.9561 estimate D2E/DX2 ! ! D61 D(13,9,17,18) 58.6065 estimate D2E/DX2 ! ! D62 D(13,9,17,19) -58.5683 estimate D2E/DX2 ! ! D63 D(2,10,11,8) 58.1953 estimate D2E/DX2 ! ! D64 D(2,10,11,21) -122.5167 estimate D2E/DX2 ! ! D65 D(12,10,11,8) 179.017 estimate D2E/DX2 ! ! D66 D(12,10,11,21) -1.6949 estimate D2E/DX2 ! ! D67 D(14,10,11,8) -58.1318 estimate D2E/DX2 ! ! D68 D(14,10,11,21) 121.1562 estimate D2E/DX2 ! ! D69 D(2,10,14,15) 62.2219 estimate D2E/DX2 ! ! D70 D(2,10,14,16) 179.3797 estimate D2E/DX2 ! ! D71 D(2,10,14,17) -60.2085 estimate D2E/DX2 ! ! D72 D(11,10,14,15) 177.2705 estimate D2E/DX2 ! ! D73 D(11,10,14,16) -65.5718 estimate D2E/DX2 ! ! D74 D(11,10,14,17) 54.84 estimate D2E/DX2 ! ! D75 D(12,10,14,15) -58.6529 estimate D2E/DX2 ! ! D76 D(12,10,14,16) 58.5049 estimate D2E/DX2 ! ! D77 D(12,10,14,17) 178.9167 estimate D2E/DX2 ! ! D78 D(10,14,17,9) 0.032 estimate D2E/DX2 ! ! D79 D(10,14,17,18) 121.8481 estimate D2E/DX2 ! ! D80 D(10,14,17,19) -119.2594 estimate D2E/DX2 ! ! D81 D(15,14,17,9) -121.7691 estimate D2E/DX2 ! ! D82 D(15,14,17,18) 0.047 estimate D2E/DX2 ! ! D83 D(15,14,17,19) 118.9395 estimate D2E/DX2 ! ! D84 D(16,14,17,9) 119.3575 estimate D2E/DX2 ! ! D85 D(16,14,17,18) -118.8264 estimate D2E/DX2 ! ! D86 D(16,14,17,19) 0.0661 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 1.427043 1.152736 -0.193787 2 6 0 0.115928 0.767907 -0.850934 3 6 0 0.115570 -0.767406 -0.851263 4 6 0 1.426149 -1.153181 -0.193861 5 8 0 2.112120 -0.000566 0.147755 6 8 0 1.855613 -2.236435 0.044485 7 8 0 1.857381 2.235552 0.044812 8 6 0 -2.335675 -0.658704 -0.647561 9 6 0 -1.099641 -1.293480 -0.040159 10 6 0 -1.098896 1.294090 -0.039143 11 6 0 -2.335280 0.660685 -0.647088 12 1 0 -1.119777 2.373255 -0.068178 13 1 0 -1.121141 -2.372626 -0.070353 14 6 0 -0.979621 0.778797 1.420442 15 1 0 -0.080277 1.169198 1.881024 16 1 0 -1.820044 1.154649 1.987780 17 6 0 -0.980557 -0.779769 1.419917 18 1 0 -0.082081 -1.171650 1.880963 19 1 0 -1.822083 -1.154940 1.986031 20 1 0 -3.135589 -1.261184 -1.028015 21 1 0 -3.134745 1.263941 -1.027271 22 1 0 0.092020 -1.182220 -1.849139 23 1 0 0.092682 1.183113 -1.848641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516232 0.000000 3 C 2.416440 1.535313 0.000000 4 C 2.305917 2.416403 1.516119 0.000000 5 O 1.384228 2.360659 2.360570 1.384117 0.000000 6 O 3.424460 3.585296 2.447072 1.189406 2.252903 7 O 1.189374 2.447244 3.585333 3.424389 2.252934 8 C 4.200628 2.843754 2.462095 3.821213 4.566022 9 C 3.520186 2.526713 1.552862 2.534349 3.467326 10 C 2.534613 1.552955 2.526704 3.519791 3.467231 11 C 3.821344 2.462005 2.843905 4.200461 4.566004 12 H 2.826966 2.171823 3.464543 4.351240 4.015820 13 H 4.351627 3.464476 2.171637 2.826833 4.015995 14 C 2.921917 2.521804 2.958180 3.482275 3.433075 15 H 2.564591 2.768235 3.354726 3.459467 3.029715 16 H 3.911881 3.457724 3.937139 4.541300 4.492452 17 C 3.483555 2.958774 2.521885 2.921635 3.433687 18 H 3.461909 3.356240 2.769032 2.565150 3.031496 19 H 4.542444 3.937207 3.457589 3.911898 4.493305 20 H 5.228820 3.836787 3.293189 4.638635 5.523590 21 H 4.638639 3.293026 3.836912 5.228652 5.523518 22 H 3.158243 2.190886 1.080917 2.126191 3.076475 23 H 2.126025 1.080905 2.190847 3.158275 3.076495 6 7 8 9 10 6 O 0.000000 7 O 4.471987 0.000000 8 C 4.531562 5.141772 0.000000 9 C 3.103201 4.604918 1.516462 0.000000 10 C 4.604424 3.103703 2.390230 2.587570 0.000000 11 C 5.141514 4.531814 1.319389 2.390382 1.516392 12 H 5.487703 2.982482 3.317660 3.666897 1.079757 13 H 2.982080 5.488184 2.178484 1.079782 3.666916 14 C 4.361586 3.473194 2.860407 2.538128 1.552463 15 H 4.326532 2.874596 3.849908 3.285549 2.177206 16 H 5.365287 4.297317 3.240239 3.259579 2.155902 17 C 3.472398 4.363137 2.474968 1.552386 2.538455 18 H 2.874209 4.329202 3.425673 2.177379 3.286426 19 H 4.297055 5.366770 2.728706 2.155588 3.259153 20 H 5.197448 6.189335 1.071256 2.263181 3.414002 21 H 6.189101 5.197568 2.116425 3.414153 2.263181 22 H 2.794180 4.287740 2.758906 2.169065 3.290361 23 H 4.287792 2.794093 3.275943 3.290251 2.169437 11 12 13 14 15 11 C 0.000000 12 H 2.178412 0.000000 13 H 3.317790 4.745882 0.000000 14 C 2.475165 2.185848 3.489121 0.000000 15 H 3.425635 2.515890 4.175618 1.083221 0.000000 16 H 2.729835 2.490449 4.143193 1.081410 1.743100 17 C 2.860540 3.489322 2.185832 1.558566 2.195813 18 H 3.850376 4.176400 2.515874 2.195883 2.340849 19 H 3.239318 4.142604 2.490541 2.183798 2.906292 20 H 2.116407 4.265435 2.492072 3.847683 4.868696 21 H 1.071261 2.492094 4.265550 3.297154 4.218641 22 H 3.276127 4.157124 2.460265 3.960323 4.412819 23 H 2.758924 2.461005 4.156796 3.464132 3.733699 16 17 18 19 20 16 H 0.000000 17 C 2.183845 0.000000 18 H 2.905786 1.083233 0.000000 19 H 2.309591 1.081390 1.743251 0.000000 20 H 4.081902 3.296710 4.218303 3.289538 0.000000 21 H 3.291036 3.847857 4.869157 4.080938 2.525125 22 H 4.882509 3.463974 3.734178 4.286381 3.331357 23 H 4.286894 3.960836 4.414227 4.882369 4.131555 21 22 23 21 H 0.000000 22 H 4.131729 0.000000 23 H 3.331286 2.365333 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 -1.427043 -1.152736 -0.193787 2 6 0 -0.115928 -0.767907 -0.850934 3 6 0 -0.115570 0.767406 -0.851263 4 6 0 -1.426149 1.153181 -0.193861 5 8 0 -2.112120 0.000566 0.147755 6 8 0 -1.855613 2.236435 0.044485 7 8 0 -1.857381 -2.235552 0.044812 8 6 0 2.335675 0.658704 -0.647561 9 6 0 1.099641 1.293480 -0.040159 10 6 0 1.098896 -1.294090 -0.039143 11 6 0 2.335280 -0.660685 -0.647088 12 1 0 1.119777 -2.373255 -0.068178 13 1 0 1.121141 2.372626 -0.070353 14 6 0 0.979621 -0.778797 1.420442 15 1 0 0.080277 -1.169198 1.881024 16 1 0 1.820044 -1.154649 1.987780 17 6 0 0.980557 0.779769 1.419917 18 1 0 0.082081 1.171650 1.880963 19 1 0 1.822083 1.154940 1.986031 20 1 0 3.135589 1.261184 -1.028015 21 1 0 3.134745 -1.263941 -1.027271 22 1 0 -0.092020 1.182220 -1.849139 23 1 0 -0.092682 -1.183113 -1.848641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2784633 0.9302294 0.6866556 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 838.4529207169 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= 7.00D-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) = -612.753143448 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0085 ********************************************************************** 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 -- -19.21896 -19.16111 -19.16108 -10.33477 -10.33474 Alpha occ. eigenvalues -- -10.22360 -10.22340 -10.21528 -10.21524 -10.19667 Alpha occ. eigenvalues -- -10.19649 -10.19587 -10.19489 -1.14313 -1.07906 Alpha occ. eigenvalues -- -1.03961 -0.89590 -0.79712 -0.78297 -0.76111 Alpha occ. eigenvalues -- -0.69217 -0.64105 -0.63622 -0.60992 -0.56989 Alpha occ. eigenvalues -- -0.54457 -0.51518 -0.51334 -0.48455 -0.47096 Alpha occ. eigenvalues -- -0.46139 -0.44323 -0.44082 -0.42584 -0.42407 Alpha occ. eigenvalues -- -0.40838 -0.40677 -0.40269 -0.37838 -0.37757 Alpha occ. eigenvalues -- -0.33316 -0.33169 -0.32920 -0.32272 -0.30485 Alpha occ. eigenvalues -- -0.27704 -0.26582 Alpha virt. eigenvalues -- -0.02857 -0.00243 0.00657 0.07258 0.10276 Alpha virt. eigenvalues -- 0.11213 0.12638 0.13039 0.14534 0.14876 Alpha virt. eigenvalues -- 0.16048 0.17039 0.17757 0.18005 0.19170 Alpha virt. eigenvalues -- 0.19203 0.21351 0.21592 0.22636 0.25109 Alpha virt. eigenvalues -- 0.25323 0.28001 0.33925 0.34366 0.34792 Alpha virt. eigenvalues -- 0.37151 0.39873 0.42602 0.45254 0.47551 Alpha virt. eigenvalues -- 0.49860 0.51895 0.54003 0.55463 0.58193 Alpha virt. eigenvalues -- 0.58632 0.60055 0.60272 0.61413 0.62543 Alpha virt. eigenvalues -- 0.62670 0.62950 0.64613 0.66631 0.67863 Alpha virt. eigenvalues -- 0.70459 0.70537 0.70596 0.74748 0.75944 Alpha virt. eigenvalues -- 0.77264 0.79887 0.80911 0.82024 0.83158 Alpha virt. eigenvalues -- 0.83763 0.84404 0.84747 0.86363 0.86495 Alpha virt. eigenvalues -- 0.86632 0.88411 0.90255 0.91391 0.95553 Alpha virt. eigenvalues -- 0.95722 0.97912 0.98285 1.01343 1.01440 Alpha virt. eigenvalues -- 1.03162 1.07486 1.07953 1.08117 1.11174 Alpha virt. eigenvalues -- 1.12882 1.18384 1.20709 1.23381 1.24126 Alpha virt. eigenvalues -- 1.28109 1.32704 1.37675 1.39450 1.39638 Alpha virt. eigenvalues -- 1.46270 1.49144 1.53284 1.57045 1.61444 Alpha virt. eigenvalues -- 1.62543 1.63880 1.67185 1.68096 1.68162 Alpha virt. eigenvalues -- 1.71705 1.72141 1.73245 1.73250 1.76581 Alpha virt. eigenvalues -- 1.76972 1.77902 1.79537 1.81209 1.84910 Alpha virt. eigenvalues -- 1.85580 1.87391 1.89022 1.89778 1.91548 Alpha virt. eigenvalues -- 1.96070 1.98271 2.00221 2.01087 2.01937 Alpha virt. eigenvalues -- 2.03888 2.06211 2.06789 2.07125 2.12641 Alpha virt. eigenvalues -- 2.15148 2.18197 2.21494 2.23668 2.25231 Alpha virt. eigenvalues -- 2.27614 2.32786 2.34204 2.35366 2.39745 Alpha virt. eigenvalues -- 2.43247 2.45698 2.46004 2.47328 2.51382 Alpha virt. eigenvalues -- 2.54674 2.59936 2.61891 2.62527 2.65073 Alpha virt. eigenvalues -- 2.67704 2.70894 2.72763 2.74285 2.74344 Alpha virt. eigenvalues -- 2.75830 2.82319 2.83218 2.86431 2.90124 Alpha virt. eigenvalues -- 2.98097 2.99770 3.01906 3.15537 3.23948 Alpha virt. eigenvalues -- 4.06506 4.13512 4.13949 4.25201 4.27407 Alpha virt. eigenvalues -- 4.36666 4.42675 4.43762 4.53878 4.60024 Alpha virt. eigenvalues -- 4.64678 4.88529 4.99302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.373627 0.285259 -0.040876 -0.015215 0.211442 0.000074 2 C 0.285259 5.427735 0.249336 -0.040870 -0.095949 0.003242 3 C -0.040876 0.249336 5.427771 0.285270 -0.095958 -0.076671 4 C -0.015215 -0.040870 0.285270 4.373483 0.211553 0.603736 5 O 0.211442 -0.095949 -0.095958 0.211553 8.340808 -0.064974 6 O 0.000074 0.003242 -0.076671 0.603736 -0.064974 7.962794 7 O 0.603789 -0.076637 0.003241 0.000072 -0.064970 -0.000030 8 C 0.000953 -0.028518 -0.038010 0.004019 -0.000133 0.000101 9 C 0.000326 -0.037254 0.343882 -0.026460 -0.000117 0.002344 10 C -0.026431 0.343875 -0.037250 0.000323 -0.000127 -0.000001 11 C 0.004018 -0.038027 -0.028523 0.000953 -0.000133 -0.000010 12 H -0.002611 -0.041482 0.006011 -0.000088 0.000106 0.000001 13 H -0.000088 0.006013 -0.041486 -0.002613 0.000106 0.004075 14 C -0.006712 -0.039443 -0.023935 0.001679 0.001323 0.000046 15 H 0.011528 -0.011572 0.001962 -0.000646 -0.000810 -0.000003 16 H 0.000107 0.005716 0.000164 -0.000051 0.000025 -0.000001 17 C 0.001678 -0.023921 -0.039445 -0.006711 0.001318 -0.003457 18 H -0.000645 0.001956 -0.011558 0.011515 -0.000812 0.002101 19 H -0.000050 0.000164 0.005720 0.000108 0.000025 -0.000005 20 H 0.000014 0.000029 0.003315 -0.000129 0.000001 0.000001 21 H -0.000129 0.003315 0.000028 0.000014 0.000001 0.000000 22 H 0.003777 -0.029537 0.357890 -0.027499 0.002007 -0.000768 23 H -0.027517 0.357874 -0.029535 0.003778 0.002010 -0.000039 7 8 9 10 11 12 1 C 0.603789 0.000953 0.000326 -0.026431 0.004018 -0.002611 2 C -0.076637 -0.028518 -0.037254 0.343875 -0.038027 -0.041482 3 C 0.003241 -0.038010 0.343882 -0.037250 -0.028523 0.006011 4 C 0.000072 0.004019 -0.026460 0.000323 0.000953 -0.000088 5 O -0.064970 -0.000133 -0.000117 -0.000127 -0.000133 0.000106 6 O -0.000030 0.000101 0.002344 -0.000001 -0.000010 0.000001 7 O 7.962632 -0.000010 -0.000002 0.002338 0.000100 0.004071 8 C -0.000010 4.930229 0.383365 -0.043950 0.670979 0.006617 9 C -0.000002 0.383365 4.929612 -0.002812 -0.043970 -0.000128 10 C 0.002338 -0.043950 -0.002812 4.929558 0.383379 0.373045 11 C 0.000100 0.670979 -0.043970 0.383379 4.930099 -0.033018 12 H 0.004071 0.006617 -0.000128 0.373045 -0.033018 0.582484 13 H 0.000001 -0.033012 0.373034 -0.000128 0.006614 -0.000002 14 C -0.003451 -0.033044 -0.040075 0.375603 -0.034844 -0.037865 15 H 0.002092 0.001110 0.001103 -0.031880 0.004570 -0.001252 16 H -0.000005 0.001957 0.001423 -0.031145 -0.003862 -0.002723 17 C 0.000046 -0.034870 0.375647 -0.040054 -0.033007 0.005264 18 H -0.000002 0.004571 -0.031847 0.001113 0.001108 -0.000135 19 H -0.000001 -0.003863 -0.031182 0.001414 0.001960 -0.000148 20 H 0.000000 0.371876 -0.046699 0.005921 -0.047988 -0.000135 21 H 0.000001 -0.047991 0.005921 -0.046704 0.371880 -0.005612 22 H -0.000039 -0.003485 -0.024971 0.002515 0.000244 -0.000137 23 H -0.000763 0.000241 0.002515 -0.024961 -0.003484 -0.003768 13 14 15 16 17 18 1 C -0.000088 -0.006712 0.011528 0.000107 0.001678 -0.000645 2 C 0.006013 -0.039443 -0.011572 0.005716 -0.023921 0.001956 3 C -0.041486 -0.023935 0.001962 0.000164 -0.039445 -0.011558 4 C -0.002613 0.001679 -0.000646 -0.000051 -0.006711 0.011515 5 O 0.000106 0.001323 -0.000810 0.000025 0.001318 -0.000812 6 O 0.004075 0.000046 -0.000003 -0.000001 -0.003457 0.002101 7 O 0.000001 -0.003451 0.002092 -0.000005 0.000046 -0.000002 8 C -0.033012 -0.033044 0.001110 0.001957 -0.034870 0.004571 9 C 0.373034 -0.040075 0.001103 0.001423 0.375647 -0.031847 10 C -0.000128 0.375603 -0.031880 -0.031145 -0.040054 0.001113 11 C 0.006614 -0.034844 0.004570 -0.003862 -0.033007 0.001108 12 H -0.000002 -0.037865 -0.001252 -0.002723 0.005264 -0.000135 13 H 0.582500 0.005268 -0.000136 -0.000148 -0.037864 -0.001259 14 C 0.005268 5.104509 0.365217 0.372899 0.346493 -0.032547 15 H -0.000136 0.365217 0.560523 -0.032488 -0.032549 -0.007104 16 H -0.000148 0.372899 -0.032488 0.567941 -0.029490 0.003893 17 C -0.037864 0.346493 -0.032549 -0.029490 5.104343 0.365220 18 H -0.001259 -0.032547 -0.007104 0.003893 0.365220 0.560451 19 H -0.002720 -0.029496 0.003898 -0.010408 0.372902 -0.032477 20 H -0.005612 -0.000187 0.000020 -0.000015 0.003597 -0.000187 21 H -0.000135 0.003599 -0.000187 0.000599 -0.000187 0.000020 22 H -0.003778 0.000065 -0.000017 0.000013 0.005185 0.000076 23 H -0.000137 0.005184 0.000077 -0.000161 0.000064 -0.000017 19 20 21 22 23 1 C -0.000050 0.000014 -0.000129 0.003777 -0.027517 2 C 0.000164 0.000029 0.003315 -0.029537 0.357874 3 C 0.005720 0.003315 0.000028 0.357890 -0.029535 4 C 0.000108 -0.000129 0.000014 -0.027499 0.003778 5 O 0.000025 0.000001 0.000001 0.002007 0.002010 6 O -0.000005 0.000001 0.000000 -0.000768 -0.000039 7 O -0.000001 0.000000 0.000001 -0.000039 -0.000763 8 C -0.003863 0.371876 -0.047991 -0.003485 0.000241 9 C -0.031182 -0.046699 0.005921 -0.024971 0.002515 10 C 0.001414 0.005921 -0.046704 0.002515 -0.024961 11 C 0.001960 -0.047988 0.371880 0.000244 -0.003484 12 H -0.000148 -0.000135 -0.005612 -0.000137 -0.003768 13 H -0.002720 -0.005612 -0.000135 -0.003778 -0.000137 14 C -0.029496 -0.000187 0.003599 0.000065 0.005184 15 H 0.003898 0.000020 -0.000187 -0.000017 0.000077 16 H -0.010408 -0.000015 0.000599 0.000013 -0.000161 17 C 0.372902 0.003597 -0.000187 0.005185 0.000064 18 H -0.032477 -0.000187 0.000020 0.000076 -0.000017 19 H 0.567970 0.000602 -0.000016 -0.000161 0.000013 20 H 0.000602 0.584618 -0.007247 0.000726 -0.000014 21 H -0.000016 -0.007247 0.584619 -0.000013 0.000727 22 H -0.000161 0.000726 -0.000013 0.539449 -0.006706 23 H 0.000013 -0.000014 0.000727 -0.006706 0.539479 Mulliken charges: 1 1 C 0.623682 2 C -0.221306 3 C -0.221345 4 C 0.623780 5 O -0.446741 6 O -0.432558 7 O -0.432476 8 C -0.109131 9 C -0.133655 10 C -0.133640 11 C -0.109039 12 H 0.151507 13 H 0.151505 14 C -0.300287 15 H 0.166544 16 H 0.155759 17 C -0.300201 18 H 0.166564 19 H 0.155750 20 H 0.137491 21 H 0.137497 22 H 0.185162 23 H 0.185139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.623682 2 C -0.036167 3 C -0.036183 4 C 0.623780 5 O -0.446741 6 O -0.432558 7 O -0.432476 8 C 0.028360 9 C 0.017850 10 C 0.017867 11 C 0.028457 14 C 0.022017 17 C 0.022112 Electronic spatial extent (au): = 1803.5179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3953 Y= -0.0022 Z= -1.4200 Tot= 4.6190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.6420 YY= -82.3463 ZZ= -70.0050 XY= -0.0005 XZ= 2.1034 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9775 YY= -4.6819 ZZ= 7.6594 XY= -0.0005 XZ= 2.1034 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1441 YYY= -0.0260 ZZZ= -0.4778 XYY= 24.7020 XXY= 0.0128 XXZ= -7.2644 XZZ= -8.8078 YZZ= 0.0034 YYZ= -3.4584 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1164.9268 YYYY= -834.8155 ZZZZ= -360.6542 XXXY= -0.0302 XXXZ= -4.1767 YYYX= 0.0006 YYYZ= -0.0006 ZZZX= 5.8373 ZZZY= -0.0088 XXYY= -352.7884 XXZZ= -243.1163 YYZZ= -181.3474 XXYZ= 0.0043 YYXZ= 0.0373 ZZXY= 0.0025 N-N= 8.384529207169D+02 E-N=-3.104491729170D+03 KE= 6.076084692978D+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 -0.007269960 -0.012797651 -0.007327283 2 6 -0.000056600 -0.001085372 0.006510664 3 6 -0.000129492 0.001113306 0.006495578 4 6 -0.007194698 0.012717139 -0.007392895 5 8 0.013565638 0.000025390 0.007343044 6 8 0.006516965 -0.013244483 0.003206056 7 8 0.006535988 0.013265874 0.003187349 8 6 0.007801795 -0.017139455 0.003503913 9 6 -0.004204510 0.007373533 0.000099709 10 6 -0.004147913 -0.007411253 0.000093085 11 6 0.007802241 0.017100593 0.003530937 12 1 -0.000052760 0.008801974 -0.000091603 13 1 -0.000071598 -0.008786161 -0.000094786 14 6 -0.001655707 -0.007493218 -0.006640677 15 1 0.006301952 0.003441185 0.003994852 16 1 -0.005833603 0.003543792 0.005015108 17 6 -0.001656778 0.007548077 -0.006670991 18 1 0.006283601 -0.003451327 0.003984364 19 1 -0.005835222 -0.003544605 0.005039934 20 1 -0.008450316 -0.006284166 -0.003918683 21 1 -0.008445840 0.006289792 -0.003901921 22 1 0.000121515 -0.004061217 -0.007981661 23 1 0.000075302 0.004078254 -0.007984091 ------------------------------------------------------------------- Cartesian Forces: Max 0.017139455 RMS 0.006863846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019869168 RMS 0.003657836 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 --- 0.00350 0.00555 0.00792 0.00855 0.01221 Eigenvalues --- 0.01302 0.01702 0.01948 0.01967 0.02818 Eigenvalues --- 0.03096 0.03549 0.04147 0.04411 0.04449 Eigenvalues --- 0.04935 0.04975 0.05132 0.05148 0.05426 Eigenvalues --- 0.05652 0.06461 0.07545 0.07717 0.07737 Eigenvalues --- 0.07935 0.08317 0.08688 0.09252 0.10631 Eigenvalues --- 0.12053 0.15580 0.15999 0.16001 0.19074 Eigenvalues --- 0.21992 0.23662 0.23966 0.24994 0.24995 Eigenvalues --- 0.25645 0.25688 0.27364 0.27471 0.27870 Eigenvalues --- 0.29479 0.30085 0.30597 0.35607 0.35608 Eigenvalues --- 0.35824 0.35827 0.35884 0.35885 0.36021 Eigenvalues --- 0.36024 0.37071 0.37072 0.44199 0.46978 Eigenvalues --- 0.55446 1.10332 1.10349 RFO step: Lambda=-5.29637930D-03 EMin= 3.50480103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02638124 RMS(Int)= 0.00019360 Iteration 2 RMS(Cart)= 0.00025460 RMS(Int)= 0.00003690 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86526 0.00489 0.00000 0.01467 0.01468 2.87994 R2 2.61581 0.00508 0.00000 0.01242 0.01237 2.62819 R3 2.24759 0.01508 0.00000 0.01360 0.01360 2.26119 R4 2.90132 0.00486 0.00000 0.00734 0.00743 2.90875 R5 2.93466 0.00657 0.00000 0.02169 0.02171 2.95637 R6 2.04261 0.00893 0.00000 0.02454 0.02454 2.06715 R7 2.86505 0.00494 0.00000 0.01483 0.01484 2.87989 R8 2.93448 0.00663 0.00000 0.02189 0.02190 2.95639 R9 2.04264 0.00892 0.00000 0.02451 0.02451 2.06715 R10 2.61560 0.00511 0.00000 0.01248 0.01244 2.62804 R11 2.24765 0.01506 0.00000 0.01358 0.01358 2.26123 R12 2.86570 -0.00081 0.00000 0.00202 0.00199 2.86769 R13 2.49328 0.01987 0.00000 0.03726 0.03720 2.53049 R14 2.02438 0.01124 0.00000 0.02988 0.02988 2.05426 R15 2.04049 0.00879 0.00000 0.02404 0.02404 2.06453 R16 2.93358 0.00298 0.00000 0.00840 0.00840 2.94199 R17 2.86557 -0.00078 0.00000 0.00216 0.00213 2.86770 R18 2.04045 0.00880 0.00000 0.02408 0.02408 2.06452 R19 2.93373 0.00296 0.00000 0.00824 0.00824 2.94198 R20 2.02439 0.01123 0.00000 0.02987 0.02987 2.05426 R21 2.04699 0.00817 0.00000 0.02261 0.02261 2.06960 R22 2.04357 0.00840 0.00000 0.02310 0.02310 2.06666 R23 2.94526 0.00202 0.00000 0.00025 0.00027 2.94553 R24 2.04701 0.00816 0.00000 0.02257 0.02257 2.06958 R25 2.04353 0.00841 0.00000 0.02313 0.02313 2.06666 A1 1.90016 0.00491 0.00000 0.01676 0.01681 1.91696 A2 2.25349 -0.00118 0.00000 -0.00328 -0.00333 2.25016 A3 2.12935 -0.00373 0.00000 -0.01328 -0.01333 2.11602 A4 1.82771 -0.00154 0.00000 -0.00502 -0.00510 1.82262 A5 1.94323 0.00257 0.00000 0.02904 0.02902 1.97226 A6 1.89774 -0.00116 0.00000 -0.01282 -0.01281 1.88493 A7 1.91639 0.00013 0.00000 -0.00099 -0.00103 1.91537 A8 1.96484 0.00119 0.00000 -0.00005 -0.00016 1.96468 A9 1.91296 -0.00110 0.00000 -0.00906 -0.00898 1.90398 A10 1.82777 -0.00155 0.00000 -0.00504 -0.00512 1.82265 A11 1.91649 0.00012 0.00000 -0.00103 -0.00107 1.91542 A12 1.96488 0.00119 0.00000 -0.00012 -0.00023 1.96466 A13 1.94312 0.00259 0.00000 0.02924 0.02922 1.97234 A14 1.89809 -0.00118 0.00000 -0.01321 -0.01320 1.88489 A15 1.91255 -0.00109 0.00000 -0.00875 -0.00867 1.90389 A16 1.90027 0.00489 0.00000 0.01668 0.01674 1.91700 A17 2.25332 -0.00115 0.00000 -0.00320 -0.00324 2.25008 A18 2.12941 -0.00373 0.00000 -0.01332 -0.01337 2.11605 A19 1.96887 -0.00671 0.00000 -0.02335 -0.02333 1.94554 A20 2.00226 -0.00177 0.00000 -0.00439 -0.00439 1.99787 A21 2.11234 0.00093 0.00000 0.00243 0.00243 2.11477 A22 2.16851 0.00084 0.00000 0.00192 0.00192 2.17043 A23 1.86171 0.00075 0.00000 -0.00328 -0.00325 1.85846 A24 1.91724 -0.00012 0.00000 -0.00128 -0.00128 1.91596 A25 1.89561 -0.00004 0.00000 0.01113 0.01109 1.90670 A26 1.97242 -0.00096 0.00000 -0.00076 -0.00080 1.97162 A27 1.87625 -0.00012 0.00000 -0.00371 -0.00369 1.87256 A28 1.93751 0.00053 0.00000 -0.00162 -0.00161 1.93590 A29 1.86159 0.00074 0.00000 -0.00318 -0.00314 1.85845 A30 1.91741 -0.00013 0.00000 -0.00141 -0.00141 1.91600 A31 1.89537 -0.00002 0.00000 0.01119 0.01116 1.90652 A32 1.97244 -0.00095 0.00000 -0.00071 -0.00074 1.97169 A33 1.87646 -0.00012 0.00000 -0.00374 -0.00372 1.87274 A34 1.93746 0.00052 0.00000 -0.00167 -0.00167 1.93579 A35 2.00214 -0.00175 0.00000 -0.00425 -0.00426 1.99789 A36 2.16854 0.00083 0.00000 0.00186 0.00186 2.17039 A37 2.11243 0.00092 0.00000 0.00236 0.00236 2.11479 A38 1.92188 -0.00032 0.00000 -0.00052 -0.00052 1.92137 A39 1.89460 -0.00021 0.00000 0.00260 0.00260 1.89719 A40 1.90875 0.00108 0.00000 0.00182 0.00179 1.91054 A41 1.87224 -0.00036 0.00000 -0.00918 -0.00918 1.86306 A42 1.94019 -0.00075 0.00000 0.00077 0.00078 1.94096 A43 1.92545 0.00054 0.00000 0.00442 0.00441 1.92987 A44 1.90846 0.00110 0.00000 0.00207 0.00203 1.91049 A45 1.92221 -0.00033 0.00000 -0.00070 -0.00069 1.92152 A46 1.89428 -0.00021 0.00000 0.00280 0.00278 1.89707 A47 1.94027 -0.00076 0.00000 0.00067 0.00068 1.94095 A48 1.92541 0.00054 0.00000 0.00441 0.00440 1.92981 A49 1.87249 -0.00036 0.00000 -0.00933 -0.00933 1.86316 D1 0.00116 -0.00012 0.00000 -0.00388 -0.00393 -0.00278 D2 2.07109 0.00044 0.00000 0.00686 0.00688 2.07797 D3 -2.10279 -0.00008 0.00000 0.00541 0.00532 -2.09747 D4 -3.11949 -0.00029 0.00000 -0.01434 -0.01438 -3.13387 D5 -1.04955 0.00028 0.00000 -0.00360 -0.00356 -1.05312 D6 1.05975 -0.00024 0.00000 -0.00505 -0.00513 1.05462 D7 -0.00244 0.00024 0.00000 0.00727 0.00724 0.00479 D8 3.11999 0.00042 0.00000 0.01694 0.01685 3.13683 D9 0.00037 -0.00001 0.00000 -0.00038 -0.00038 -0.00001 D10 2.08834 0.00222 0.00000 0.03069 0.03064 2.11898 D11 -2.05889 0.00173 0.00000 0.01863 0.01862 -2.04027 D12 -2.08765 -0.00223 0.00000 -0.03125 -0.03120 -2.11886 D13 0.00032 0.00001 0.00000 -0.00018 -0.00018 0.00013 D14 2.13627 -0.00048 0.00000 -0.01224 -0.01220 2.12407 D15 2.05915 -0.00173 0.00000 -0.01887 -0.01886 2.04029 D16 -2.13607 0.00051 0.00000 0.01220 0.01216 -2.12391 D17 -0.00011 0.00002 0.00000 0.00014 0.00014 0.00003 D18 -2.97846 -0.00130 0.00000 -0.01807 -0.01817 -2.99662 D19 1.16116 -0.00053 0.00000 -0.01441 -0.01449 1.14667 D20 -0.96082 -0.00107 0.00000 -0.01855 -0.01864 -0.97946 D21 -0.96250 -0.00160 0.00000 -0.00781 -0.00779 -0.97029 D22 -3.10606 -0.00083 0.00000 -0.00415 -0.00411 -3.11018 D23 1.05514 -0.00137 0.00000 -0.00828 -0.00826 1.04688 D24 1.20437 -0.00076 0.00000 -0.01467 -0.01468 1.18969 D25 -0.93919 0.00000 0.00000 -0.01101 -0.01101 -0.95020 D26 -3.06118 -0.00054 0.00000 -0.01515 -0.01515 -3.07633 D27 -0.00178 0.00014 0.00000 0.00453 0.00458 0.00280 D28 3.11930 0.00028 0.00000 0.01375 0.01379 3.13309 D29 -2.07181 -0.00041 0.00000 -0.00626 -0.00627 -2.07808 D30 1.04928 -0.00028 0.00000 0.00297 0.00293 1.05221 D31 2.10243 0.00009 0.00000 -0.00506 -0.00497 2.09746 D32 -1.05968 0.00022 0.00000 0.00416 0.00424 -1.05543 D33 0.96191 0.00161 0.00000 0.00822 0.00820 0.97011 D34 3.10543 0.00084 0.00000 0.00450 0.00447 3.10990 D35 -1.05566 0.00139 0.00000 0.00875 0.00872 -1.04694 D36 2.97793 0.00130 0.00000 0.01854 0.01864 2.99657 D37 -1.16173 0.00053 0.00000 0.01483 0.01491 -1.14683 D38 0.96036 0.00108 0.00000 0.01907 0.01916 0.97952 D39 -1.20480 0.00077 0.00000 0.01498 0.01499 -1.18981 D40 0.93872 0.00000 0.00000 0.01126 0.01126 0.94998 D41 3.06081 0.00055 0.00000 0.01551 0.01552 3.07633 D42 0.00269 -0.00025 0.00000 -0.00752 -0.00750 -0.00480 D43 -3.12013 -0.00040 0.00000 -0.01607 -0.01598 -3.13611 D44 -1.01548 -0.00042 0.00000 -0.00652 -0.00650 -1.02197 D45 -3.12408 -0.00020 0.00000 -0.00227 -0.00225 -3.12633 D46 1.01505 -0.00016 0.00000 0.00290 0.00290 1.01795 D47 2.13868 -0.00019 0.00000 -0.00326 -0.00324 2.13543 D48 0.03008 0.00003 0.00000 0.00100 0.00100 0.03108 D49 -2.11398 0.00008 0.00000 0.00616 0.00616 -2.10783 D50 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D51 -3.12878 0.00024 0.00000 0.00345 0.00344 -3.12534 D52 3.12850 -0.00024 0.00000 -0.00323 -0.00322 3.12529 D53 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D54 1.05017 -0.00078 0.00000 -0.00663 -0.00664 1.04353 D55 -1.08676 -0.00034 0.00000 -0.00837 -0.00837 -1.09514 D56 -3.13185 0.00041 0.00000 0.00164 0.00164 -3.13021 D57 -0.95796 -0.00157 0.00000 -0.00649 -0.00650 -0.96446 D58 -3.09489 -0.00113 0.00000 -0.00824 -0.00824 -3.10313 D59 1.14321 -0.00039 0.00000 0.00178 0.00177 1.14498 D60 -3.12337 -0.00063 0.00000 -0.00200 -0.00200 -3.12538 D61 1.02288 -0.00019 0.00000 -0.00374 -0.00374 1.01914 D62 -1.02221 0.00056 0.00000 0.00627 0.00627 -1.01594 D63 1.01570 0.00042 0.00000 0.00625 0.00623 1.02193 D64 -2.13832 0.00019 0.00000 0.00307 0.00305 -2.13527 D65 3.12444 0.00019 0.00000 0.00194 0.00193 3.12637 D66 -0.02958 -0.00004 0.00000 -0.00124 -0.00125 -0.03083 D67 -1.01459 0.00014 0.00000 -0.00329 -0.00329 -1.01788 D68 2.11457 -0.00009 0.00000 -0.00647 -0.00646 2.10811 D69 1.08598 0.00033 0.00000 0.00837 0.00836 1.09434 D70 3.13077 -0.00041 0.00000 -0.00148 -0.00148 3.12929 D71 -1.05084 0.00077 0.00000 0.00655 0.00656 -1.04428 D72 3.09395 0.00112 0.00000 0.00837 0.00838 3.10233 D73 -1.14444 0.00039 0.00000 -0.00147 -0.00147 -1.14591 D74 0.95714 0.00156 0.00000 0.00656 0.00657 0.96371 D75 -1.02369 0.00019 0.00000 0.00389 0.00388 -1.01980 D76 1.02110 -0.00055 0.00000 -0.00596 -0.00596 1.01515 D77 3.12269 0.00063 0.00000 0.00207 0.00208 3.12476 D78 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D79 2.12665 -0.00017 0.00000 0.00090 0.00089 2.12754 D80 -2.08147 -0.00076 0.00000 -0.00746 -0.00747 -2.08894 D81 -2.12527 0.00017 0.00000 -0.00112 -0.00112 -2.12639 D82 0.00082 0.00000 0.00000 -0.00017 -0.00017 0.00065 D83 2.07589 -0.00059 0.00000 -0.00853 -0.00853 2.06735 D84 2.08318 0.00075 0.00000 0.00698 0.00699 2.09017 D85 -2.07391 0.00058 0.00000 0.00793 0.00793 -2.06598 D86 0.00115 -0.00001 0.00000 -0.00043 -0.00043 0.00073 Item Value Threshold Converged? Maximum Force 0.019869 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.106324 0.001800 NO RMS Displacement 0.026425 0.001200 NO Predicted change in Energy=-2.709759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460784 1.149022 -0.217180 2 6 0 0.123341 0.769852 -0.841722 3 6 0 0.122918 -0.769392 -0.842202 4 6 0 1.460127 -1.149722 -0.217932 5 8 0 2.168384 -0.000708 0.117009 6 8 0 1.905944 -2.238819 -0.001248 7 8 0 1.907601 2.237670 -0.000422 8 6 0 -2.336896 -0.668656 -0.650757 9 6 0 -1.104202 -1.297846 -0.028307 10 6 0 -1.103395 1.298390 -0.027323 11 6 0 -2.336503 0.670421 -0.650194 12 1 0 -1.121669 2.390424 -0.053412 13 1 0 -1.123146 -2.389848 -0.055374 14 6 0 -1.008959 0.779023 1.437275 15 1 0 -0.108581 1.174528 1.919281 16 1 0 -1.863225 1.163641 2.001482 17 6 0 -1.009887 -0.779685 1.436733 18 1 0 -0.110298 -1.176582 1.919045 19 1 0 -1.865037 -1.163618 2.000062 20 1 0 -3.144640 -1.281732 -1.042428 21 1 0 -3.143852 1.284264 -1.041468 22 1 0 0.089833 -1.188852 -1.851927 23 1 0 0.090455 1.189990 -1.851175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524000 0.000000 3 C 2.420919 1.539244 0.000000 4 C 2.298744 2.420925 1.523973 0.000000 5 O 1.390776 2.386448 2.386398 1.390701 0.000000 6 O 3.423779 3.596690 2.458781 1.196594 2.256547 7 O 1.196572 2.458833 3.596680 3.423736 2.256575 8 C 4.232531 2.856315 2.469308 3.851772 4.618784 9 C 3.549928 2.538480 1.564452 2.575593 3.523281 10 C 2.575533 1.564442 2.538423 3.549821 3.523213 11 C 3.851746 2.469291 2.856340 4.232514 4.618769 12 H 2.870011 2.190373 3.486491 4.384675 4.070750 13 H 4.384801 3.486514 2.190354 2.870128 4.070857 14 C 2.995622 2.544801 2.979051 3.543466 3.527973 15 