Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9256. 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 01-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_ exo_product.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- Opt_exo_product --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 3.70737 -1.47794 1.41384 C 3.04035 -0.65052 0.40696 C 5.12202 -1.25564 1.13809 O 1.80991 -0.71189 0.15039 O 6.06035 -1.60515 1.90029 C 6.56118 0.39361 -0.18281 H 7.52484 0.05841 0.13952 C 5.31196 -0.52544 -0.18286 H 5.37237 -1.23404 -0.98232 C 4.01679 0.28423 -0.31126 H 3.72882 0.51491 -1.31563 C 4.2158 1.59753 0.39663 H 3.29864 2.11154 0.59544 C 6.37988 0.90243 1.29037 H 6.72343 0.19092 2.01191 H 6.97318 1.79167 1.33686 C 4.91169 1.21511 1.6563 H 4.91975 1.97814 2.40637 H 4.38989 0.35825 2.02835 C 5.1336 2.4188 -0.49788 C 6.36539 1.87388 -0.66406 H 7.16596 2.42722 -1.10879 H 4.82732 3.32482 -0.97768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.464 estimate D2E/DX2 ! ! R2 R(1,3) 1.4583 estimate D2E/DX2 ! ! R3 R(2,4) 1.2584 estimate D2E/DX2 ! ! R4 R(2,10) 1.5307 estimate D2E/DX2 ! ! R5 R(3,5) 1.2584 estimate D2E/DX2 ! ! R6 R(3,8) 1.5212 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.5509 estimate D2E/DX2 ! ! R9 R(6,14) 1.5691 estimate D2E/DX2 ! ! R10 R(6,21) 1.5688 estimate D2E/DX2 ! ! R11 R(8,9) 1.07 estimate D2E/DX2 ! ! R12 R(8,10) 1.5328 estimate D2E/DX2 ! ! R13 R(10,11) 1.07 estimate D2E/DX2 ! ! R14 R(10,12) 1.5051 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,17) 1.4891 estimate D2E/DX2 ! ! R17 R(12,20) 1.5222 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! R20 R(14,17) 1.5451 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.3571 estimate D2E/DX2 ! ! R24 R(20,23) 1.07 estimate D2E/DX2 ! ! R25 R(21,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.0482 estimate D2E/DX2 ! ! A2 A(1,2,4) 123.9273 estimate D2E/DX2 ! ! A3 A(1,2,10) 112.1603 estimate D2E/DX2 ! ! A4 A(4,2,10) 123.9072 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.5037 estimate D2E/DX2 ! ! A6 A(1,3,8) 111.0065 estimate D2E/DX2 ! ! A7 A(5,3,8) 124.4832 estimate D2E/DX2 ! ! A8 A(7,6,8) 122.6714 estimate D2E/DX2 ! ! A9 A(7,6,14) 85.5736 estimate D2E/DX2 ! ! A10 A(7,6,21) 120.0261 estimate D2E/DX2 ! ! A11 A(8,6,14) 95.6892 estimate D2E/DX2 ! ! A12 A(8,6,21) 117.2981 estimate D2E/DX2 ! ! A13 A(14,6,21) 88.1438 estimate D2E/DX2 ! ! A14 A(3,8,6) 112.6431 estimate D2E/DX2 ! ! A15 A(3,8,9) 109.7523 estimate D2E/DX2 ! ! A16 A(3,8,10) 102.7557 estimate D2E/DX2 ! ! A17 A(6,8,9) 110.3032 estimate D2E/DX2 ! ! A18 A(6,8,10) 111.5672 estimate D2E/DX2 ! ! A19 A(9,8,10) 109.5685 estimate D2E/DX2 ! ! A20 A(2,10,8) 100.2026 estimate D2E/DX2 ! ! A21 A(2,10,11) 113.6031 estimate D2E/DX2 ! ! A22 A(2,10,12) 113.3591 estimate D2E/DX2 ! ! A23 A(8,10,11) 114.8295 estimate D2E/DX2 ! ! A24 A(8,10,12) 108.046 estimate D2E/DX2 ! ! A25 A(11,10,12) 106.795 estimate D2E/DX2 ! ! A26 A(10,12,13) 113.1543 estimate D2E/DX2 ! ! A27 A(10,12,17) 103.6251 