H 2.651043 2.800123 3.384997 3.525715 3.132720 16 H 3.996462 3.490748 3.970883 4.617587 4.600089 17 C 3.543946 2.979367 2.544974 2.995966 3.528439 18 H 3.527066 3.386005 2.800835 2.652098 3.134072 19 H 4.617959 3.970855 3.490822 3.997049 4.600732 20 H 5.272526 3.863803 3.313535 4.679861 5.586908 21 H 4.679788 3.313467 3.863806 5.272488 5.586867 22 H 3.165053 2.204124 1.093887 2.132881 3.099802 23 H 2.132937 1.093889 2.204146 3.165081 3.099887 6 7 8 9 10 6 O 0.000000 7 O 4.476489 0.000000 8 C 4.570445 5.185115 0.000000 9 C 3.153909 4.644525 1.517517 0.000000 10 C 4.644206 3.154214 2.404052 2.596237 0.000000 11 C 5.184898 4.570656 1.339077 2.404035 1.517521 12 H 5.531641 3.033582 3.345380 3.688397 1.092498 13 H 3.033336 5.531941 2.188646 1.092501 3.688398 14 C 4.435468 3.563838 2.866892 2.543696 1.556826 15 H 4.404280 2.980020 3.868826 3.301060 2.189581 16 H 5.458415 4.402304 3.258228 3.279494 2.170610 17 C 3.563556 4.436392 2.476064 1.556833 2.543737 18 H 2.980118 4.406062 3.437966 2.189688 3.301527 19 H 4.402453 5.459257 2.737604 2.170522 3.279004 20 H 5.244852 6.244766 1.087069 2.278615 3.442986 21 H 6.244567 5.244992 2.148891 3.442959 2.278630 22 H 2.797446 4.298070 2.757249 2.182473 3.307469 23 H 4.298252 2.797310 3.284448 3.307474 2.182536 11 12 13 14 15 11 C 0.000000 12 H 2.188694 0.000000 13 H 3.345339 4.780272 0.000000 14 C 2.476226 2.198059 3.504681 0.000000 15 H 3.438018 2.529085 4.199212 1.095187 0.000000 16 H 2.738366 2.505492 4.172009 1.093632 1.756602 17 C 2.866702 3.504656 2.198144 1.558708 2.205482 18 H 3.868902 4.199642 2.529073 2.205467 2.351111 19 H 3.257274 4.171398 2.505765 2.196236 2.925506 20 H 2.148914 4.307585 2.507715 3.867399 4.901284 21 H 1.087066 2.507801 4.307521 3.310167 4.241574 22 H 3.284534 4.184927 2.478167 3.987321 4.454991 23 H 2.757251 2.478354 4.184850 3.491634 3.775738 16 17 18 19 20 16 H 0.000000 17 C 2.196279 0.000000 18 H 2.925097 1.095177 0.000000 19 H 2.327260 1.093629 1.756656 0.000000 20 H 4.109412 3.309904 4.241298 3.302738 0.000000 21 H 3.303650 3.867192 4.901312 4.108333 2.565997 22 H 4.919087 3.491717 3.776299 4.319718 3.335525 23 H 4.319783 3.987569 4.455954 4.918886 4.150822 21 22 23 21 H 0.000000 22 H 4.150888 0.000000 23 H 3.335454 2.378843 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 -1.451982 -1.149215 -0.182250 2 6 0 -0.126564 -0.769742 -0.831744 3 6 0 -0.126348 0.769502 -0.831914 4 6 0 -1.451635 1.149529 -0.182539 5 8 0 -2.153323 0.000352 0.165419 6 8 0 -1.893440 2.238523 0.042712 7 8 0 -1.894506 -2.237967 0.042645 8 6 0 2.336643 0.669054 -0.686763 9 6 0 1.115787 1.297954 -0.041122 10 6 0 1.115332 -1.298283 -0.040658 11 6 0 2.336433 -0.670024 -0.686470 12 1 0 1.133253 -2.390309 -0.067312 13 1 0 1.134078 2.389963 -0.068314 14 6 0 1.048377 -0.779227 1.425563 15 1 0 0.157270 -1.174950 1.924328 16 1 0 1.913148 -1.163847 1.973533 17 6 0 1.049095 0.779481 1.425326 18 1 0 0.158680 1.176160 1.924545 19 1 0 1.914633 1.163412 1.972559 20 1 0 3.136803 1.282316 -1.093422 21 1 0 3.136363 -1.283680 -1.092977 22 1 0 -0.112303 1.189174 -1.841996 23 1 0 -0.112605 -1.189669 -1.841724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2706810 0.9044440 0.6726103 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 831.8630772291 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= 7.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000081 -0.006522 -0.000061 Ang= -0.75 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) = -612.755700191 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -0.001865732 -0.000699784 -0.001378240 2 6 0.000240031 0.000346762 0.002292087 3 6 0.000237657 -0.000347363 0.002259068 4 6 -0.001914976 0.000656357 -0.001273138 5 8 0.000619675 0.000022180 0.000445928 6 8 0.000315502 -0.001979258 0.000185943 7 8 0.000302085 0.001996421 0.000226613 8 6 0.000913941 -0.000544790 -0.000077792 9 6 -0.001220549 0.001200710 -0.000230050 10 6 -0.001218755 -0.001206979 -0.000231404 11 6 0.000910824 0.000549865 -0.000081721 12 1 0.000242997 0.000102571 -0.000003925 13 1 0.000245765 -0.000099984 0.000007819 14 6 0.000335657 -0.001851780 -0.001357039 15 1 0.000484502 0.000369741 0.000168734 16 1 0.000060774 0.000492389 0.000059245 17 6 0.000348301 0.001858855 -0.001366286 18 1 0.000488696 -0.000376246 0.000165153 19 1 0.000066147 -0.000497928 0.000064983 20 1 0.000005122 0.000582756 0.000020490 21 1 0.000002240 -0.000578385 0.000025534 22 1 0.000197764 -0.000556052 0.000035561 23 1 0.000202332 0.000559941 0.000042435 ------------------------------------------------------------------- Cartesian Forces: Max 0.002292087 RMS 0.000876279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001970446 RMS 0.000472577 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.56D-03 DEPred=-2.71D-03 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5248D-01 Trust test= 9.44D-01 RLast= 1.51D-01 DXMaxT set to 4.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00552 0.00791 0.00852 0.01221 Eigenvalues --- 0.01289 0.01717 0.01936 0.01976 0.02830 Eigenvalues --- 0.03064 0.03511 0.04141 0.04400 0.04447 Eigenvalues --- 0.04913 0.04947 0.05161 0.05176 0.05460 Eigenvalues --- 0.05668 0.06367 0.07544 0.07742 0.07745 Eigenvalues --- 0.07865 0.08259 0.08789 0.09246 0.10530 Eigenvalues --- 0.12077 0.15780 0.15985 0.16007 0.19075 Eigenvalues --- 0.22200 0.23738 0.24128 0.24998 0.25082 Eigenvalues --- 0.25572 0.25689 0.27371 0.27897 0.28053 Eigenvalues --- 0.29473 0.30170 0.30954 0.35180 0.35607 Eigenvalues --- 0.35826 0.35839 0.35884 0.35899 0.36022 Eigenvalues --- 0.36063 0.37071 0.37584 0.43836 0.46931 Eigenvalues --- 0.55779 1.08122 1.10340 RFO step: Lambda=-1.58243767D-04 EMin= 3.50195318D-03 Quartic linear search produced a step of -0.01973. Iteration 1 RMS(Cart)= 0.00608720 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87994 -0.00146 -0.00029 -0.00413 -0.00442 2.87552 R2 2.62819 0.00119 -0.00024 0.00348 0.00324 2.63142 R3 2.26119 0.00197 -0.00027 0.00243 0.00217 2.26336 R4 2.90875 0.00037 -0.00015 0.00204 0.00188 2.91063 R5 2.95637 -0.00160 -0.00043 -0.00417 -0.00461 2.95176 R6 2.06715 0.00017 -0.00048 0.00169 0.00121 2.06836 R7 2.87989 -0.00145 -0.00029 -0.00408 -0.00438 2.87551 R8 2.95639 -0.00161 -0.00043 -0.00421 -0.00465 2.95174 R9 2.06715 0.00017 -0.00048 0.00170 0.00122 2.06837 R10 2.62804 0.00122 -0.00025 0.00354 0.00329 2.63133 R11 2.26123 0.00195 -0.00027 0.00242 0.00215 2.26339 R12 2.86769 -0.00086 -0.00004 -0.00310 -0.00314 2.86455 R13 2.53049 -0.00037 -0.00073 0.00071 -0.00002 2.53047 R14 2.05426 -0.00034 -0.00059 0.00060 0.00001 2.05427 R15 2.06453 0.00010 -0.00047 0.00146 0.00099 2.06552 R16 2.94199 -0.00106 -0.00017 -0.00339 -0.00355 2.93844 R17 2.86770 -0.00086 -0.00004 -0.00314 -0.00319 2.86451 R18 2.06452 0.00010 -0.00047 0.00147 0.00100 2.06552 R19 2.94198 -0.00105 -0.00016 -0.00336 -0.00352 2.93846 R20 2.05426 -0.00034 -0.00059 0.00061 0.00002 2.05427 R21 2.06960 0.00061 -0.00045 0.00280 0.00235 2.07196 R22 2.06666 0.00016 -0.00046 0.00159 0.00113 2.06780 R23 2.94553 -0.00111 -0.00001 -0.00411 -0.00411 2.94142 R24 2.06958 0.00061 -0.00045 0.00281 0.00236 2.07195 R25 2.06666 0.00016 -0.00046 0.00159 0.00113 2.06779 A1 1.91696 -0.00034 -0.00033 -0.00075 -0.00109 1.91587 A2 2.25016 -0.00039 0.00007 -0.00159 -0.00153 2.24863 A3 2.11602 0.00072 0.00026 0.00227 0.00253 2.11854 A4 1.82262 0.00039 0.00010 0.00096 0.00106 1.82368 A5 1.97226 -0.00009 -0.00057 0.00184 0.00127 1.97352 A6 1.88493 -0.00028 0.00025 -0.00464 -0.00439 1.88055 A7 1.91537 -0.00008 0.00002 -0.00017 -0.00016 1.91521 A8 1.96468 0.00010 0.00000 0.00404 0.00405 1.96874 A9 1.90398 -0.00004 0.00018 -0.00182 -0.00164 1.90234 A10 1.82265 0.00039 0.00010 0.00092 0.00102 1.82367 A11 1.91542 -0.00007 0.00002 -0.00020 -0.00019 1.91523 A12 1.96466 0.00010 0.00000 0.00404 0.00405 1.96871 A13 1.97234 -0.00010 -0.00058 0.00161 0.00104 1.97338 A14 1.88489 -0.00027 0.00026 -0.00446 -0.00420 1.88069 A15 1.90389 -0.00004 0.00017 -0.00170 -0.00153 1.90236 A16 1.91700 -0.00035 -0.00033 -0.00076 -0.00110 1.91591 A17 2.25008 -0.00038 0.00006 -0.00155 -0.00149 2.24859 A18 2.11605 0.00072 0.00026 0.00227 0.00253 2.11857 A19 1.94554 -0.00010 0.00046 -0.00039 0.00007 1.94561 A20 1.99787 -0.00001 0.00009 0.00003 0.00011 1.99798 A21 2.11477 0.00049 -0.00005 0.00296 0.00292 2.11769 A22 2.17043 -0.00048 -0.00004 -0.00302 -0.00305 2.16738 A23 1.85846 0.00018 0.00006 0.00035 0.00044 1.85890 A24 1.91596 -0.00004 0.00003 -0.00141 -0.00139 1.91456 A25 1.90670 -0.00077 -0.00022 -0.00751 -0.00774 1.89897 A26 1.97162 -0.00003 0.00002 0.00218 0.00219 1.97381 A27 1.87256 0.00051 0.00007 0.00612 0.00619 1.87875 A28 1.93590 0.00012 0.00003 0.00003 0.00004 1.93593 A29 1.85845 0.00019 0.00006 0.00027 0.00035 1.85880 A30 1.91600 -0.00004 0.00003 -0.00143 -0.00142 1.91458 A31 1.90652 -0.00077 -0.00022 -0.00729 -0.00752 1.89901 A32 1.97169 -0.00003 0.00001 0.00209 0.00210 1.97379 A33 1.87274 0.00051 0.00007 0.00600 0.00607 1.87881 A34 1.93579 0.00013 0.00003 0.00013 0.00014 1.93593 A35 1.99789 -0.00001 0.00008 -0.00002 0.00006 1.99794 A36 2.17039 -0.00048 -0.00004 -0.00297 -0.00300 2.16739 A37 2.11479 0.00049 -0.00005 0.00297 0.00292 2.11772 A38 1.92137 -0.00017 0.00001 -0.00274 -0.00273 1.91863 A39 1.89719 -0.00017 -0.00005 -0.00057 -0.00063 1.89656 A40 1.91054 0.00012 -0.00004 0.00081 0.00077 1.91130 A41 1.86306 -0.00007 0.00018 -0.00213 -0.00195 1.86111 A42 1.94096 0.00025 -0.00002 -0.00005 -0.00006 1.94091 A43 1.92987 0.00003 -0.00009 0.00459 0.00450 1.93437 A44 1.91049 0.00012 -0.00004 0.00082 0.00077 1.91126 A45 1.92152 -0.00017 0.00001 -0.00282 -0.00281 1.91871 A46 1.89707 -0.00017 -0.00005 -0.00053 -0.00059 1.89648 A47 1.94095 0.00026 -0.00001 -0.00003 -0.00004 1.94092 A48 1.92981 0.00003 -0.00009 0.00464 0.00455 1.93436 A49 1.86316 -0.00007 0.00018 -0.00217 -0.00199 1.86117 D1 -0.00278 -0.00003 0.00008 -0.00314 -0.00306 -0.00584 D2 2.07797 0.00008 -0.00014 -0.00176 -0.00190 2.07607 D3 -2.09747 -0.00022 -0.00010 -0.00607 -0.00617 -2.10365 D4 -3.13387 0.00005 0.00028 0.00430 0.00458 -3.12929 D5 -1.05312 0.00016 0.00007 0.00568 0.00574 -1.04738 D6 1.05462 -0.00013 0.00010 0.00137 0.00147 1.05609 D7 0.00479 0.00004 -0.00014 0.00477 0.00462 0.00942 D8 3.13683 -0.00004 -0.00033 -0.00203 -0.00237 3.13446 D9 -0.00001 0.00001 0.00001 0.00055 0.00056 0.00055 D10 2.11898 0.00008 -0.00060 0.00288 0.00228 2.12125 D11 -2.04027 0.00005 -0.00037 0.00331 0.00294 -2.03733 D12 -2.11886 -0.00007 0.00062 -0.00209 -0.00147 -2.12033 D13 0.00013 0.00000 0.00000 0.00024 0.00025 0.00038 D14 2.12407 -0.00003 0.00024 0.00067 0.00091 2.12498 D15 2.04029 -0.00004 0.00037 -0.00239 -0.00201 2.03827 D16 -2.12391 0.00003 -0.00024 -0.00006 -0.00030 -2.12420 D17 0.00003 0.00000 0.00000 0.00037 0.00037 0.00040 D18 -2.99662 -0.00033 0.00036 -0.00230 -0.00194 -2.99857 D19 1.14667 -0.00038 0.00029 -0.00417 -0.00388 1.14280 D20 -0.97946 -0.00001 0.00037 0.00125 0.00161 -0.97785 D21 -0.97029 0.00006 0.00015 -0.00010 0.00005 -0.97024 D22 -3.11018 0.00001 0.00008 -0.00197 -0.00188 -3.11206 D23 1.04688 0.00037 0.00016 0.00345 0.00360 1.05048 D24 1.18969 0.00011 0.00029 0.00363 0.00392 1.19361 D25 -0.95020 0.00006 0.00022 0.00176 0.00198 -0.94821 D26 -3.07633 0.00042 0.00030 0.00718 0.00747 -3.06886 D27 0.00280 0.00001 -0.00009 0.00218 0.00210 0.00490 D28 3.13309 -0.00003 -0.00027 -0.00238 -0.00265 3.13044 D29 -2.07808 -0.00009 0.00012 0.00100 0.00113 -2.07695 D30 1.05221 -0.00014 -0.00006 -0.00357 -0.00362 1.04859 D31 2.09746 0.00020 0.00010 0.00518 0.00528 2.10274 D32 -1.05543 0.00015 -0.00008 0.00062 0.00053 -1.05490 D33 0.97011 -0.00006 -0.00016 -0.00028 -0.00044 0.96967 D34 3.10990 0.00000 -0.00009 0.00175 0.00167 3.11156 D35 -1.04694 -0.00037 -0.00017 -0.00391 -0.00407 -1.05101 D36 2.99657 0.00032 -0.00037 0.00171 0.00134 2.99791 D37 -1.14683 0.00038 -0.00029 0.00374 0.00344 -1.14338 D38 0.97952 0.00001 -0.00038 -0.00192 -0.00229 0.97723 D39 -1.18981 -0.00011 -0.00030 -0.00406 -0.00436 -1.19417 D40 0.94998 -0.00005 -0.00022 -0.00203 -0.00225 0.94773 D41 3.07633 -0.00042 -0.00031 -0.00769 -0.00799 3.06834 D42 -0.00480 -0.00003 0.00015 -0.00439 -0.00424 -0.00904 D43 -3.13611 0.00002 0.00032 -0.00020 0.00012 -3.13599 D44 -1.02197 0.00003 0.00013 -0.00002 0.00011 -1.02187 D45 -3.12633 -0.00002 0.00004 0.00019 0.00024 -3.12609 D46 1.01795 -0.00052 -0.00006 -0.00553 -0.00560 1.01236 D47 2.13543 0.00017 0.00006 0.00143 0.00150 2.13693 D48 0.03108 0.00011 -0.00002 0.00165 0.00163 0.03271 D49 -2.10783 -0.00038 -0.00012 -0.00408 -0.00420 -2.11203 D50 0.00008 0.00000 0.00000 0.00005 0.00005 0.00013 D51 -3.12534 0.00014 -0.00007 0.00152 0.00145 -3.12389 D52 3.12529 -0.00013 0.00006 -0.00139 -0.00132 3.12396 D53 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00006 D54 1.04353 0.00049 0.00013 0.00450 0.00463 1.04816 D55 -1.09514 0.00021 0.00017 0.00584 0.00600 -1.08914 D56 -3.13021 0.00049 -0.00003 0.01034 0.01030 -3.11991 D57 -0.96446 0.00040 0.00013 0.00464 0.00479 -0.95968 D58 -3.10313 0.00011 0.00016 0.00598 0.00616 -3.09698 D59 1.14498 0.00040 -0.00003 0.01049 0.01046 1.15544 D60 -3.12538 0.00001 0.00004 -0.00217 -0.00213 -3.12750 D61 1.01914 -0.00028 0.00007 -0.00083 -0.00076 1.01838 D62 -1.01594 0.00001 -0.00012 0.00367 0.00355 -1.01239 D63 1.02193 -0.00003 -0.00012 0.00001 -0.00012 1.02181 D64 -2.13527 -0.00017 -0.00006 -0.00147 -0.00153 -2.13680 D65 3.12637 0.00002 -0.00004 -0.00035 -0.00039 3.12598 D66 -0.03083 -0.00012 0.00002 -0.00182 -0.00180 -0.03263 D67 -1.01788 0.00052 0.00006 0.00536 0.00543 -1.01244 D68 2.10811 0.00038 0.00013 0.00389 0.00402 2.11213 D69 1.09434 -0.00021 -0.00017 -0.00534 -0.00550 1.08884 D70 3.12929 -0.00049 0.00003 -0.00977 -0.00973 3.11956 D71 -1.04428 -0.00049 -0.00013 -0.00402 -0.00415 -1.04843 D72 3.10233 -0.00011 -0.00017 -0.00553 -0.00571 3.09662 D73 -1.14591 -0.00039 0.00003 -0.00997 -0.00994 -1.15585 D74 0.96371 -0.00039 -0.00013 -0.00422 -0.00436 0.95934 D75 -1.01980 0.00027 -0.00008 0.00116 0.00108 -1.01872 D76 1.01515 -0.00001 0.00012 -0.00327 -0.00315 1.01199 D77 3.12476 -0.00001 -0.00004 0.00247 0.00243 3.12719 D78 0.00051 0.00000 0.00000 -0.00025 -0.00025 0.00026 D79 2.12754 0.00003 -0.00002 -0.00326 -0.00328 2.12426 D80 -2.08894 0.00011 0.00015 -0.00300 -0.00285 -2.09179 D81 -2.12639 -0.00003 0.00002 0.00269 0.00271 -2.12368 D82 0.00065 0.00000 0.00000 -0.00033 -0.00033 0.00032 D83 2.06735 0.00008 0.00017 -0.00006 0.00010 2.06746 D84 2.09017 -0.00012 -0.00014 0.00241 0.00227 2.09244 D85 -2.06598 -0.00009 -0.00016 -0.00061 -0.00076 -2.06674 D86 0.00073 0.00000 0.00001 -0.00034 -0.00033 0.00039 Item Value Threshold Converged? Maximum Force 0.001970 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.022099 0.001800 NO RMS Displacement 0.006094 0.001200 NO Predicted change in Energy=-8.018013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455067 1.150493 -0.213692 2 6 0 0.120536 0.770263 -0.838115 3 6 0 0.120129 -0.769978 -0.838445 4 6 0 1.454118 -1.151160 -0.213457 5 8 0 2.161553 -0.000619 0.125194 6 8 0 1.896554 -2.242485 0.005228 7 8 0 1.897764 2.241452 0.006205 8 6 0 -2.337298 -0.668515 -0.654306 9 6 0 -1.107623 -1.297256 -0.029481 10 6 0 -1.106648 1.297811 -0.028442 11 6 0 -2.336840 0.670551 -0.653686 12 1 0 -1.122646 2.390425 -0.053867 13 1 0 -1.124434 -2.389834 -0.055830 14 6 0 -1.003659 0.777892 1.433404 15 1 0 -0.098021 1.173840 1.907966 16 1 0 -1.852180 1.167239 2.004158 17 6 0 -1.004468 -0.778641 1.432805 18 1 0 -0.099402 -1.175902 1.907351 19 1 0 -1.853620 -1.167538 2.002925 20 1 0 -3.146301 -1.278796 -1.047754 21 1 0 -3.145393 1.281761 -1.046616 22 1 0 0.090840 -1.193877 -1.847134 23 1 0 0.091072 1.194638 -1.846594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521660 0.000000 3 C 2.420864 1.540241 0.000000 4 C 2.301653 2.420848 1.521656 0.000000 5 O 1.392488 2.384946 2.384937 1.392442 0.000000 6 O 3.428576 3.597515 2.456776 1.197732 2.260659 7 O 1.197718 2.456789 3.597518 3.428541 2.260669 8 C 4.229061 2.853913 2.466404 3.847354 4.614473 9 C 3.548631 2.537104 1.561992 2.572491 3.520327 10 C 2.572626 1.562005 2.537093 3.548129 3.520038 11 C 3.847401 2.466304 2.854112 4.228924 4.614397 12 H 2.864887 2.187573 3.485427 4.382695 4.066340 13 H 4.383225 3.485417 2.187546 2.864977 4.066796 14 C 2.982799 2.534496 2.969865 3.531864 3.512272 15 H 2.629460 2.784170 3.371764 3.509302 3.108586 16 H 3.982087 3.482487 3.965250 4.606995 4.583061 17 C 3.532962 2.970154 2.534437 2.982214 3.512671 18 H 3.511027 3.372464 2.784307 2.629043 3.109549 19 H 4.608043 3.965334 3.482402 3.981677 4.583578 20 H 5.269695 3.861971 3.312442 4.677200 5.584161 21 H 4.677096 3.312310 3.862202 5.269608 5.584023 22 H 3.166278 2.208358 1.094532 2.128204 3.098676 23 H 2.128097 1.094528 2.208375 3.166670 3.098947 6 7 8 9 10 6 O 0.000000 7 O 4.483938 0.000000 8 C 4.564851 5.180728 0.000000 9 C 3.149562 4.642853 1.515857 0.000000 10 C 4.642635 3.149310 2.402633 2.595067 0.000000 11 C 5.180885 4.564544 1.339067 2.402680 1.515835 12 H 5.530183 3.024679 3.345598 3.687792 1.093027 13 H 3.025196 5.530493 2.189098 1.093026 3.687790 14 C 4.424206 3.549248 2.868662 2.541078 1.554966 15 H 4.389763 2.956290 3.869609 3.298380 2.186864 16 H 5.447471 4.382674 3.266920 3.280821 2.168947 17 C 3.549189 4.424828 2.478829 1.554953 2.541130 18 H 2.956267 4.391052 3.439143 2.186905 3.298651 19 H 4.382934 5.448026 2.746606 2.168873 3.280605 20 H 5.240978 6.240639 1.087074 2.278910 3.440652 21 H 6.240826 5.240504 2.147208 3.440697 2.278907 22 H 2.791313 4.301317 2.755848 2.179648 3.309098 23 H 4.301490 2.791563 3.284794 3.308822 2.179645 11 12 13 14 15 11 C 0.000000 12 H 2.189068 0.000000 13 H 3.345641 4.780260 0.000000 14 C 2.478878 2.196906 3.502412 0.000000 15 H 3.439138 2.525614 4.196402 1.096432 0.000000 16 H 2.746949 2.502773 4.174438 1.094230 1.756806 17 C 2.868591 3.502448 2.196899 1.556533 2.204452 18 H 3.869680 4.196677 2.525550 2.204454 2.349742 19 H 3.266444 4.174185 2.502837 2.198064 2.928001 20 H 2.147201 4.306528 2.511228 3.870016 4.903439 21 H 1.087074 2.511214 4.306570 3.315330 4.245902 22 H 3.285428 4.187550 2.473050 3.980921 4.443257 23 H 2.755441 2.473235 4.187210 3.482886 3.759376 16 17 18 19 20 16 H 0.000000 17 C 2.198070 0.000000 18 H 2.927783 1.096428 0.000000 19 H 2.334778 1.094228 1.756839 0.000000 20 H 4.119710 3.315234 4.245801 3.315124 0.000000 21 H 3.315530 3.869928 4.903477 4.119156 2.560557 22 H 4.917585 3.482832 3.759345 4.313302 3.335461 23 H 4.313382 3.981016 4.443854 4.917367 4.151699 21 22 23 21 H 0.000000 22 H 4.152447 0.000000 23 H 3.335006 2.388514 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 -1.448007 -1.150783 -0.186746 2 6 0 -0.122627 -0.770187 -0.830146 3 6 0 -0.122534 0.770054 -0.830248 4 6 0 -1.447519 1.150870 -0.186173 5 8 0 -2.149803 0.000134 0.162392 6 8 0 -1.887000 2.242072 0.038988 7 8 0 -1.887292 -2.241866 0.039299 8 6 0 2.337296 0.669064 -0.681314 9 6 0 1.116563 1.297460 -0.038857 10 6 0 1.116127 -1.297607 -0.038201 11 6 0 2.337117 -0.670002 -0.680891 12 1 0 1.131979 -2.390214 -0.064019 13 1 0 1.132775 2.390046 -0.065278 14 6 0 1.033965 -0.777927 1.425049 15 1 0 0.135292 -1.174131 1.912464 16 1 0 1.890646 -1.167187 1.983541 17 6 0 1.034452 0.778606 1.424675 18 1 0 0.136191 1.175611 1.912187 19 1 0 1.891598 1.167590 1.982644 20 1 0 3.140463 1.279569 -1.086207 21 1 0 3.140087 -1.280989 -1.085447 22 1 0 -0.107771 1.194109 -1.839188 23 1 0 -0.107513 -1.194405 -1.839009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2699388 0.9084562 0.6739943 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 832.4998964339 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= 7.51D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000021 0.001614 -0.000042 Ang= 0.19 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) = -612.755774892 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000978545 0.000039468 0.000335304 2 6 0.000498467 0.000061641 -0.000199064 3 6 0.000446355 -0.000053882 -0.000123329 4 6 -0.000848483 -0.000074997 0.000066311 5 8 0.000825747 0.000011313 -0.000064237 6 8 0.000117066 0.000272403 -0.000208937 7 8 0.000167967 -0.000254830 -0.000304908 8 6 0.000115163 -0.000206980 0.000112753 9 6 -0.000341426 0.000135730 -0.000177181 10 6 -0.000327616 -0.000121896 -0.000162536 11 6 0.000121708 0.000193562 0.000102468 12 1 0.000029831 -0.000222069 0.000036191 13 1 0.000026308 0.000220998 0.000036361 14 6 -0.000104396 -0.000440923 0.000195957 15 1 -0.000272034 0.000053746 -0.000069664 16 1 0.000190195 -0.000078294 0.000065084 17 6 -0.000119740 0.000450690 0.000191261 18 1 -0.000270879 -0.000055986 -0.000070001 19 1 0.000193398 0.000078596 0.000072933 20 1 0.000195106 0.000339513 0.000048447 21 1 0.000195705 -0.000339600 0.000049021 22 1 0.000082465 0.000154564 0.000039094 23 1 0.000057638 -0.000162765 0.000028674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978545 RMS 0.000269040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000444987 RMS 0.000141352 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.47D-05 DEPred=-8.02D-05 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 7.6097D-01 1.2978D-01 Trust test= 9.32D-01 RLast= 4.33D-02 DXMaxT set to 4.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00350 0.00553 0.00817 0.00857 0.01217 Eigenvalues --- 0.01314 0.01715 0.01965 0.01969 0.02833 Eigenvalues --- 0.03076 0.03506 0.04137 0.04401 0.04500 Eigenvalues --- 0.04859 0.04904 0.05132 0.05137 0.05455 Eigenvalues --- 0.05674 0.06452 0.07557 0.07650 0.07760 Eigenvalues --- 0.07868 0.08084 0.08917 0.09527 0.10543 Eigenvalues --- 0.11891 0.15575 0.15770 0.16007 0.19094 Eigenvalues --- 0.22164 0.23733 0.24083 0.24996 0.25025 Eigenvalues --- 0.25286 0.25683 0.27379 0.27900 0.28545 Eigenvalues --- 0.29477 0.29939 0.31301 0.35607 0.35785 Eigenvalues --- 0.35826 0.35848 0.35884 0.35906 0.36022 Eigenvalues --- 0.36230 0.37071 0.37691 0.43481 0.46934 Eigenvalues --- 0.55925 1.09101 1.10340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.21578486D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93236 0.06764 Iteration 1 RMS(Cart)= 0.00403059 RMS(Int)= 0.00003865 Iteration 2 RMS(Cart)= 0.00002974 RMS(Int)= 0.00002022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87552 -0.00039 0.00030 -0.00252 -0.00221 2.87331 R2 2.63142 0.00013 -0.00022 0.00139 0.00118 2.63260 R3 2.26336 -0.00023 -0.00015 0.00053 0.00038 2.26374 R4 2.91063 -0.00032 -0.00013 -0.00063 -0.00075 2.90988 R5 2.95176 0.00022 0.00031 -0.00059 -0.00028 2.95148 R6 2.06836 -0.00009 -0.00008 0.00023 0.00015 2.06851 R7 2.87551 -0.00038 0.00030 -0.00249 -0.00220 2.87332 R8 2.95174 0.00024 0.00031 -0.00057 -0.00025 2.95149 R9 2.06837 -0.00010 -0.00008 0.00021 0.00013 2.06850 R10 2.63133 0.00015 -0.00022 0.00144 0.00121 2.63254 R11 2.26339 -0.00024 -0.00015 0.00051 0.00036 2.26375 R12 2.86455 -0.00044 0.00021 -0.00222 -0.00201 2.86255 R13 2.53047 -0.00043 0.00000 -0.00038 -0.00039 2.53008 R14 2.05427 -0.00035 0.00000 -0.00077 -0.00077 2.05350 R15 2.06552 -0.00022 -0.00007 -0.00018 -0.00025 2.06527 R16 2.93844 0.00018 0.00024 -0.00052 -0.00028 2.93816 R17 2.86451 -0.00043 0.00022 -0.00216 -0.00195 2.86256 R18 2.06552 -0.00022 -0.00007 -0.00018 -0.00025 2.06528 R19 2.93846 0.00017 0.00024 -0.00057 -0.00033 2.93812 R20 2.05427 -0.00035 0.00000 -0.00077 -0.00077 2.05350 R21 2.07196 -0.00024 -0.00016 0.00019 0.00003 2.07199 R22 2.06780 -0.00014 -0.00008 0.00007 -0.00001 2.06779 R23 2.94142 -0.00044 0.00028 -0.00306 -0.00279 2.93863 R24 2.07195 -0.00023 -0.00016 0.00020 0.00004 2.07199 R25 2.06779 -0.00014 -0.00008 0.00007 0.00000 2.06779 A1 1.91587 0.00021 0.00007 0.00054 0.00052 1.91639 A2 2.24863 0.00004 0.00010 -0.00012 -0.00016 2.24848 A3 2.11854 -0.00025 -0.00017 0.00003 -0.00028 2.11826 A4 1.82368 0.00002 -0.00007 0.00032 0.00026 1.82394 A5 1.97352 0.00009 -0.00009 0.00175 0.00166 1.97518 A6 1.88055 -0.00006 0.00030 -0.00158 -0.00129 1.87926 A7 1.91521 -0.00006 0.00001 -0.00032 -0.00031 1.91490 A8 1.96874 -0.00005 -0.00027 -0.00031 -0.00059 1.96815 A9 1.90234 0.00006 0.00011 0.00016 0.00027 1.90261 A10 1.82367 0.00001 -0.00007 0.00036 0.00030 1.82397 A11 1.91523 -0.00008 0.00001 -0.00034 -0.00033 1.91490 A12 1.96871 -0.00004 -0.00027 -0.00029 -0.00056 1.96814 A13 1.97338 0.00012 -0.00007 0.00219 0.00211 1.97549 A14 1.88069 -0.00008 0.00028 -0.00204 -0.00176 1.87893 A15 1.90236 0.00006 0.00010 0.00014 0.00025 1.90260 A16 1.91591 0.00020 0.00007 0.00047 0.00048 1.91639 A17 2.24859 0.00005 0.00010 -0.00014 -0.00012 2.24848 A18 2.11857 -0.00025 -0.00017 -0.00003 -0.00027 2.11830 A19 1.94561 -0.00044 0.00000 -0.00156 -0.00153 1.94407 A20 1.99798 0.00004 -0.00001 -0.00016 -0.00016 1.99781 A21 2.11769 0.00016 -0.00020 0.00203 0.00183 2.11952 A22 2.16738 -0.00020 0.00021 -0.00186 -0.00165 2.16573 A23 1.85890 -0.00004 -0.00003 -0.00057 -0.00060 1.85830 A24 1.91456 -0.00005 0.00009 -0.00067 -0.00058 1.91398 A25 1.89897 0.00017 0.00052 -0.00078 -0.00025 1.89871 A26 1.97381 0.00001 -0.00015 0.00070 0.00055 1.97436 A27 1.87875 -0.00005 -0.00042 0.00166 0.00124 1.87999 A28 1.93593 -0.00003 0.00000 -0.00037 -0.00037 1.93556 A29 1.85880 -0.00005 -0.00002 -0.00035 -0.00037 1.85842 A30 1.91458 -0.00005 0.00010 -0.00070 -0.00061 1.91397 A31 1.89901 0.00018 0.00051 -0.00094 -0.00043 1.89858 A32 1.97379 0.00002 -0.00014 0.00072 0.00058 1.97437 A33 1.87881 -0.00005 -0.00041 0.00161 0.00120 1.88001 A34 1.93593 -0.00004 -0.00001 -0.00037 -0.00038 1.93555 A35 1.99794 0.00005 0.00000 -0.00010 -0.00010 1.99784 A36 2.16739 -0.00020 0.00020 -0.00188 -0.00168 2.16572 A37 2.11772 0.00015 -0.00020 0.00198 0.00178 2.11950 A38 1.91863 -0.00005 0.00018 -0.00117 -0.00099 1.91765 A39 1.89656 0.00012 0.00004 0.00089 0.00094 1.89750 A40 1.91130 -0.00005 -0.00005 0.00006 0.00001 1.91131 A41 1.86111 -0.00008 0.00013 -0.00180 -0.00166 1.85945 A42 1.94091 0.00010 0.00000 0.00096 0.00096 1.94187 A43 1.93437 -0.00005 -0.00030 0.00101 0.00070 1.93507 A44 1.91126 -0.00004 -0.00005 0.00014 0.00009 1.91135 A45 1.91871 -0.00006 0.00019 -0.00121 -0.00102 1.91769 A46 1.89648 0.00012 0.00004 0.00092 0.00096 1.89744 A47 1.94092 0.00010 0.00000 0.00097 0.00098 1.94189 A48 1.93436 -0.00005 -0.00031 0.00098 0.00067 1.93503 A49 1.86117 -0.00008 0.00013 -0.00186 -0.00172 1.85945 D1 -0.00584 0.00011 0.00021 0.00893 0.00915 0.00331 D2 2.07607 0.00009 0.00013 0.00969 0.00982 2.08590 D3 -2.10365 0.00018 0.00042 0.00989 0.01031 -2.09334 D4 -3.12929 -0.00019 -0.00031 -0.01987 -0.02018 3.13372 D5 -1.04738 -0.00020 -0.00039 -0.01911 -0.01950 -1.06688 D6 1.05609 -0.00012 -0.00010 -0.01891 -0.01901 1.03708 D7 0.00942 -0.00016 -0.00031 -0.01377 -0.01408 -0.00466 D8 3.13446 0.00011 0.00016 0.01250 0.01267 -3.13605 D9 0.00055 -0.00002 -0.00004 -0.00141 -0.00144 -0.00090 D10 2.12125 0.00009 -0.00015 0.00122 0.00106 2.12232 D11 -2.03733 0.00009 -0.00020 0.00096 0.00076 -2.03658 D12 -2.12033 -0.00011 0.00010 -0.00350 -0.00340 -2.12373 D13 0.00038 0.00000 -0.00002 -0.00088 -0.00089 -0.00051 D14 2.12498 0.00000 -0.00006 -0.00114 -0.00120 2.12378 D15 2.03827 -0.00010 0.00014 -0.00326 -0.00312 2.03515 D16 -2.12420 0.00001 0.00002 -0.00064 -0.00062 -2.12482 D17 0.00040 0.00001 -0.00002 -0.00090 -0.00092 -0.00052 D18 -2.99857 -0.00005 0.00013 -0.00128 -0.00116 -2.99972 D19 1.14280 -0.00001 0.00026 -0.00153 -0.00128 1.14152 D20 -0.97785 -0.00005 -0.00011 -0.00005 -0.00017 -0.97801 D21 -0.97024 -0.00002 0.00000 -0.00002 -0.00002 -0.97026 D22 -3.11206 0.00002 0.00013 -0.00027 -0.00014 -3.11220 D23 1.05048 -0.00001 -0.00024 0.00121 0.00097 1.05145 D24 1.19361 -0.00008 -0.00026 -0.00052 -0.00078 1.19283 D25 -0.94821 -0.00004 -0.00013 -0.00077 -0.00090 -0.94911 D26 -3.06886 -0.00007 -0.00051 0.00071 0.00021 -3.06865 D27 0.00490 -0.00007 -0.00014 -0.00651 -0.00666 -0.00176 D28 3.13044 0.00014 0.00018 0.01578 0.01596 -3.13678 D29 -2.07695 -0.00004 -0.00008 -0.00750 -0.00758 -2.08454 D30 1.04859 0.00017 0.00024 0.01480 0.01503 1.06363 D31 2.10274 -0.00014 -0.00036 -0.00765 -0.00800 2.09473 D32 -1.05490 0.00007 -0.00004 0.01465 0.01461 -1.04029 D33 0.96967 0.00002 0.00003 0.00128 0.00131 0.97098 D34 3.11156 -0.00002 -0.00011 0.00139 0.00127 3.11284 D35 -1.05101 0.00001 0.00028 0.00003 0.00030 -1.05071 D36 2.99791 0.00006 -0.00009 0.00284 0.00276 3.00066 D37 -1.14338 0.00002 -0.00023 0.00295 0.00272 -1.14066 D38 0.97723 0.00005 0.00015 0.00159 0.00175 0.97898 D39 -1.19417 0.00007 0.00029 0.00177 0.00206 -1.19210 D40 0.94773 0.00003 0.00015 0.00188 0.00203 0.94976 D41 3.06834 0.00007 0.00054 0.00052 0.00106 3.06940 D42 -0.00904 0.00014 0.00029 0.01281 0.01309 0.00404 D43 -3.13599 -0.00005 -0.00001 -0.00753 -0.00755 3.13964 D44 -1.02187 -0.00010 -0.00001 -0.00069 -0.00070 -1.02256 D45 -3.12609 -0.00001 -0.00002 0.00011 0.00009 -3.12600 D46 1.01236 0.00006 0.00038 -0.00106 -0.00068 1.01167 D47 2.13693 -0.00010 -0.00010 -0.00174 -0.00185 2.13509 D48 0.03271 -0.00002 -0.00011 -0.00095 -0.00106 0.03165 D49 -2.11203 0.00005 0.00028 -0.00212 -0.00183 -2.11386 D50 0.00013 0.00000 0.00000 -0.00040 -0.00040 -0.00026 D51 -3.12389 -0.00001 -0.00010 -0.00099 -0.00108 -3.12497 D52 3.12396 0.00001 0.00009 0.00074 0.00082 3.12479 D53 -0.00006 0.00000 0.00000 0.00015 0.00014 0.00008 D54 1.04816 0.00001 -0.00031 0.00107 0.00076 1.04892 D55 -1.08914 -0.00006 -0.00041 0.00055 0.00015 -1.08899 D56 -3.11991 0.00000 -0.00070 0.00293 0.00223 -3.11768 D57 -0.95968 -0.00001 -0.00032 0.00127 0.00094 -0.95873 D58 -3.09698 -0.00007 -0.00042 0.00075 0.00033 -3.09665 D59 1.15544 -0.00001 -0.00071 0.00312 0.00241 1.15785 D60 -3.12750 0.00003 0.00014 -0.00050 -0.00035 -3.12786 D61 1.01838 -0.00003 0.00005 -0.00102 -0.00097 1.01741 D62 -1.01239 0.00002 -0.00024 0.00136 0.00112 -1.01127 D63 1.02181 0.00010 0.00001 0.00096 0.00097 1.02278 D64 -2.13680 0.00010 0.00010 0.00149 0.00160 -2.13520 D65 3.12598 0.00001 0.00003 0.00029 0.00031 3.12629 D66 -0.03263 0.00001 0.00012 0.00082 0.00094 -0.03169 D67 -1.01244 -0.00006 -0.00037 0.00144 0.00107 -1.01138 D68 2.11213 -0.00006 -0.00027 0.00197 0.00169 2.11383 D69 1.08884 0.00006 0.00037 -0.00017 0.00020 1.08904 D70 3.11956 0.00000 0.00066 -0.00247 -0.00181 3.11774 D71 -1.04843 -0.00001 0.00028 -0.00065 -0.00037 -1.04880 D72 3.09662 0.00006 0.00039 -0.00022 0.00017 3.09679 D73 -1.15585 0.00001 0.00067 -0.00252 -0.00184 -1.15770 D74 0.95934 0.00000 0.00030 -0.00069 -0.00040 0.95895 D75 -1.01872 0.00003 -0.00007 0.00154 0.00146 -1.01726 D76 1.01199 -0.00002 0.00021 -0.00076 -0.00055 1.01144 D77 3.12719 -0.00003 -0.00016 0.00106 0.00090 3.12809 D78 0.00026 0.00000 0.00002 -0.00047 -0.00045 -0.00020 D79 2.12426 -0.00003 0.00022 -0.00125 -0.00103 2.12323 D80 -2.09179 -0.00009 0.00019 -0.00232 -0.00212 -2.09391 D81 -2.12368 0.00003 -0.00018 0.00033 0.00015 -2.12353 D82 0.00032 0.00000 0.00002 -0.00045 -0.00043 -0.00010 D83 2.06746 -0.00006 -0.00001 -0.00151 -0.00152 2.06594 D84 2.09244 0.00009 -0.00015 0.00131 0.00116 2.09360 D85 -2.06674 0.00006 0.00005 0.00053 0.00058 -2.06616 D86 0.00039 0.00000 0.00002 -0.00053 -0.00051 -0.00012 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.024654 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-1.946172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453946 1.150102 -0.209486 2 6 0 0.120616 0.770187 -0.833812 3 6 0 0.119978 -0.769656 -0.834654 4 6 0 1.453548 -1.151393 -0.211945 5 8 0 2.166405 -0.001140 0.118856 6 8 0 1.902037 -2.243277 -0.007819 7 8 0 1.904394 2.241358 -0.006337 8 6 0 -2.336296 -0.668616 -0.655077 9 6 0 -1.108933 -1.296488 -0.027417 10 6 0 -1.108272 1.297146 -0.026630 11 6 0 -2.335865 0.670246 -0.654836 12 1 0 -1.123700 2.389644 -0.051786 13 1 0 -1.124917 -2.388963 -0.053215 14 6 0 -1.007116 0.777416 1.435224 15 1 0 -0.102319 1.174729 1.910289 16 1 0 -1.855421 1.167202 2.005991 17 6 0 -1.007340 -0.777643 1.434739 18 1 0 -0.102616 -1.175534 1.909460 19 1 0 -1.855704 -1.167501 2.005372 20 1 0 -3.144424 -1.277312 -1.051639 21 1 0 -3.143638 1.279592 -1.051122 22 1 0 0.091608 -1.192674 -1.843814 23 1 0 0.093124 1.194337 -1.842526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520489 0.000000 3 C 2.419871 1.539843 0.000000 4 C 2.301496 2.419895 1.520493 0.000000 5 O 1.393112 2.384905 2.384882 1.393082 0.000000 6 O 3.428771 3.596761 2.455799 1.197924 2.261221 7 O 1.197920 2.455793 3.596728 3.428745 2.261220 8 C 4.227555 2.852809 2.464901 3.846083 4.617230 9 C 3.547859 2.536377 1.561860 2.573210 3.525218 10 C 2.572940 1.561856 2.536369 3.548606 3.525652 11 C 3.845942 2.465020 2.852511 4.227786 4.617337 12 H 2.864541 2.186900 3.484364 4.382557 4.070597 13 H 4.381773 3.484381 2.186908 2.864482 4.069903 14 C 2.983419 2.533842 2.969195 3.533884 3.522813 15 H 2.629831 2.782705 3.371167 3.512185 3.120739 16 H 3.982529 3.482359 3.965209 4.609165 4.593624 17 C 3.532366 2.968904 2.533981 2.984499 3.522381 18 H 3.510184 3.370638 2.782885 2.631081 3.119923 19 H 4.607674 3.965027 3.482434 3.983454 4.593115 20 H 5.267501 3.860076 3.310758 4.675712 5.586016 21 H 4.675778 3.310902 3.859723 5.267639 5.586204 22 H 3.164742 2.207661 1.094602 2.125931 3.094610 23 H 2.126173 1.094606 2.207667 3.164173 3.094297 6 7 8 9 10 6 O 0.000000 7 O 4.484636 0.000000 8 C 4.567490 5.183846 0.000000 9 C 3.156379 4.647251 1.514794 0.000000 10 C 4.647247 3.157230 2.401501 2.593634 0.000000 11 C 5.183345 4.568232 1.338863 2.401471 1.514804 12 H 5.533623 3.032063 3.344743 3.686243 1.092897 13 H 3.030797 5.533425 2.188440 1.092896 3.686242 14 C 4.435102 3.563441 2.868289 2.539835 1.554788 15 H 4.402198 2.972885 3.869067 3.297711 2.185997 16 H 5.459422 4.397668 3.268448 3.280513 2.169485 17 C 3.562799 4.435004 2.478979 1.554806 2.539790 18 H 2.972316 4.401535 3.438479 2.186046 3.297564 19 H 4.396686 5.459453 2.749153 2.169455 3.280574 20 H 5.243035 6.242135 1.086666 2.278732 3.438661 21 H 6.241628 5.243967 2.145733 3.438632 2.278729 22 H 2.784296 4.295939 2.753625 2.179764 3.307729 23 H 4.295987 2.783620 3.283704 3.308137 2.179771 11 12 13 14 15 11 C 0.000000 12 H 2.188457 0.000000 13 H 3.344713 4.778607 0.000000 14 C 2.478994 2.196377 3.500754 0.000000 15 H 3.438474 2.523684 4.195349 1.096450 0.000000 16 H 2.749144 2.502844 4.173760 1.094226 1.755729 17 C 2.868394 3.500715 2.196402 1.555059 2.203853 18 H 3.869098 4.195187 2.523807 2.203868 2.350263 19 H 3.268727 4.173848 2.502758 2.197242 2.927361 20 H 2.145741 4.304602 2.512175 3.869687 4.903053 21 H 1.086665 2.512177 4.304573 3.316447 4.246242 22 H 3.282798 4.185850 2.473315 3.980017 4.442465 23 H 2.754137 2.473089 4.186322 3.482527 3.757952 16 17 18 19 20 16 H 0.000000 17 C 2.197269 0.000000 18 H 2.927466 1.096451 0.000000 19 H 2.334703 1.094226 1.755728 0.000000 20 H 4.121441 3.316454 4.246300 3.319363 0.000000 21 H 3.319348 3.869817 4.903111 4.121795 2.556904 22 H 4.917411 3.482650 3.758335 4.313802 3.332657 23 H 4.313774 3.979974 4.442071 4.917573 4.149249 21 22 23 21 H 0.000000 22 H 4.148165 0.000000 23 H 3.333199 2.387011 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 -1.446355 -1.150699 -0.177331 2 6 0 -0.124141 -0.769984 -0.824398 3 6 0 -0.124093 0.769859 -0.824524 4 6 0 -1.446859 1.150796 -0.178711 5 8 0 -2.153471 0.000117 0.163801 6 8 0 -1.892166 2.242414 0.033641 7 8 0 -1.892821 -2.242221 0.033046 8 6 0 2.334952 0.669674 -0.687415 9 6 0 1.118370 1.296785 -0.038369 10 6 0 1.118693 -1.296849 -0.038795 11 6 0 2.335026 -0.669189 -0.687799 12 1 0 1.134093 -2.389330 -0.064730 13 1 0 1.133498 2.389277 -0.063923 14 6 0 1.042589 -0.777839 1.424832 15 1 0 0.146275 -1.175719 1.915255 16 1 0 1.900764 -1.167567 1.980689 17 6 0 1.042224 0.777220 1.425078 18 1 0 0.145678 1.174544 1.915531 19 1 0 1.900164 1.167136 1.981167 20 1 0 3.135887 1.278863 -1.097579 21 1 0 3.136067 -1.278041 -1.098256 22 1 0 -0.113303 1.193357 -1.833824 23 1 0 -0.113905 -1.193654 -1.833636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2703372 0.9067181 0.6730274 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 832.3550651438 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\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 -0.000882 -0.000045 Ang= -0.10 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) = -612.755753533 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.001321834 0.000395433 -0.002276885 2 6 -0.000306820 -0.000009972 0.000500715 3 6 -0.000194866 0.000002738 0.000324867 4 6 0.001027195 -0.000392225 -0.001689999 5 8 -0.000436649 0.000004463 0.001147749 6 8 -0.000437593 0.000580965 0.000625337 7 8 -0.000543293 -0.000581268 0.000843300 8 6 -0.000186044 -0.000051191 0.000056492 9 6 -0.000049792 -0.000253263 -0.000188232 10 6 -0.000075153 0.000234820 -0.000218521 11 6 -0.000206782 0.000062851 0.000086784 12 1 -0.000034827 -0.000108858 0.000030072 13 1 -0.000032939 0.000109611 0.000033087 14 6 -0.000047824 0.000155976 0.000317128 15 1 -0.000146979 -0.000023015 -0.000052608 16 1 0.000080844 -0.000102526 -0.000032075 17 6 -0.000040769 -0.000166499 0.000320579 18 1 -0.000148482 0.000023944 -0.000059453 19 1 0.000082709 0.000100876 -0.000030918 20 1 0.000059810 0.000043765 0.000002519 21 1 0.000056893 -0.000044353 0.000003843 22 1 0.000102827 0.000099277 0.000116707 23 1 0.000156701 -0.000081547 0.000139513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276885 RMS 0.000484378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590701 RMS 0.000156893 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.14D-05 DEPred=-1.95D-05 R=-1.10D+00 Trust test=-1.10D+00 RLast= 5.55D-02 DXMaxT set to 2.26D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00350 0.00553 0.00853 0.01191 0.01203 Eigenvalues --- 0.01715 0.01892 0.01966 0.02638 0.03059 Eigenvalues --- 0.03431 0.03675 0.03759 0.04162 0.04401 Eigenvalues --- 0.04768 0.04901 0.05133 0.05162 0.05471 Eigenvalues --- 0.05677 0.06446 0.06838 0.07562 0.07765 Eigenvalues --- 0.07867 0.07944 0.08960 0.09459 0.10538 Eigenvalues --- 0.11446 0.14961 0.15785 0.16007 0.19102 Eigenvalues --- 0.21505 0.23704 0.23735 0.24607 0.24999 Eigenvalues --- 0.25314 0.25679 0.27300 0.27607 0.27900 Eigenvalues --- 0.29476 0.30136 0.31737 0.35607 0.35759 Eigenvalues --- 0.35826 0.35837 0.35884 0.35915 0.36022 Eigenvalues --- 0.36183 0.37071 0.37485 0.42914 0.46930 Eigenvalues --- 0.55789 1.08406 1.10340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.40530402D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32500 0.69113 -0.01613 Iteration 1 RMS(Cart)= 0.00207566 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87331 0.00013 0.00142 -0.00137 0.00005 2.87335 R2 2.63260 -0.00012 -0.00074 0.00063 -0.00011 2.63249 R3 2.26374 -0.00059 -0.00022 -0.00002 -0.00025 2.26349 R4 2.90988 0.00002 0.00054 -0.00083 -0.00029 2.90959 R5 2.95148 0.00040 0.00012 0.00055 0.00066 2.95214 R6 2.06851 -0.00016 -0.00008 -0.00012 -0.00020 2.06830 R7 2.87332 0.00012 0.00141 -0.00136 0.00005 2.87337 R8 2.95149 0.00037 0.00009 0.00055 0.00065 2.95214 R9 2.06850 -0.00015 -0.00007 -0.00012 -0.00019 2.06831 R10 2.63254 -0.00011 -0.00076 0.00066 -0.00010 2.63244 R11 2.26375 -0.00059 -0.00021 -0.00004 -0.00025 2.26350 R12 2.86255 0.00008 0.00130 -0.00133 -0.00003 2.86252 R13 2.53008 0.00001 0.00026 -0.00032 -0.00006 2.53002 R14 2.05350 -0.00007 0.00052 -0.00072 -0.00020 2.05330 R15 2.06527 -0.00011 0.00018 -0.00039 -0.00021 2.06506 R16 2.93816 0.00020 0.00013 0.00029 0.00042 2.93858 R17 2.86256 0.00008 0.00126 -0.00130 -0.00004 2.86253 R18 2.06528 -0.00011 0.00018 -0.00039 -0.00021 2.06507 R19 2.93812 0.00022 0.00017 0.00027 0.00044 2.93856 R20 2.05350 -0.00007 0.00052 -0.00072 -0.00020 2.05330 R21 2.07199 -0.00015 0.00001 -0.00031 -0.00029 2.07170 R22 2.06779 -0.00012 0.00002 -0.00021 -0.00018 2.06760 R23 2.93863 0.00004 0.00182 -0.00193 -0.00011 2.93852 R24 2.07199 -0.00016 0.00001 -0.00031 -0.00030 2.07170 R25 2.06779 -0.00012 0.00002 -0.00020 -0.00018 2.06761 A1 1.91639 0.00010 -0.00037 0.00062 0.00025 1.91665 A2 2.24848 0.00009 0.00008 0.00009 0.00019 2.24867 A3 2.11826 -0.00018 0.00023 -0.00069 -0.00044 2.11783 A4 1.82394 -0.00007 -0.00016 0.00009 -0.00007 1.82387 A5 1.97518 0.00018 -0.00110 0.00176 0.00066 1.97584 A6 1.87926 -0.00010 0.00080 -0.00118 -0.00038 1.87888 A7 1.91490 -0.00005 0.00021 -0.00030 -0.00009 1.91480 A8 1.96815 0.00005 0.00046 -0.00077 -0.00031 1.96784 A9 1.90261 -0.00001 -0.00021 0.00039 0.00019 1.90280 A10 1.82397 -0.00006 -0.00018 0.00009 -0.00009 1.82387 A11 1.91490 -0.00001 0.00022 -0.00031 -0.00009 1.91481 A12 1.96814 0.00003 0.00045 -0.00077 -0.00032 1.96782 A13 1.97549 0.00011 -0.00141 0.00182 0.00041 1.97591 A14 1.87893 -0.00004 0.00112 -0.00126 -0.00014 1.87880 A15 1.90260 -0.00002 -0.00019 0.00041 0.00022 1.90282 A16 1.91639 0.00010 -0.00034 0.00060 0.00026 1.91665 A17 2.24848 0.00009 0.00006 0.00010 0.00016 2.24864 A18 2.11830 -0.00019 0.00023 -0.00069 -0.00046 2.11784 A19 1.94407 -0.00006 0.00104 -0.00139 -0.00037 1.94371 A20 1.99781 0.00001 0.00011 -0.00015 -0.00004 1.99777 A21 2.11952 0.00000 -0.00119 0.00131 0.00012 2.11964 A22 2.16573 -0.00001 0.00106 -0.00114 -0.00007 2.16566 A23 1.85830 0.00003 0.00041 -0.00031 0.00010 1.85840 A24 1.91398 -0.00001 0.00037 -0.00031 0.00006 1.91404 A25 1.89871 0.00010 0.00005 0.00062 0.00067 1.89938 A26 1.97436 0.00000 -0.00034 0.00020 -0.00014 1.97423 A27 1.87999 -0.00008 -0.00074 0.00026 -0.00048 1.87951 A28 1.93556 -0.00003 0.00025 -0.00043 -0.00018 1.93538 A29 1.85842 0.00005 0.00026 -0.00025 0.00000 1.85843 A30 1.91397 -0.00002 0.00039 -0.00033 0.00006 1.91404 A31 1.89858 0.00009 0.00017 0.00060 0.00077 1.89935 A32 1.97437 0.00000 -0.00036 0.00021 -0.00015 1.97423 A33 1.88001 -0.00009 -0.00071 0.00022 -0.00049 1.87952 A34 1.93555 -0.00003 0.00026 -0.00042 -0.00016 1.93539 A35 1.99784 0.00000 0.00007 -0.00013 -0.00006 1.99778 A36 2.16572 -0.00001 0.00108 -0.00115 -0.00007 2.16565 A37 2.11950 0.00001 -0.00116 0.00129 0.00014 2.11964 A38 1.91765 -0.00001 0.00062 -0.00052 0.00010 1.91774 A39 1.89750 0.00004 -0.00064 0.00090 0.00026 1.89776 A40 1.91131 -0.00001 0.00000 -0.00009 -0.00009 1.91123 A41 1.85945 -0.00001 0.00109 -0.00126 -0.00017 1.85928 A42 1.94187 0.00001 -0.00065 0.00097 0.00032 1.94219 A43 1.93507 -0.00003 -0.00040 -0.00002 -0.00042 1.93465 A44 1.91135 -0.00002 -0.00005 -0.00006 -0.00011 1.91124 A45 1.91769 -0.00001 0.00064 -0.00058 0.00006 1.91775 A46 1.89744 0.00004 -0.00066 0.00096 0.00030 1.89774 A47 1.94189 0.00002 -0.00066 0.00096 0.00030 1.94219 A48 1.93503 -0.00003 -0.00038 -0.00001 -0.00039 1.93464 A49 1.85945 -0.00001 0.00113 -0.00130 -0.00017 1.85928 D1 0.00331 -0.00033 -0.00622 -0.00068 -0.00691 -0.00360 D2 2.08590 -0.00034 -0.00666 -0.00004 -0.00671 2.07919 D3 -2.09334 -0.00031 -0.00706 0.00074 -0.00632 -2.09966 D4 3.13372 0.00050 0.01369 0.00091 0.01460 -3.13486 D5 -1.06688 0.00049 0.01325 0.00155 0.01480 -1.05208 D6 1.03708 0.00052 0.01285 0.00233 0.01518 1.05226 D7 -0.00466 0.00050 0.00958 0.00147 0.01105 0.00638 D8 -3.13605 -0.00026 -0.00859 0.00002 -0.00857 3.13856 D9 -0.00090 0.00005 0.00098 -0.00027 0.00072 -0.00018 D10 2.12232 0.00014 -0.00068 0.00178 0.00110 2.12342 D11 -2.03658 0.00012 -0.00046 0.00156 0.00110 -2.03548 D12 -2.12373 -0.00009 0.00227 -0.00224 0.00003 -2.12370 D13 -0.00051 -0.00001 0.00061 -0.00020 0.00041 -0.00010 D14 2.12378 -0.00002 0.00082 -0.00042 0.00041 2.12419 D15 2.03515 -0.00008 0.00207 -0.00201 0.00006 2.03522 D16 -2.12482 0.00000 0.00041 0.00004 0.00045 -2.12437 D17 -0.00052 -0.00001 0.00063 -0.00018 0.00044 -0.00008 D18 -2.99972 0.00003 0.00075 -0.00138 -0.00063 -3.00035 