estimate D2E/DX2 ! ! A28 A(10,12,20) 105.9087 estimate D2E/DX2 ! ! A29 A(13,12,17) 111.5169 estimate D2E/DX2 ! ! A30 A(13,12,20) 111.5203 estimate D2E/DX2 ! ! A31 A(17,12,20) 110.7264 estimate D2E/DX2 ! ! A32 A(6,14,15) 112.3573 estimate D2E/DX2 ! ! A33 A(6,14,16) 104.2542 estimate D2E/DX2 ! ! A34 A(6,14,17) 113.4391 estimate D2E/DX2 ! ! A35 A(15,14,16) 110.1999 estimate D2E/DX2 ! ! A36 A(15,14,17) 106.258 estimate D2E/DX2 ! ! A37 A(16,14,17) 110.391 estimate D2E/DX2 ! ! A38 A(12,17,14) 107.2002 estimate D2E/DX2 ! ! A39 A(12,17,18) 114.4182 estimate D2E/DX2 ! ! A40 A(12,17,19) 105.7778 estimate D2E/DX2 ! ! A41 A(14,17,18) 107.6485 estimate D2E/DX2 ! ! A42 A(14,17,19) 112.5628 estimate D2E/DX2 ! ! A43 A(18,17,19) 109.3282 estimate D2E/DX2 ! ! A44 A(12,20,21) 113.7397 estimate D2E/DX2 ! ! A45 A(12,20,23) 123.2142 estimate D2E/DX2 ! ! A46 A(21,20,23) 123.0171 estimate D2E/DX2 ! ! A47 A(6,21,20) 117.0375 estimate D2E/DX2 ! ! A48 A(6,21,22) 121.4725 estimate D2E/DX2 ! ! A49 A(20,21,22) 121.4891 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 168.2462 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -10.9562 estimate D2E/DX2 ! ! D3 D(2,1,3,5) 168.0358 estimate D2E/DX2 ! ! D4 D(2,1,3,8) -11.0645 estimate D2E/DX2 ! ! D5 D(1,2,10,8) 27.5763 estimate D2E/DX2 ! ! D6 D(1,2,10,11) 150.5505 estimate D2E/DX2 ! ! D7 D(1,2,10,12) -87.2954 estimate D2E/DX2 ! ! D8 D(4,2,10,8) -151.6263 estimate D2E/DX2 ! ! D9 D(4,2,10,11) -28.6521 estimate D2E/DX2 ! ! D10 D(4,2,10,12) 93.502 estimate D2E/DX2 ! ! D11 D(1,3,8,6) 148.3828 estimate D2E/DX2 ! ! D12 D(1,3,8,9) -88.3009 estimate D2E/DX2 ! ! D13 D(1,3,8,10) 28.1971 estimate D2E/DX2 ! ! D14 D(5,3,8,6) -30.7177 estimate D2E/DX2 ! ! D15 D(5,3,8,9) 92.5985 estimate D2E/DX2 ! ! D16 D(5,3,8,10) -150.9034 estimate D2E/DX2 ! ! D17 D(7,6,8,3) 49.231 estimate D2E/DX2 ! ! D18 D(7,6,8,9) -73.7779 estimate D2E/DX2 ! ! D19 D(7,6,8,10) 164.1999 estimate D2E/DX2 ! ! D20 D(14,6,8,3) -39.1501 estimate D2E/DX2 ! ! D21 D(14,6,8,9) -162.159 estimate D2E/DX2 ! ! D22 D(14,6,8,10) 75.8189 estimate D2E/DX2 ! ! D23 D(21,6,8,3) -129.9972 estimate D2E/DX2 ! ! D24 D(21,6,8,9) 106.9939 estimate D2E/DX2 ! ! D25 D(21,6,8,10) -15.0282 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -43.282 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 76.0396 estimate D2E/DX2 ! ! D28 D(7,6,14,17) -163.8302 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 79.1571 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -161.5213 estimate D2E/DX2 ! ! D31 D(8,6,14,17) -41.3911 estimate D2E/DX2 ! ! D32 D(21,6,14,15) -163.591 estimate D2E/DX2 ! ! D33 D(21,6,14,16) -44.2694 estimate D2E/DX2 ! ! D34 D(21,6,14,17) 75.8608 estimate D2E/DX2 ! ! D35 D(7,6,21,20) -151.6783 estimate D2E/DX2 ! ! D36 D(7,6,21,22) 28.6718 estimate D2E/DX2 ! ! D37 D(8,6,21,20) 27.5713 estimate D2E/DX2 ! ! D38 D(8,6,21,22) -152.0787 estimate D2E/DX2 ! ! D39 D(14,6,21,20) -67.8736 estimate D2E/DX2 ! ! D40 D(14,6,21,22) 112.4764 estimate D2E/DX2 ! ! D41 