D19 1.14152 0.00001 0.00080 -0.00129 -0.00049 1.14103 D20 -0.97801 -0.00001 0.00014 -0.00095 -0.00081 -0.97883 D21 -0.97026 0.00002 0.00001 -0.00039 -0.00037 -0.97063 D22 -3.11220 0.00000 0.00006 -0.00030 -0.00023 -3.11244 D23 1.05145 -0.00002 -0.00060 0.00004 -0.00056 1.05089 D24 1.19283 0.00004 0.00059 -0.00129 -0.00070 1.19213 D25 -0.94911 0.00002 0.00064 -0.00120 -0.00056 -0.94967 D26 -3.06865 0.00001 -0.00002 -0.00086 -0.00088 -3.06953 D27 -0.00176 0.00024 0.00453 0.00114 0.00567 0.00391 D28 -3.13678 -0.00040 -0.01082 -0.00144 -0.01225 3.13415 D29 -2.08454 0.00024 0.00514 0.00048 0.00562 -2.07892 D30 1.06363 -0.00040 -0.01021 -0.00210 -0.01231 1.05132 D31 2.09473 0.00022 0.00549 -0.00031 0.00518 2.09992 D32 -1.04029 -0.00042 -0.00985 -0.00289 -0.01274 -1.05303 D33 0.97098 -0.00001 -0.00089 0.00069 -0.00020 0.97077 D34 3.11284 0.00000 -0.00083 0.00057 -0.00027 3.11257 D35 -1.05071 0.00002 -0.00027 0.00024 -0.00003 -1.05074 D36 3.00066 -0.00003 -0.00184 0.00171 -0.00013 3.00054 D37 -1.14066 -0.00002 -0.00178 0.00159 -0.00019 -1.14085 D38 0.97898 0.00000 -0.00122 0.00127 0.00005 0.97903 D39 -1.19210 -0.00003 -0.00146 0.00158 0.00012 -1.19199 D40 0.94976 -0.00001 -0.00141 0.00146 0.00005 0.94981 D41 3.06940 0.00000 -0.00084 0.00113 0.00029 3.06969 D42 0.00404 -0.00047 -0.00890 -0.00166 -0.01055 -0.00651 D43 3.13964 0.00012 0.00510 0.00070 0.00580 -3.13775 D44 -1.02256 -0.00001 0.00047 -0.00067 -0.00020 -1.02276 D45 -3.12600 -0.00002 -0.00006 -0.00020 -0.00026 -3.12626 D46 1.01167 0.00008 0.00037 0.00002 0.00039 1.01207 D47 2.13509 -0.00003 0.00127 -0.00186 -0.00058 2.13450 D48 0.03165 -0.00004 0.00074 -0.00139 -0.00065 0.03100 D49 -2.11386 0.00006 0.00117 -0.00117 0.00000 -2.11386 D50 -0.00026 0.00001 0.00027 -0.00006 0.00021 -0.00005 D51 -3.12497 -0.00002 0.00075 -0.00121 -0.00046 -3.12543 D52 3.12479 0.00003 -0.00058 0.00119 0.00062 3.12540 D53 0.00008 0.00000 -0.00009 0.00004 -0.00005 0.00002 D54 1.04892 -0.00001 -0.00044 0.00011 -0.00033 1.04860 D55 -1.08899 -0.00001 0.00000 -0.00067 -0.00068 -1.08967 D56 -3.11768 -0.00003 -0.00134 0.00066 -0.00068 -3.11836 D57 -0.95873 -0.00006 -0.00056 0.00002 -0.00054 -0.95927 D58 -3.09665 -0.00006 -0.00012 -0.00077 -0.00089 -3.09754 D59 1.15785 -0.00007 -0.00146 0.00056 -0.00090 1.15695 D60 -3.12786 0.00002 0.00020 -0.00013 0.00007 -3.12779 D61 1.01741 0.00002 0.00064 -0.00092 -0.00028 1.01713 D62 -1.01127 0.00000 -0.00070 0.00041 -0.00029 -1.01156 D63 1.02278 0.00001 -0.00066 0.00068 0.00002 1.02280 D64 -2.13520 0.00003 -0.00110 0.00177 0.00067 -2.13453 D65 3.12629 0.00002 -0.00022 0.00023 0.00001 3.12630 D66 -0.03169 0.00005 -0.00066 0.00133 0.00066 -0.03103 D67 -1.01138 -0.00008 -0.00063 0.00000 -0.00063 -1.01201 D68 2.11383 -0.00005 -0.00108 0.00109 0.00001 2.11384 D69 1.08904 0.00001 -0.00022 0.00083 0.00061 1.08965 D70 3.11774 0.00002 0.00107 -0.00046 0.00061 3.11835 D71 -1.04880 0.00001 0.00018 0.00002 0.00020 -1.04860 D72 3.09679 0.00007 -0.00020 0.00096 0.00075 3.09754 D73 -1.15770 0.00008 0.00108 -0.00033 0.00075 -1.15695 D74 0.95895 0.00006 0.00020 0.00015 0.00034 0.95929 D75 -1.01726 -0.00002 -0.00097 0.00110 0.00014 -1.01712 D76 1.01144 0.00000 0.00032 -0.00018 0.00014 1.01158 D77 3.12809 -0.00002 -0.00057 0.00030 -0.00027 3.12782 D78 -0.00020 0.00000 0.00030 -0.00013 0.00017 -0.00002 D79 2.12323 -0.00001 0.00064 -0.00027 0.00038 2.12361 D80 -2.09391 -0.00003 0.00139 -0.00127 0.00011 -2.09380 D81 -2.12353 0.00001 -0.00006 -0.00005 -0.00010 -2.12363 D82 -0.00010 0.00000 0.00028 -0.00018 0.00010 0.00000 D83 2.06594 -0.00002 0.00103 -0.00119 -0.00016 2.06577 D84 2.09360 0.00003 -0.00074 0.00092 0.00017 2.09377 D85 -2.06616 0.00002 -0.00040 0.00078 0.00038 -2.06578 D86 -0.00012 0.00000 0.00034 -0.00023 0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.012822 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-3.215484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455264 1.150037 -0.214129 2 6 0 0.120734 0.770038 -0.835896 3 6 0 0.120191 -0.769649 -0.836496 4 6 0 1.454570 -1.151078 -0.215266 5 8 0 2.164753 -0.000914 0.121324 6 8 0 1.898748 -2.242646 -0.001034 7 8 0 1.900479 2.241110 0.000444 8 6 0 -2.336266 -0.668505 -0.654535 9 6 0 -1.108362 -1.296414 -0.028006 10 6 0 -1.107534 1.297030 -0.027116 11 6 0 -2.335821 0.670325 -0.654108 12 1 0 -1.123063 2.389420 -0.052130 13 1 0 -1.124589 -2.388775 -0.053754 14 6 0 -1.005983 0.777285 1.434949 15 1 0 -0.101343 1.174708 1.909867 16 1 0 -1.854106 1.166727 2.006037 17 6 0 -1.006458 -0.777715 1.434415 18 1 0 -0.102063 -1.176019 1.909056 19 1 0 -1.854820 -1.167022 2.005242 20 1 0 -3.144542 -1.277011 -1.050798 21 1 0 -3.143703 1.279617 -1.049965 22 1 0 0.091046 -1.192461 -1.845610 23 1 0 0.091967 1.193673 -1.844675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520513 0.000000 3 C 2.419701 1.539688 0.000000 4 C 2.301115 2.419708 1.520520 0.000000 5 O 1.393051 2.385090 2.385080 1.393029 0.000000 6 O 3.428174 3.596469 2.455805 1.197793 2.260772 7 O 1.197790 2.455811 3.596466 3.428164 2.260780 8 C 4.228090 2.852919 2.465263 3.846592 4.615930 9 C 3.548512 2.536451 1.562203 2.573870 3.523336 10 C 2.573812 1.562206 2.536448 3.548663 3.523430 11 C 3.846560 2.465290 2.852856 4.228139 4.615954 12 H 2.865324 2.187171 3.484341 4.382458 4.068602 13 H 4.382299 3.484347 2.187174 2.865317 4.068453 14 C 2.985990 2.535011 2.969972 3.534985 3.519201 15 H 2.633437 2.784293 3.372256 3.513736 3.117077 16 H 3.985140 3.483380 3.965778 4.610179 4.589854 17 C 3.534685 2.969918 2.535043 2.986220 3.519121 18 H 3.513363 3.372171 2.784347 2.633719 3.116940 19 H 4.609883 3.965738 3.483396 3.985345 4.589763 20 H 5.267711 3.859873 3.310864 4.676088 5.584882 21 H 4.676100 3.310898 3.859801 5.267743 5.584925 22 H 3.163876 2.207217 1.094500 2.125778 3.096591 23 H 2.125832 1.094500 2.207228 3.163783 3.096552 6 7 8 9 10 6 O 0.000000 7 O 4.483757 0.000000 8 C 4.565120 5.181203 0.000000 9 C 3.152584 4.644137 1.514779 0.000000 10 C 4.644105 3.152806 2.401409 2.593444 0.000000 11 C 5.181069 4.565309 1.338831 2.401400 1.514783 12 H 5.530821 3.027634 3.344497 3.685942 1.092786 13 H 3.027326 5.530806 2.188247 1.092785 3.685941 14 C 4.429389 3.556419 2.868084 2.539872 1.555019 15 H 4.396613 2.964862 3.868911 3.297860 2.186158 16 H 5.453079 4.390172 3.267905 3.280325 2.169807 17 C 3.556228 4.429432 2.478715 1.555028 2.539854 18 H 2.964689 4.396562 3.438202 2.186171 3.297834 19 H 4.389918 5.453151 2.748586 2.169802 3.280315 20 H 5.241109 6.239753 1.086560 2.278708 3.438461 21 H 6.239623 5.241336 2.145577 3.438452 2.278708 22 H 2.788034 4.297834 2.754094 2.180153 3.307730 23 H 4.297878 2.787886 3.283360 3.307810 2.180138 11 12 13 14 15 11 C 0.000000 12 H 2.188252 0.000000 13 H 3.344488 4.778196 0.000000 14 C 2.478724 2.196382 3.500606 0.000000 15 H 3.438206 2.523662 4.195384 1.096296 0.000000 16 H 2.748606 2.503089 4.173312 1.094129 1.755417 17 C 2.868092 3.500594 2.196388 1.555000 2.203915 18 H 3.868911 4.195360 2.523680 2.203916 2.350727 19 H 3.267927 4.173311 2.503075 2.196836 2.927025 20 H 2.145579 4.304234 2.512036 3.869432 4.902807 21 H 1.086560 2.512036 4.304225 3.316170 4.245888 22 H 3.283190 4.185750 2.473800 3.980633 4.443434 23 H 2.754178 2.473727 4.185850 3.483505 3.759563 16 17 18 19 20 16 H 0.000000 17 C 2.196841 0.000000 18 H 2.927032 1.096294 0.000000 19 H 2.333749 1.094130 1.755417 0.000000 20 H 4.120840 3.316170 4.245894 3.318864 0.000000 21 H 3.318879 3.869441 4.902808 4.120868 2.556628 22 H 4.917781 3.483547 3.759665 4.314638 3.332852 23 H 4.314616 3.980621 4.443376 4.917796 4.148434 21 22 23 21 H 0.000000 22 H 4.148231 0.000000 23 H 3.332943 2.386134 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 -1.447967 -1.150537 -0.183811 2 6 0 -0.123850 -0.769868 -0.827056 3 6 0 -0.123822 0.769820 -0.827101 4 6 0 -1.448048 1.150579 -0.184117 5 8 0 -2.152287 0.000056 0.163556 6 8 0 -1.889042 2.241920 0.037709 7 8 0 -1.889277 -2.241837 0.037573 8 6 0 2.335302 0.669431 -0.685145 9 6 0 1.117542 1.296704 -0.038503 10 6 0 1.117580 -1.296741 -0.038549 11 6 0 2.335304 -0.669399 -0.685201 12 1 0 1.133060 -2.389116 -0.064212 13 1 0 1.132990 2.389079 -0.064111 14 6 0 1.039646 -0.777557 1.425165 15 1 0 0.142979 -1.175453 1.914584 16 1 0 1.897071 -1.166922 1.982244 17 6 0 1.039602 0.777443 1.425192 18 1 0 0.142914 1.175274 1.914622 19 1 0 1.897006 1.166828 1.982291 20 1 0 3.136828 1.278350 -1.094276 21 1 0 3.136842 -1.278278 -1.094365 22 1 0 -0.111228 1.193005 -1.836402 23 1 0 -0.111350 -1.193129 -1.836325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702826 0.9074651 0.6736156 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 832.4548463669 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\js4211\Year 3\Labs\Physical\Diels-Alder\DA\JS_exo_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000266 0.000004 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) = -612.755784735 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000135335 0.000273347 0.000151998 2 6 0.000064275 0.000019907 -0.000185463 3 6 0.000092999 -0.000020514 -0.000225886 4 6 0.000064085 -0.000277935 0.000280017 5 8 -0.000016789 0.000006075 -0.000097271 6 8 -0.000047461 0.000282423 -0.000083450 7 8 -0.000072616 -0.000282660 -0.000035601 8 6 -0.000071112 -0.000014498 0.000010951 9 6 0.000023855 -0.000284779 -0.000046060 10 6 0.000019049 0.000282136 -0.000053825 11 6 -0.000075416 0.000017337 0.000017769 12 1 -0.000008581 -0.000045458 0.000019735 13 1 -0.000007844 0.000045166 0.000020049 14 6 0.000044551 0.000127361 0.000198313 15 1 -0.000066461 -0.000021720 -0.000050190 16 1 0.000014369 -0.000031833 -0.000060319 17 6 0.000046128 -0.000130718 0.000198291 18 1 -0.000066075 0.000021594 -0.000051361 19 1 0.000015180 0.000031640 -0.000060375 20 1 0.000008213 -0.000013539 -0.000003800 21 1 0.000007779 0.000013689 -0.000003823 22 1 -0.000058590 0.000063057 0.000028292 23 1 -0.000044873 -0.000060078 0.000032009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284779 RMS 0.000114180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290728 RMS 0.000047832 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.12D-05 DEPred=-3.22D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 3.8049D-01 1.2414D-01 Trust test= 9.70D-01 RLast= 4.14D-02 DXMaxT set to 2.26D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00350 0.00553 0.00857 0.01184 0.01206 Eigenvalues --- 0.01716 0.01954 0.01966 0.02770 0.03065 Eigenvalues --- 0.03464 0.03732 0.04154 0.04401 0.04538 Eigenvalues --- 0.04816 0.04901 0.05135 0.05161 0.05497 Eigenvalues --- 0.05677 0.06453 0.07515 0.07561 0.07764 Eigenvalues --- 0.07866 0.08544 0.09024 0.09564 0.10534 Eigenvalues --- 0.11649 0.15252 0.15788 0.16007 0.19099 Eigenvalues --- 0.22288 0.23735 0.24039 0.24998 0.25220 Eigenvalues --- 0.25525 0.25679 0.27263 0.27899 0.28154 Eigenvalues --- 0.29477 0.30045 0.31601 0.35410 0.35607 Eigenvalues --- 0.35825 0.35828 0.35884 0.35911 0.35995 Eigenvalues --- 0.36022 0.37071 0.37147 0.43242 0.46929 Eigenvalues --- 0.56112 1.09586 1.10340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.23114093D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83203 0.04697 0.06582 0.05519 Iteration 1 RMS(Cart)= 0.00037080 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87335 0.00008 0.00050 -0.00018 0.00032 2.87368 R2 2.63249 -0.00004 -0.00030 0.00012 -0.00018 2.63230 R3 2.26349 -0.00029 -0.00012 -0.00015 -0.00028 2.26322 R4 2.90959 0.00006 0.00004 0.00017 0.00021 2.90979 R5 2.95214 0.00011 0.00018 0.00016 0.00034 2.95248 R6 2.06830 -0.00005 -0.00005 -0.00013 -0.00018 2.06812 R7 2.87337 0.00007 0.00050 -0.00019 0.00031 2.87368 R8 2.95214 0.00011 0.00018 0.00015 0.00032 2.95246 R9 2.06831 -0.00005 -0.00005 -0.00012 -0.00018 2.06813 R10 2.63244 -0.00003 -0.00031 0.00014 -0.00017 2.63227 R11 2.26350 -0.00029 -0.00012 -0.00016 -0.00028 2.26322 R12 2.86252 0.00008 0.00042 -0.00007 0.00035 2.86287 R13 2.53002 0.00011 0.00006 0.00005 0.00011 2.53013 R14 2.05330 0.00000 0.00013 -0.00014 -0.00001 2.05329 R15 2.06506 -0.00005 0.00001 -0.00016 -0.00015 2.06492 R16 2.93858 0.00010 0.00016 0.00017 0.00033 2.93891 R17 2.86253 0.00008 0.00042 -0.00009 0.00032 2.86285 R18 2.06507 -0.00005 0.00001 -0.00016 -0.00015 2.06492 R19 2.93856 0.00011 0.00016 0.00020 0.00036 2.93892 R20 2.05330 0.00000 0.00013 -0.00014 -0.00001 2.05329 R21 2.07170 -0.00008 -0.00008 -0.00017 -0.00026 2.07144 R22 2.06760 -0.00005 -0.00003 -0.00015 -0.00018 2.06743 R23 2.93852 0.00014 0.00058 0.00003 0.00061 2.93914 R24 2.07170 -0.00008 -0.00009 -0.00017 -0.00026 2.07144 R25 2.06761 -0.00005 -0.00003 -0.00015 -0.00018 2.06743 A1 1.91665 -0.00002 -0.00005 -0.00004 -0.00008 1.91657 A2 2.24867 0.00006 0.00007 0.00013 0.00020 2.24887 A3 2.11783 -0.00004 -0.00003 -0.00010 -0.00013 2.11769 A4 1.82387 -0.00001 -0.00008 0.00004 -0.00004 1.82383 A5 1.97584 -0.00002 -0.00038 0.00013 -0.00025 1.97559 A6 1.87888 0.00004 0.00046 0.00003 0.00049 1.87937 A7 1.91480 0.00001 0.00006 0.00009 0.00015 1.91495 A8 1.96784 -0.00002 -0.00010 -0.00019 -0.00029 1.96754 A9 1.90280 0.00000 0.00003 -0.00009 -0.00007 1.90273 A10 1.82387 -0.00001 -0.00008 0.00001 -0.00006 1.82381 A11 1.91481 0.00002 0.00007 0.00008 0.00015 1.91496 A12 1.96782 -0.00002 -0.00010 -0.00020 -0.00030 1.96752 A13 1.97591 -0.00004 -0.00038 -0.00012 -0.00051 1.97540 A14 1.87880 0.00005 0.00047 0.00029 0.00076 1.87955 A15 1.90282 -0.00001 0.00002 -0.00007 -0.00005 1.90277 A16 1.91665 -0.00002 -0.00004 -0.00002 -0.00006 1.91659 A17 2.24864 0.00006 0.00007 0.00015 0.00022 2.24886 A18 2.11784 -0.00004 -0.00003 -0.00010 -0.00013 2.11771 A19 1.94371 0.00006 0.00024 0.00001 0.00025 1.94396 A20 1.99777 0.00001 0.00002 0.00016 0.00018 1.99796 A21 2.11964 -0.00002 -0.00040 0.00014 -0.00026 2.11938 A22 2.16566 0.00001 0.00038 -0.00030 0.00008 2.16574 A23 1.85840 -0.00001 0.00003 0.00003 0.00006 1.85846 A24 1.91404 0.00002 0.00014 0.00014 0.00028 1.91432 A25 1.89938 0.00000 0.00035 -0.00035 -0.00001 1.89937 A26 1.97423 0.00001 -0.00016 0.00026 0.00009 1.97432 A27 1.87951 -0.00003 -0.00041 -0.00005 -0.00046 1.87905 A28 1.93538 0.00000 0.00007 -0.00006 0.00002 1.93540 A29 1.85843 -0.00001 0.00003 -0.00007 -0.00005 1.85838 A30 1.91404 0.00002 0.00014 0.00015 0.00029 1.91432 A31 1.89935 0.00000 0.00034 -0.00023 0.00011 1.89946 A32 1.97423 0.00001 -0.00016 0.00024 0.00008 1.97431 A33 1.87952 -0.00003 -0.00040 -0.00007 -0.00047 1.87905 A34 1.93539 0.00000 0.00007 -0.00003 0.00003 1.93542 A35 1.99778 0.00001 0.00002 0.00013 0.00015 1.99793 A36 2.16565 0.00001 0.00038 -0.00028 0.00010 2.16575 A37 2.11964 -0.00002 -0.00040 0.00016 -0.00024 2.11939 A38 1.91774 -0.00001 0.00025 -0.00017 0.00008 1.91783 A39 1.89776 -0.00002 -0.00012 -0.00025 -0.00037 1.89739 A40 1.91123 0.00001 -0.00003 0.00012 0.00009 1.91132 A41 1.85928 0.00001 0.00034 -0.00005 0.00029 1.85957 A42 1.94219 0.00000 -0.00017 0.00033 0.00016 1.94235 A43 1.93465 0.00000 -0.00026 0.00000 -0.00027 1.93439 A44 1.91124 0.00000 -0.00004 0.00009 0.00006 1.91130 A45 1.91775 -0.00001 0.00027 -0.00021 0.00006 1.91782 A46 1.89774 -0.00002 -0.00013 -0.00021 -0.00034 1.89740 A47 1.94219 0.00000 -0.00017 0.00032 0.00015 1.94235 A48 1.93464 0.00000 -0.00027 0.00003 -0.00024 1.93440 A49 1.85928 0.00001 0.00035 -0.00005 0.00030 1.85958 D1 -0.00360 0.00001 0.00022 -0.00033 -0.00010 -0.00370 D2 2.07919 0.00000 0.00004 -0.00013 -0.00008 2.07911 D3 -2.09966 0.00002 0.00016 -0.00014 0.00002 -2.09964 D4 -3.13486 -0.00001 -0.00026 0.00131 0.00105 -3.13382 D5 -1.05208 -0.00001 -0.00044 0.00151 0.00107 -1.05101 D6 1.05226 0.00000 -0.00033 0.00150 0.00117 1.05343 D7 0.00638 -0.00002 -0.00041 -0.00028 -0.00068 0.00570 D8 3.13856 -0.00001 0.00004 -0.00177 -0.00173 3.13683 D9 -0.00018 0.00001 0.00002 0.00074 0.00076 0.00058 D10 2.12342 -0.00003 -0.00044 0.00064 0.00020 2.12362 D11 -2.03548 -0.00003 -0.00044 0.00048 0.00004 -2.03543 D12 -2.12370 0.00004 0.00049 0.00052 0.00100 -2.12270 D13 -0.00010 0.00000 0.00003 0.00042 0.00045 0.00035 D14 2.12419 -0.00001 0.00003 0.00026 0.00029 2.12447 D15 2.03522 0.00004 0.00048 0.00070 0.00118 2.03640 D16 -2.12437 0.00000 0.00002 0.00061 0.00062 -2.12374 D17 -0.00008 0.00000 0.00002 0.00045 0.00046 0.00039 D18 -3.00035 0.00004 0.00035 -0.00026 0.00009 -3.00026 D19 1.14103 0.00002 0.00045 -0.00059 -0.00014 1.14089 D20 -0.97883 0.00000 0.00007 -0.00050 -0.00043 -0.97926 D21 -0.97063 0.00002 0.00006 -0.00008 -0.00002 -0.97065 D22 -3.11244 0.00000 0.00016 -0.00041 -0.00025 -3.11268 D23 1.05089 -0.00002 -0.00022 -0.00031 -0.00054 1.05036 D24 1.19213 0.00001 0.00000 -0.00032 -0.00033 1.19180 D25 -0.94967 -0.00002 0.00009 -0.00065 -0.00056 -0.95023 D26 -3.06953 -0.00003 -0.00029 -0.00056 -0.00085 -3.07038 D27 0.00391 -0.00003 -0.00026 -0.00095 -0.00121 0.00270 D28 3.13415 0.00003 0.00027 0.00112 0.00139 3.13554 D29 -2.07892 -0.00003 -0.00009 -0.00099 -0.00108 -2.08000 D30 1.05132 0.00003 0.00045 0.00107 0.00152 1.05284 D31 2.09992 -0.00003 -0.00019 -0.00103 -0.00122 2.09870 D32 -1.05303 0.00002 0.00034 0.00104 0.00138 -1.05165 D33 0.97077 -0.00002 -0.00010 -0.00052 -0.00062 0.97016 D34 3.11257 0.00000 -0.00020 -0.00010 -0.00030 3.11227 D35 -1.05074 0.00002 0.00019 -0.00030 -0.00011 -1.05085 D36 3.00054 -0.00005 -0.00039 -0.00052 -0.00091 2.99963 D37 -1.14085 -0.00002 -0.00049 -0.00011 -0.00059 -1.14144 D38 0.97903 0.00000 -0.00009 -0.00031 -0.00040 0.97863 D39 -1.19199 -0.00001 -0.00003 -0.00028 -0.00031 -1.19230 D40 0.94981 0.00002 -0.00013 0.00013 0.00000 0.94981 D41 3.06969 0.00004 0.00026 -0.00007 0.00019 3.06988 D42 -0.00651 0.00003 0.00042 0.00079 0.00121 -0.00530 D43 -3.13775 -0.00002 -0.00007 -0.00110 -0.00116 -3.13891 D44 -1.02276 0.00003 0.00011 0.00011 0.00022 -1.02254 D45 -3.12626 0.00000 0.00002 -0.00024 -0.00022 -3.12648 D46 1.01207 0.00001 0.00033 -0.00031 0.00002 1.01209 D47 2.13450 0.00002 0.00024 -0.00012 0.00012 2.13462 D48 0.03100 -0.00001 0.00015 -0.00048 -0.00033 0.03068 D49 -2.11386 0.00000 0.00045 -0.00054 -0.00008 -2.11394 D50 -0.00005 0.00000 0.00001 0.00020 0.00021 0.00016 D51 -3.12543 -0.00001 0.00013 -0.00029 -0.00016 -3.12559 D52 3.12540 0.00001 -0.00013 0.00044 0.00031 3.12571 D53 0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00004 D54 1.04860 -0.00003 -0.00029 -0.00002 -0.00031 1.04828 D55 -1.08967 -0.00003 -0.00024 -0.00035 -0.00058 -1.09025 D56 -3.11836 -0.00003 -0.00072 -0.00006 -0.00078 -3.11914 D57 -0.95927 0.00000 -0.00029 0.00015 -0.00014 -0.95941 D58 -3.09754 0.00000 -0.00023 -0.00018 -0.00041 -3.09795 D59 1.15695 0.00000 -0.00072 0.00011 -0.00061 1.15634 D60 -3.12779 0.00000 0.00015 -0.00011 0.00004 -3.12775 D61 1.01713 0.00000 0.00021 -0.00043 -0.00023 1.01691 D62 -1.01156 0.00000 -0.00028 -0.00014 -0.00043 -1.01199 D63 1.02280 -0.00003 -0.00011 -0.00026 -0.00038 1.02242 D64 -2.13453 -0.00002 -0.00022 0.00021 -0.00001 -2.13454 D65 3.12630 0.00000 -0.00002 0.00001 -0.00001 3.12630 D66 -0.03103 0.00002 -0.00013 0.00048 0.00036 -0.03067 D67 -1.01201 -0.00001 -0.00032 0.00007 -0.00025 -1.01226 D68 2.11384 0.00000 -0.00043 0.00055 0.00012 2.11396 D69 1.08965 0.00003 0.00018 0.00034 0.00052 1.09017 D70 3.11835 0.00003 0.00065 0.00005 0.00070 3.11905 D71 -1.04860 0.00003 0.00024 -0.00004 0.00020 -1.04839 D72 3.09754 0.00000 0.00017 0.00010 0.00027 3.09781 D73 -1.15695 0.00001 0.00065 -0.00019 0.00045 -1.15649 D74 0.95929 0.00000 0.00023 -0.00028 -0.00005 0.95925 D75 -1.01712 0.00000 -0.00026 0.00033 0.00007 -1.01705 D76 1.01158 0.00000 0.00022 0.00004 0.00026 1.01183 D77 3.12782 0.00000 -0.00020 -0.00005 -0.00024 3.12757 D78 -0.00002 0.00000 0.00004 0.00013 0.00017 0.00015 D79 2.12361 0.00000 0.00024 0.00015 0.00039 2.12400 D80 -2.09380 0.00002 0.00040 0.00031 0.00071 -2.09309 D81 -2.12363 0.00000 -0.00015 0.00005 -0.00010 -2.12374 D82 0.00000 0.00000 0.00005 0.00006 0.00011 0.00011 D83 2.06577 0.00002 0.00021 0.00023 0.00043 2.06621 D84 2.09377 -0.00002 -0.00029 -0.00010 -0.00040 2.09338 D85 -2.06578 -0.00002 -0.00009 -0.00009 -0.00018 -2.06596 D86 0.00000 0.00000 0.00006 0.00008 0.00014 0.00014 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-7.570424D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1978 -DE/DX = -0.0003 ! ! R4 R(2,3) 1.5397 -DE/DX = 0.0001 ! ! R5 R(2,10) 1.5622 -DE/DX = 0.0001 ! ! R6 R(2,23) 1.0945 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5205 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.5622 -DE/DX = 0.0001 ! ! R9 R(3,22) 1.0945 -DE/DX = 0.0 ! ! R10 R(4,5) 1.393 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1978 -DE/DX = -0.0003 ! ! R12 R(8,9) 1.5148 -DE/DX = 0.0001 ! ! R13 R(8,11) 1.3388 -DE/DX = 0.0001 ! ! R14 R(8,20) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0928 -DE/DX = 0.0 ! ! R16 R(9,17) 1.555 -DE/DX = 0.0001 ! ! R17 R(10,11) 1.5148 -DE/DX = 0.0001 ! ! R18 R(10,12) 1.0928 -DE/DX = 0.0 ! ! R19 R(10,14) 1.555 -DE/DX = 0.0001 ! ! R20 R(11,21) 1.0866 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0963 -DE/DX = -0.0001 ! ! R22 R(14,16) 1.0941 -DE/DX = -0.0001 ! ! R23 R(14,17) 1.555 -DE/DX = 0.0001 ! ! R24 R(17,18) 1.0963 -DE/DX = -0.0001 ! ! R25 R(17,19) 1.0941 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 109.8158 -DE/DX = 0.0 ! ! A2 A(2,1,7) 128.8391 -DE/DX = 0.0001 ! ! A3 A(5,1,7) 121.3425 -DE/DX = 0.0 ! ! A4 A(1,2,3) 104.5002 -DE/DX = 0.0 ! ! A5 A(1,2,10) 113.2073 -DE/DX = 0.0 ! ! A6 A(1,2,23) 107.6517 -DE/DX = 0.0 ! ! A7 A(3,2,10) 109.7102 -DE/DX = 0.0 ! ! A8 A(3,2,23) 112.7487 -DE/DX = 0.0 ! ! A9 A(10,2,23) 109.0222 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.5003 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.7106 -DE/DX = 0.0 ! ! A12 A(2,3,22) 112.7477 -DE/DX = 0.0 ! ! A13 A(4,3,9) 113.211 -DE/DX = 0.0 ! ! A14 A(4,3,22) 107.647 -DE/DX = 0.0001 ! ! A15 A(9,3,22) 109.0235 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.816 -DE/DX = 0.0 ! ! A17 A(3,4,6) 128.8376 -DE/DX = 0.0001 ! ! A18 A(5,4,6) 121.3432 -DE/DX = 0.0 ! ! A19 A(1,5,4) 111.3663 -DE/DX = 0.0001 ! ! A20 A(9,8,11) 114.4639 -DE/DX = 0.0 ! ! A21 A(9,8,20) 121.4465 -DE/DX = 0.0 ! ! A22 A(11,8,20) 124.083 -DE/DX = 0.0 ! ! A23 A(3,9,8) 106.4786 -DE/DX = 0.0 ! ! A24 A(3,9,13) 109.6667 -DE/DX = 0.0 ! ! A25 A(3,9,17) 108.8263 -DE/DX = 0.0 ! ! A26 A(8,9,13) 113.115 -DE/DX = 0.0 ! ! A27 A(8,9,17) 107.6878 -DE/DX = 0.0 ! ! A28 A(13,9,17) 110.8894 -DE/DX = 0.0 ! ! A29 A(2,10,11) 106.4799 -DE/DX = 0.0 ! ! A30 A(2,10,12) 109.6661 -DE/DX = 0.0 ! ! A31 A(2,10,14) 108.8246 -DE/DX = 0.0 ! ! A32 A(11,10,12) 113.115 -DE/DX = 0.0 ! ! A33 A(11,10,14) 107.6886 -DE/DX = 0.0 ! ! A34 A(12,10,14) 110.8894 -DE/DX = 0.0 ! ! A35 A(8,11,10) 114.4644 -DE/DX = 0.0 ! ! A36 A(8,11,21) 124.0827 -DE/DX = 0.0 ! ! A37 A(10,11,21) 121.4463 -DE/DX = 0.0 ! ! A38 A(10,14,15) 109.8787 -DE/DX = 0.0 ! ! A39 A(10,14,16) 108.7335 -DE/DX = 0.0 ! ! A40 A(10,14,17) 109.5053 -DE/DX = 0.0 ! ! A41 A(15,14,16) 106.5289 -DE/DX = 0.0 ! ! A42 A(15,14,17) 111.2793 -DE/DX = 0.0 ! ! A43 A(16,14,17) 110.8474 -DE/DX = 0.0 ! ! A44 A(9,17,14) 109.506 -DE/DX = 0.0 ! ! A45 A(9,17,18) 109.8792 -DE/DX = 0.0 ! ! A46 A(9,17,19) 108.7325 -DE/DX = 0.0 ! ! A47 A(14,17,18) 111.2795 -DE/DX = 0.0 ! ! A48 A(14,17,19) 110.8469 -DE/DX = 0.0 ! ! A49 A(18,17,19) 106.5289 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.2061 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 119.1287 -DE/DX = 0.0 ! ! D3 D(5,1,2,23) -120.3017 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -179.6144 -DE/DX = 0.0 ! ! D5 D(7,1,2,10) -60.2796 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) 60.29 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.3658 -DE/DX = 0.0 ! ! D8 D(7,1,5,4) 179.8262 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0104 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 121.663 -DE/DX = 0.0 ! ! D11 D(1,2,3,22) -116.6243 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) -121.6792 -DE/DX = 0.0 ! ! D13 D(10,2,3,9) -0.0058 -DE/DX = 0.0 ! ! D14 D(10,2,3,22) 121.707 -DE/DX = 0.0 ! ! D15 D(23,2,3,4) 116.6094 -DE/DX = 0.0 ! ! D16 D(23,2,3,9) -121.7172 -DE/DX = 0.0 ! ! D17 D(23,2,3,22) -0.0045 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -171.9074 -DE/DX = 0.0 ! ! D19 D(1,2,10,12) 65.3762 -DE/DX = 0.0 ! ! D20 D(1,2,10,14) -56.0827 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) -55.613 -DE/DX = 0.0 ! ! D22 D(3,2,10,12) -178.3294 -DE/DX = 0.0 ! ! D23 D(3,2,10,14) 60.2117 -DE/DX = 0.0 ! ! D24 D(23,2,10,11) 68.3041 -DE/DX = 0.0 ! ! D25 D(23,2,10,12) -54.4123 -DE/DX = 0.0 ! ! D26 D(23,2,10,14) -175.8712 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.2241 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) 179.5735 -DE/DX = 0.0 ! ! D29 D(9,3,4,5) -119.1133 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) 60.2362 -DE/DX = 0.0 ! ! D31 D(22,3,4,5) 120.3163 -DE/DX = 0.0 ! ! D32 D(22,3,4,6) -60.3342 -DE/DX = 0.0 ! ! D33 D(2,3,9,8) 55.6212 -DE/DX = 0.0 ! ! D34 D(2,3,9,13) 178.3371 -DE/DX = 0.0 ! ! D35 D(2,3,9,17) -60.2027 -DE/DX = 0.0 ! ! D36 D(4,3,9,8) 171.9182 -DE/DX = 0.0 ! ! D37 D(4,3,9,13) -65.3658 -DE/DX = 0.0 ! ! D38 D(4,3,9,17) 56.0943 -DE/DX = 0.0 ! ! D39 D(22,3,9,8) -68.2958 -DE/DX = 0.0 ! ! D40 D(22,3,9,13) 54.4201 -DE/DX = 0.0 ! ! D41 D(22,3,9,17) 175.8803 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -0.373 -DE/DX = 0.0 ! ! D43 D(6,4,5,1) -179.7797 -DE/DX = 0.0 ! ! D44 D(11,8,9,3) -58.5999 -DE/DX = 0.0 ! ! D45 D(11,8,9,13) -179.1214 -DE/DX = 0.0 ! ! D46 D(11,8,9,17) 57.9871 -DE/DX = 0.0 ! ! D47 D(20,8,9,3) 122.2979 -DE/DX = 0.0 ! ! D48 D(20,8,9,13) 1.7764 -DE/DX = 0.0 ! ! D49 D(20,8,9,17) -121.1151 -DE/DX = 0.0 ! ! D50 D(9,8,11,10) -0.0029 -DE/DX = 0.0 ! ! D51 D(9,8,11,21) -179.074 -DE/DX = 0.0 ! ! D52 D(20,8,11,10) 179.0723 -DE/DX = 0.0 ! ! D53 D(20,8,11,21) 0.0013 -DE/DX = 0.0 ! ! D54 D(3,9,17,14) 60.0801 -DE/DX = 0.0 ! ! D55 D(3,9,17,18) -62.4333 -DE/DX = 0.0 ! ! D56 D(3,9,17,19) -178.6691 -DE/DX = 0.0 ! ! D57 D(8,9,17,14) -54.9622 -DE/DX = 0.0 ! ! D58 D(8,9,17,18) -177.4757 -DE/DX = 0.0 ! ! D59 D(8,9,17,19) 66.2885 -DE/DX = 0.0 ! ! D60 D(13,9,17,14) -179.209 -DE/DX = 0.0 ! ! D61 D(13,9,17,18) 58.2775 -DE/DX = 0.0 ! ! D62 D(13,9,17,19) -57.9583 -DE/DX = 0.0 ! ! D63 D(2,10,11,8) 58.6022 -DE/DX = 0.0 ! ! D64 D(2,10,11,21) -122.2996 -DE/DX = 0.0 ! ! D65 D(12,10,11,8) 179.124 -DE/DX = 0.0 ! ! D66 D(12,10,11,21) -1.7779 -DE/DX = 0.0 ! ! D67 D(14,10,11,8) -57.9839 -DE/DX = 0.0 ! ! D68 D(14,10,11,21) 121.1143 -DE/DX = 0.0 ! ! D69 D(2,10,14,15) 62.4323 -DE/DX = 0.0 ! ! D70 D(2,10,14,16) 178.6683 -DE/DX = 0.0 ! ! D71 D(2,10,14,17) -60.0801 -DE/DX = 0.0 ! ! D72 D(11,10,14,15) 177.4758 -DE/DX = 0.0 ! ! D73 D(11,10,14,16) -66.2882 -DE/DX = 0.0 ! ! D74 D(11,10,14,17) 54.9634 -DE/DX = 0.0 ! ! D75 D(12,10,14,15) -58.2768 -DE/DX = 0.0 ! ! D76 D(12,10,14,16) 57.9592 -DE/DX = 0.0 ! ! D77 D(12,10,14,17) 179.2107 -DE/DX = 0.0 ! ! D78 D(10,14,17,9) -0.0014 -DE/DX = 0.0 ! ! D79 D(10,14,17,18) 121.6737 -DE/DX = 0.0 ! ! D80 D(10,14,17,19) -119.966 -DE/DX = 0.0 ! ! D81 D(15,14,17,9) -121.6752 -DE/DX = 0.0 ! ! D82 D(15,14,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,14,17,19) 118.3602 -DE/DX = 0.0 ! ! D84 D(16,14,17,9) 119.9643 -DE/DX = 0.0 ! ! D85 D(16,14,17,18) -118.3606 -DE/DX = 0.0 ! ! D86 D(16,14,17,19) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455264 1.150037 -0.214129 2 6 0 0.120734 0.770038 -0.835896 3 6 0 0.120191 -0.769649 -0.836496 4 6 0 1.454570 -1.151078 -0.215266 5 8 0 2.164753 -0.000914 0.121324 6 8 0 1.898748 -2.242646 -0.001034 7 8 0 1.900479 2.241110 0.000444 8 6 0 -2.336266 -0.668505 -0.654535 9 6 0 -1.108362 -1.296414 -0.028006 10 6 0 -1.107534 1.297030 -0.027116 11 6 0 -2.335821 0.670325 -0.654108 12 1 0 -1.123063 2.389420 -0.052130 13 1 0 -1.124589 -2.388775 -0.053754 14 6 0 -1.005983 0.777285 1.434949 15 1 0 -0.101343 1.174708 1.909867 16 1 0 -1.854106 1.166727 2.006037 17 6 0 -1.006458 -0.777715 1.434415 18 1 0 -0.102063 -1.176019 1.909056 19 1 0 -1.854820 -1.167022 2.005242 20 1 0 -3.144542 -1.277011 -1.050798 21 1 0 -3.143703 1.279617 -1.049965 22 1 0 0.091046 -1.192461 -1.845610 23 1 0 0.091967 1.193673 -1.844675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520513 0.000000 3 C 2.419701 1.539688 0.000000 4 C 2.301115 2.419708 1.520520 0.000000 5 O 1.393051 2.385090 2.385080 1.393029 0.000000 6 O 3.428174 3.596469 2.455805 1.197793 2.260772 7 O 1.197790 2.455811 3.596466 3.428164 2.260780 8 C 4.228090 2.852919 2.465263 3.846592 4.615930 9 C 3.548512 2.536451 1.562203 2.573870 3.523336 10 C 2.573812 1.562206 2.536448 3.548663 3.523430 11 C 3.846560 2.465290 2.852856 4.228139 4.615954 12 H 2.865324 2.187171 3.484341 4.382458 4.068602 13 H 4.382299 3.484347 2.187174 2.865317 4.068453 14 C 2.985990 2.535011 2.969972 3.534985 3.519201 15 H 2.633437 2.784293 3.372256 3.513736 3.117077 16 H 3.985140 3.483380 3.965778 4.610179 4.589854 17 C 3.534685 2.969918 2.535043 2.986220 3.519121 18 H 3.513363 3.372171 2.784347 2.633719 3.116940 19 H 4.609883 3.965738 3.483396 3.985345 4.589763 20 H 5.267711 3.859873 3.310864 4.676088 5.584882 21 H 4.676100 3.310898 3.859801 5.267743 5.584925 22 H 3.163876 2.207217 1.094500 2.125778 3.096591 23 H 2.125832 1.094500 2.207228 3.163783 3.096552 6 7 8 9 10 6 O 0.000000 7 O 4.483757 0.000000 8 C 4.565120 5.181203 0.000000 9 C 3.152584 4.644137 1.514779 0.000000 10 C 4.644105 3.152806 2.401409 2.593444 0.000000 11 C 5.181069 4.565309 1.338831 2.401400 1.514783 12 H 5.530821 3.027634 3.344497 3.685942 1.092786 13 H 3.027326 5.530806 2.188247 1.092785 3.685941 14 C 4.429389 3.556419 2.868084 2.539872 1.555019 15 H 4.396613 2.964862 3.868911 3.297860 2.186158 16 H 5.453079 4.390172 3.267905 3.280325 2.169807 17 C 3.556228 4.429432 2.478715 1.555028 2.539854 18 H 2.964689 4.396562 3.438202 2.186171 3.297834 19 H 4.389918 5.453151 2.748586 2.169802 3.280315 20 H 5.241109 6.239753 1.086560 2.278708 3.438461 21 H 6.239623 5.241336 2.145577 3.438452 2.278708 22 H 2.788034 4.297834 2.754094 2.180153 3.307730 23 H 4.297878 2.787886 3.283360 3.307810 2.180138 11 12 13 14 15 11 C 0.000000 12 H 2.188252 0.000000 13 H 3.344488 4.778196 0.000000 14 C 2.478724 2.196382 3.500606 0.000000 15 H 3.438206 2.523662 4.195384 1.096296 0.000000 16 H 2.748606 2.503089 4.173312 1.094129 1.755417 17 C 2.868092 3.500594 2.196388 1.555000 2.203915 18 H 3.868911 4.195360 2.523680 2.203916 2.350727 19 H 3.267927 4.173311 2.503075 2.196836 2.927025 20 H 2.145579 4.304234 2.512036 3.869432 4.902807 21 H 1.086560 2.512036 4.304225 3.316170 4.245888 22 H 3.283190 4.185750 2.473800 3.980633 4.443434 23 H 2.754178 2.473727 4.185850 3.483505 3.759563 16 17 18 19 20 16 H 0.000000 17 C 2.196841 0.000000 18 H 2.927032 1.096294 0.000000 19 H 2.333749 1.094130 1.755417 0.000000 20 H 4.120840 3.316170 4.245894 3.318864 0.000000 21 H 3.318879 3.869441 4.902808 4.120868 2.556628 22 H 4.917781 3.483547 3.759665 4.314638 3.332852 23 H 4.314616 3.980621 4.443376 4.917796 4.148434 21 22 23 21 H 0.000000 22 H 4.148231 0.000000 23 H 3.332943 2.386134 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 -1.447967 -1.150537 -0.183811 2 6 0 -0.123850 -0.769868 -0.827056 3 6 0 -0.123822 0.769820 -0.827101 4 6 0 -1.448048 1.150579 -0.184117 5 8 0 -2.152287 0.000056 0.163556 6 8 0 -1.889042 2.241920 0.037709 7 8 0 -1.889277 -2.241837 0.037573 8 6 0 2.335302 0.669431 -0.685145 9 6 0 1.117542 1.296704 -0.038503 10 6 0 1.117580 -1.296741 -0.038549 11 6 0 2.335304 -0.669399 -0.685201 12 1 0 1.133060 -2.389116 -0.064212 13 1 0 1.132990 2.389079 -0.064111 14 6 0 1.039646 -0.777557 1.425165 15 1 0 0.142979 -1.175453 1.914584 16 1 0 1.897071 -1.166922 1.982244 17 6 0 1.039602 0.777443 1.425192 18 1 0 0.142914 1.175274 1.914622 19 1 0 1.897006 1.166828 1.982291 20 1 0 3.136828 1.278350 -1.094276 21 1 0 3.136842 -1.278278 -1.094365 22 1 0 -0.111228 1.193005 -1.836402 23 1 0 -0.111350 -1.193129 -1.836325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2702826 0.9074651 0.6736156 ********************************************************************** 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 -- -19.22048 -19.16120 -19.16119 -10.33627 -10.33625 Alpha occ. eigenvalues -- -10.22813 -10.22793 -10.21946 -10.21943 -10.20130 Alpha occ. eigenvalues -- -10.20079 -10.20061 -10.20045 -1.13833 -1.07375 Alpha occ. eigenvalues -- -1.03461 -0.89396 -0.79629 -0.78109 -0.75896 Alpha occ. eigenvalues -- -0.68888 -0.63767 -0.63509 -0.60875 -0.56758 Alpha occ. eigenvalues -- -0.54161 -0.51266 -0.51219 -0.48320 -0.46833 Alpha occ. eigenvalues -- -0.46034 -0.43989 -0.43851 -0.42625 -0.42167 Alpha occ. eigenvalues -- -0.40780 -0.40617 -0.40230 -0.37929 -0.37767 Alpha occ. eigenvalues -- -0.33377 -0.33007 -0.32989 -0.32215 -0.30393 Alpha occ. eigenvalues -- -0.27704 -0.26438 Alpha virt. eigenvalues -- -0.03122 -0.00786 0.00139 0.06845 0.09682 Alpha virt. eigenvalues -- 0.10856 0.12214 0.12629 0.14260 0.14455 Alpha virt. eigenvalues -- 0.15696 0.16544 0.17180 0.17872 0.18641 Alpha virt. eigenvalues -- 0.18920 0.20839 0.21274 0.22510 0.24733 Alpha virt. eigenvalues -- 0.25042 0.27232 0.33494 0.33970 0.34171 Alpha virt. eigenvalues -- 0.36547 0.39383 0.41768 0.45287 0.47231 Alpha virt. eigenvalues -- 0.49933 0.52027 0.53938 0.55500 0.57755 Alpha virt. eigenvalues -- 0.58041 0.59490 0.59965 0.61231 0.62183 Alpha virt. eigenvalues -- 0.62480 0.62549 0.63932 0.66107 0.67598 Alpha virt. eigenvalues -- 0.70109 0.70112 0.70214 0.74763 0.75653 Alpha virt. eigenvalues -- 0.77340 0.79177 0.80725 0.81537 0.82992 Alpha virt. eigenvalues -- 0.83149 0.83511 0.84010 0.85485 0.85845 Alpha virt. eigenvalues -- 0.85967 0.87637 0.89143 0.90599 0.94613 Alpha virt. eigenvalues -- 0.94730 0.97308 0.98022 1.00594 1.01390 Alpha virt. eigenvalues -- 1.02120 1.06453 1.07397 1.07654 1.11046 Alpha virt. eigenvalues -- 1.12710 1.17550 1.19649 1.22345 1.24070 Alpha virt. eigenvalues -- 1.28439 1.33088 1.36373 1.39467 1.39574 Alpha virt. eigenvalues -- 1.45516 1.48291 1.52905 1.56827 1.60428 Alpha virt. eigenvalues -- 1.60808 1.62724 1.66323 1.67751 1.68168 Alpha virt. eigenvalues -- 1.70426 1.71802 1.72569 1.72932 1.76193 Alpha virt. eigenvalues -- 1.76460 1.77684 1.78933 1.80587 1.84469 Alpha virt. eigenvalues -- 1.85317 1.86644 1.88113 1.89133 1.89879 Alpha virt. eigenvalues -- 1.95072 1.97345 1.98942 1.99841 2.00304 Alpha virt. eigenvalues -- 2.02242 2.04304 2.05555 2.05659 2.11042 Alpha virt. eigenvalues -- 2.14012 2.16991 2.20927 2.22371 2.24414 Alpha virt. eigenvalues -- 2.26607 2.31783 2.33432 2.34526 2.38657 Alpha virt. eigenvalues -- 2.41866 2.44108 2.44582 2.45640 2.49749 Alpha virt. eigenvalues -- 2.53185 2.58693 2.60776 2.61426 2.64846 Alpha virt. eigenvalues -- 2.65893 2.69576 2.71372 2.73225 2.73647 Alpha virt. eigenvalues -- 2.74221 2.80618 2.81085 2.84862 2.88779 Alpha virt. eigenvalues -- 2.95474 2.98652 3.00486 3.13769 3.22293 Alpha virt. eigenvalues -- 4.04320 4.11532 4.12430 4.23889 4.25422 Alpha virt. eigenvalues -- 4.34725 4.41107 4.43056 4.52485 4.59061 Alpha virt. eigenvalues -- 4.63952 4.87449 4.97925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.385940 0.281816 -0.040012 -0.015392 0.208867 -0.000013 2 C 0.281816 5.427874 0.241976 -0.040006 -0.091139 0.003338 3 C -0.040012 0.241976 5.427913 0.281810 -0.091129 -0.075079 4 C -0.015392 -0.040006 0.281810 4.385960 0.208868 0.598632 5 O 0.208867 -0.091139 -0.091129 0.208868 8.336596 -0.064846 6 O -0.000013 0.003338 -0.075079 0.598632 -0.064846 7.970082 7 O 0.598642 -0.075064 0.003338 -0.000013 -0.064847 -0.000031 8 C 0.000900 -0.027359 -0.038523 0.003908 -0.000119 0.000079 9 C 0.000224 -0.036488 0.342058 -0.024661 0.000153 0.002065 10 C -0.024658 0.342036 -0.036485 0.000229 0.000158 -0.000012 11 C 0.003906 -0.038516 -0.027361 0.000901 -0.000119 -0.000008 12 H -0.002351 -0.040466 0.005699 -0.000080 0.000087 0.000001 13 H -0.000080 0.005699 -0.040464 -0.002352 0.000087 0.003693 14 C -0.006737 -0.039363 -0.022925 0.001739 0.001001 0.000036 15 H 0.009810 -0.010579 0.001814 -0.000545 -0.000533 -0.000002 16 H 0.000107 0.005472 0.000128 -0.000042 0.000015 -0.000001 17 C 0.001741 -0.022925 -0.039361 -0.006733 0.001004 -0.002610 18 H -0.000546 0.001814 -0.010577 0.009803 -0.000532 0.001689 19 H -0.000042 0.000128 0.005471 0.000107 0.000015 -0.000007 20 H 0.000012 0.000050 0.003104 -0.000113 0.000000 0.000001 21 H -0.000113 0.003104 0.000050 0.000012 0.000000 0.000000 22 H 0.003709 -0.028785 0.356936 -0.028641 0.001877 -0.000878 23 H -0.028645 0.356960 -0.028788 0.003707 0.001876 -0.000036 7 8 9 10 11 12 1 C 0.598642 0.000900 0.000224 -0.024658 0.003906 -0.002351 2 C -0.075064 -0.027359 -0.036488 0.342036 -0.038516 -0.040466 3 C 0.003338 -0.038523 0.342058 -0.036485 -0.027361 0.005699 4 C -0.000013 0.003908 -0.024661 0.000229 0.000901 -0.000080 5 O -0.064847 -0.000119 0.000153 0.000158 -0.000119 0.000087 6 O -0.000031 0.000079 0.002065 -0.000012 -0.000008 0.000001 7 O 7.970070 -0.000008 -0.000012 0.002064 0.000078 0.003691 8 C -0.000008 4.941912 0.382218 -0.045204 0.663003 0.006244 9 C -0.000012 0.382218 4.932173 -0.002609 -0.045204 -0.000120 10 C 0.002064 -0.045204 -0.002609 4.932182 0.382223 0.371796 11 C 0.000078 0.663003 -0.045204 0.382223 4.941904 -0.032823 12 H 0.003691 0.006244 -0.000120 0.371796 -0.032823 0.582327 13 H 0.000001 -0.032823 0.371793 -0.000120 0.006244 -0.000001 14 C -0.002609 -0.031620 -0.040010 0.373635 -0.036213 -0.037239 15 H 0.001687 0.000992 0.001196 -0.031854 0.004614 -0.001353 16 H -0.000007 0.001936 0.001431 -0.030633 -0.003987 -0.002656 17 C 0.000036 -0.036213 0.373624 -0.040013 -0.031622 0.005102 18 H -0.000002 0.004613 -0.031849 0.001195 0.000992 -0.000129 19 H -0.000001 -0.003988 -0.030633 0.001431 0.001936 -0.000138 20 H 0.000000 0.369397 -0.045120 0.005429 -0.045129 -0.000123 21 H 0.000001 -0.045129 0.005429 -0.045119 0.369397 -0.005366 22 H -0.000036 -0.003675 -0.024713 0.002395 0.000370 -0.000129 23 H -0.000882 0.000370 0.002396 -0.024711 -0.003674 -0.003501 13 14 15 16 17 18 1 C -0.000080 -0.006737 0.009810 0.000107 0.001741 -0.000546 2 C 0.005699 -0.039363 -0.010579 0.005472 -0.022925 0.001814 3 C -0.040464 -0.022925 0.001814 0.000128 -0.039361 -0.010577 4 C -0.002352 0.001739 -0.000545 -0.000042 -0.006733 0.009803 5 O 0.000087 0.001001 -0.000533 0.000015 0.001004 -0.000532 6 O 0.003693 0.000036 -0.000002 -0.000001 -0.002610 0.001689 7 O 0.000001 -0.002609 0.001687 -0.000007 0.000036 -0.000002 8 C -0.032823 -0.031620 0.000992 0.001936 -0.036213 0.004613 9 C 0.371793 -0.040010 0.001196 0.001431 0.373624 -0.031849 10 C -0.000120 0.373635 -0.031854 -0.030633 -0.040013 0.001195 11 C 0.006244 -0.036213 0.004614 -0.003987 -0.031622 0.000992 12 H -0.000001 -0.037239 -0.001353 -0.002656 0.005102 -0.000129 13 H 0.582316 0.005101 -0.000129 -0.000138 -0.037235 -0.001353 14 C 0.005101 5.102632 0.364703 0.371871 0.344776 -0.032692 15 H -0.000129 0.364703 0.566231 -0.032958 -0.032693 -0.007246 16 H -0.000138 0.371871 -0.032958 0.569882 -0.029371 0.003838 17 C -0.037235 0.344776 -0.032693 -0.029371 5.102627 0.364704 18 H -0.001353 -0.032692 -0.007246 0.003838 0.364704 0.566218 19 H -0.002656 -0.029372 0.003838 -0.010146 0.371873 -0.032958 20 H -0.005366 -0.000172 0.000018 -0.000011 0.003509 -0.000169 21 H -0.000123 0.003508 -0.000169 0.000542 -0.000172 0.000018 22 H -0.003499 0.000050 -0.000015 0.000012 0.004897 0.000082 23 H -0.000129 0.004897 0.000082 -0.000150 0.000050 -0.000015 19 20 21 22 23 1 C -0.000042 0.000012 -0.000113 0.003709 -0.028645 2 C 0.000128 0.000050 0.003104 -0.028785 0.356960 3 C 0.005471 0.003104 0.000050 0.356936 -0.028788 4 C 0.000107 -0.000113 0.000012 -0.028641 0.003707 5 O 0.000015 0.000000 0.000000 0.001877 0.001876 6 O -0.000007 0.000001 0.000000 -0.000878 -0.000036 7 O -0.000001 0.000000 0.000001 -0.000036 -0.000882 8 C -0.003988 0.369397 -0.045129 -0.003675 0.000370 9 C -0.030633 -0.045120 0.005429 -0.024713 0.002396 10 C 0.001431 0.005429 -0.045119 0.002395 -0.024711 11 C 0.001936 -0.045129 0.369397 0.000370 -0.003674 12 H -0.000138 -0.000123 -0.005366 -0.000129 -0.003501 13 H -0.002656 -0.005366 -0.000123 -0.003499 -0.000129 14 C -0.029372 -0.000172 0.003508 0.000050 0.004897 15 H 0.003838 0.000018 -0.000169 -0.000015 0.000082 16 H -0.010146 -0.000011 0.000542 0.000012 -0.000150 17 C 0.371873 0.003509 -0.000172 0.004897 0.000050 18 H -0.032958 -0.000169 0.000018 0.000082 -0.000015 19 H 0.569884 0.000542 -0.000011 -0.000150 0.000012 20 H 0.000542 0.579925 -0.006437 0.000684 -0.000010 21 H -0.000011 -0.006437 0.579927 -0.000010 0.000684 22 H -0.000150 0.000684 -0.000010 0.539947 -0.006644 23 H 0.000012 -0.000010 0.000684 -0.006644 0.539921 Mulliken charges: 1 1 C 0.622915 2 C -0.219576 3 C -0.219592 4 C 0.622903 5 O -0.447342 6 O -0.436093 7 O -0.436095 8 C -0.110913 9 C -0.133343 10 C -0.133356 11 C -0.110910 12 H 0.151530 13 H 0.151534 14 C -0.294998 15 H 0.163093 16 H 0.154866 17 C -0.294994 18 H 0.163102 19 H 0.154865 20 H 0.139978 21 H 0.139977 22 H 0.186218 23 H 0.186232 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.622915 2 C -0.033345 3 C -0.033375 4 C 0.622903 5 O -0.447342 6 O -0.436093 7 O -0.436095 8 C 0.029065 9 C 0.018191 10 C 0.018174 11 C 0.029067 14 C 0.022962 17 C 0.022973 Electronic spatial extent (au): = 1833.9614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5541 Y= -0.0002 Z= -1.3851 Tot= 4.7601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1658 YY= -82.5607 ZZ= -70.1429 XY= -0.0004 XZ= 2.0126 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2093 YY= -4.6042 ZZ= 7.8135 XY= -0.0004 XZ= 2.0126 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1383 YYY= -0.0019 ZZZ= -0.2569 XYY= 25.4935 XXY= 0.0035 XXZ= -7.5394 XZZ= -8.7697 YZZ= -0.0002 YYZ= -3.3295 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.7882 YYYY= -841.2622 ZZZZ= -365.8011 XXXY= -0.0074 XXXZ= -5.4336 YYYX= 0.0022 YYYZ= -0.0002 ZZZX= 5.7543 ZZZY= 0.0022 XXYY= -360.9415 XXZZ= -248.0295 YYZZ= -182.7199 XXYZ= -0.0034 YYXZ= -0.5981 ZZXY= 0.0002 N-N= 8.324548463669D+02 E-N=-3.092182663657D+03 KE= 6.072047399795D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d)|C10H10O3|JS4211|29 -Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||JS_exo_product_op td||0,1|C,1.4552635166,1.15003652,-0.214128988|C,0.1207341413,0.770038 2436,-0.8358957073|C,0.1201909913,-0.7696491771,-0.8364957772|C,1.4545 701655,-1.1510782703,-0.2152663991|O,2.1647534004,-0.0009143207,0.1213 239359|O,1.8987478249,-2.242645537,-0.0010337921|O,1.9004792168,2.2411 10427,0.0004436505|C,-2.3362658351,-0.668505083,-0.6545352195|C,-1.108 3615294,-1.296413851,-0.0280064632|C,-1.1075335059,1.2970303431,-0.027 1161135|C,-2.3358210817,0.670325384,-0.6541078158|H,-1.1230632393,2.38 94200604,-0.0521298365|H,-1.1245892283,-2.3887750714,-0.0537540383|C,- 1.0059829158,0.777285017,1.4349494697|H,-0.1013431874,1.1747075311,1.9 098669201|H,-1.8541056247,1.166727233,2.0060372944|C,-1.0064584386,-0. 7777147368,1.4344153689|H,-0.1020632975,-1.1760192377,1.9090563872|H,- 1.8548201082,-1.1670218423,2.0052419051|H,-3.1445416017,-1.2770107801, -1.0507982191|H,-3.1437031752,1.2796167146,-1.0499653333|H,0.091045993 6,-1.192460738,-1.8456102023|H,0.0919665183,1.1936731715,-1.8446750266 ||Version=EM64W-G09RevD.01|State=1-A|HF=-612.7557847|RMSD=9.093e-009|R MSF=1.142e-004|Dipole=-1.8003401,0.0008808,-0.5157433|Quadrupole=-2.43 25421,-3.4231049,5.855647,-0.0001619,-1.3622779,-0.0021812|PG=C01 [X(C 10H10O3)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 10:44:02 2013.