D(3,8,10,2) -31.4011 estimate D2E/DX2 ! ! D42 D(3,8,10,11) -153.5109 estimate D2E/DX2 ! ! D43 D(3,8,10,12) 87.4375 estimate D2E/DX2 ! ! D44 D(6,8,10,2) -152.327 estimate D2E/DX2 ! ! D45 D(6,8,10,11) 85.5632 estimate D2E/DX2 ! ! D46 D(6,8,10,12) -33.4884 estimate D2E/DX2 ! ! D47 D(9,8,10,2) 85.2282 estimate D2E/DX2 ! ! D48 D(9,8,10,11) -36.8815 estimate D2E/DX2 ! ! D49 D(9,8,10,12) -155.9332 estimate D2E/DX2 ! ! D50 D(2,10,12,13) -53.9689 estimate D2E/DX2 ! ! D51 D(2,10,12,17) 66.9697 estimate D2E/DX2 ! ! D52 D(2,10,12,20) -176.4314 estimate D2E/DX2 ! ! D53 D(8,10,12,13) -164.0677 estimate D2E/DX2 ! ! D54 D(8,10,12,17) -43.1291 estimate D2E/DX2 ! ! D55 D(8,10,12,20) 73.4698 estimate D2E/DX2 ! ! D56 D(11,10,12,13) 71.9001 estimate D2E/DX2 ! ! D57 D(11,10,12,17) -167.1613 estimate D2E/DX2 ! ! D58 D(11,10,12,20) -50.5624 estimate D2E/DX2 ! ! D59 D(10,12,17,14) 75.5299 estimate D2E/DX2 ! ! D60 D(10,12,17,18) -165.1896 estimate D2E/DX2 ! ! D61 D(10,12,17,19) -44.7916 estimate D2E/DX2 ! ! D62 D(13,12,17,14) -162.4332 estimate D2E/DX2 ! ! D63 D(13,12,17,18) -43.1527 estimate D2E/DX2 ! ! D64 D(13,12,17,19) 77.2454 estimate D2E/DX2 ! ! D65 D(20,12,17,14) -37.6287 estimate D2E/DX2 ! ! D66 D(20,12,17,18) 81.6518 estimate D2E/DX2 ! ! D67 D(20,12,17,19) -157.9501 estimate D2E/DX2 ! ! D68 D(10,12,20,21) -63.1012 estimate D2E/DX2 ! ! D69 D(10,12,20,23) 114.9922 estimate D2E/DX2 ! ! D70 D(13,12,20,21) 173.4016 estimate D2E/DX2 ! ! D71 D(13,12,20,23) -8.505 estimate D2E/DX2 ! ! D72 D(17,12,20,21) 48.599 estimate D2E/DX2 ! ! D73 D(17,12,20,23) -133.3076 estimate D2E/DX2 ! ! D74 D(6,14,17,12) -27.8982 estimate D2E/DX2 ! ! D75 D(6,14,17,18) -151.4441 estimate D2E/DX2 ! ! D76 D(6,14,17,19) 88.0049 estimate D2E/DX2 ! ! D77 D(15,14,17,12) -151.8362 estimate D2E/DX2 ! ! D78 D(15,14,17,18) 84.6178 estimate D2E/DX2 ! ! D79 D(15,14,17,19) -35.9332 estimate D2E/DX2 ! ! D80 D(16,14,17,12) 88.6832 estimate D2E/DX2 ! ! D81 D(16,14,17,18) -34.8627 estimate D2E/DX2 ! ! D82 D(16,14,17,19) -155.4138 estimate D2E/DX2 ! ! D83 D(12,20,21,6) 12.1375 estimate D2E/DX2 ! ! D84 D(12,20,21,22) -168.2126 estimate D2E/DX2 ! ! D85 D(23,20,21,6) -165.9602 estimate D2E/DX2 ! ! D86 D(23,20,21,22) 13.6897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.707373 -1.477944 1.413837 2 6 0 3.040351 -0.650516 0.406960 3 6 0 5.122024 -1.255640 1.138093 4 8 0 1.809913 -0.711892 0.150393 5 8 0 6.060352 -1.605153 1.900295 6 6 0 6.561178 0.393607 -0.182808 7 1 0 7.524845 0.058414 0.139516 8 6 0 5.311957 -0.525436 -0.182861 9 1 0 5.372373 -1.234037 -0.982319 10 6 0 4.016792 0.284232 -0.311264 11 1 0 3.728815 0.514906 -1.315634 12 6 0 4.215797 1.597527 0.396630 13 1 0 3.298645 2.111537 0.595438 14 6 0 6.379881 0.902434 1.290373 15 1 0 6.723432 0.190917 2.011910 16 1 0 6.973181 1.791667 1.336864 17 6 0 4.911695 1.215106 1.656295 18 1 0 4.919753 1.978139 2.406372 19 1 0 4.389892 0.358255 2.028354 20 6 0 5.133604 2.418797 -0.497883 21 6 0 6.365389 1.873877 -0.664056 22 1 0 7.165964 2.427224 -1.108789 23 1 0 4.827317 3.324821 -0.977684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.464020 0.000000 3 C 1.458318 2.287814 0.000000 4 O 2.404886 1.258400 3.498755 0.000000 5 O 2.406104 3.501683 1.258400 4.682553 0.000000 6 C 3.767783 3.719441 2.556553 4.889547 2.930049 7 H 4.307828 4.548054 2.915037 5.766622 2.830642 8 C 2.455892 2.350261 1.521247 3.522801 2.462808 9 H 2.928017 2.776494 2.135249 3.774492 2.986722 10 C 2.485353 1.530699 2.386080 2.464894 3.554843 11 H 3.379633 2.190781 3.331162 2.708589 4.502545 12 C 3.278983 2.536825 3.084085 3.343999 3.990057 13 H 3.704215 2.780500 3.867437 3.222753 4.810765 14 C 3.581026 3.787418 2.502535 4.978977 2.600403 15 H 3.498486 4.104749 2.328217 5.331321 1.917811 16 H 4.621881 4.721878 3.571046 5.859595 3.562176 17 C 2.960016 2.922895 2.533251 3.949951 3.054965 18 H 3.794668 3.799952 3.479479 4.690076 3.794346 19 H 2.053068 2.338332 1.983239 3.365745 2.581048 20 C 4.568741 3.823759 4.022193 4.611766 4.775174 21 C 4.755775 4.309933 3.819369 5.301122 4.332735 22 H 5.794466 5.365693 4.773852 6.334577 5.151410 23 H 5.480893 4.573160 5.054106 5.164526 5.840186 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.550869 2.311208 0.000000 9 H 2.168341 2.749923 1.070000 0.000000 10 C 2.549973 3.544098 1.532808 2.143141 0.000000 11 H 3.052915 4.090927 2.207221 2.423053 1.070000 12 C 2.699256 3.658520 2.458525 3.355134 1.505145 13 H 3.768432 4.720588 3.407756 4.240582 2.162612 14 C 1.569088 1.829695 2.312941 3.277913 2.920892 15 H 2.210023 2.041000 2.706002 3.580680 3.568158 16 H 2.105640 2.177646 3.230819 4.134741 3.705256 17 C 2.603452 3.235292 2.563628 3.629437 2.353438 18 H 3.450924 3.951011 3.622960 4.691074 3.327193 19 H 3.099189 3.672267 2.553543 3.544688 2.370337 20 C 2.497726 3.419900 2.966404 3.692544 2.416291 21 C 1.568800 2.299124 2.664202 3.278186 2.857856 22 H 2.314909 2.701541 3.607338 4.078946 3.891753 23 H 3.497158 4.381119 3.961198 4.591328 3.216558 11 12 13 14 15 11 H 0.000000 12 C 2.083523 0.000000 13 H 2.527148 1.070000 0.000000 14 C 3.737593 2.442374 3.382142 0.000000 15 H 4.488346 3.297866 4.174248 1.070000 0.000000 16 H 4.380842 2.919742 3.762213 1.070000 1.755124 17 C 3.274423 1.489052 2.128599 1.545068 2.111355 18 H 4.172855 2.163212 2.434188 2.129453 2.569635 19 H 3.412304 2.056363 2.513576 2.191074 2.339591 20 C 2.503387 1.522171 2.157970 2.655263 3.713498 21 C 3.036920 2.412917 3.323813 2.182591 3.181406 22 H 3.938748 3.414406 4.237949 2.949388 3.864669 23 H 3.035875 2.290466 2.506713 3.663672 4.728031 16 17 18 19 20 16 H 0.000000 17 C 2.164298 0.000000 18 H 2.322754 1.070000 0.000000 19 H 3.034174 1.070000 1.745759 0.000000 20 C 2.672757 2.477620 2.945269 3.343772 0.000000 21 C 2.092809 2.816246 3.395330 3.667257 1.357147 22 H 2.534229 3.767845 4.195653 4.672139 2.122208 23 H 3.508907 3.375776 3.643341 4.245953 1.070000 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 2.137584 2.508414 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 8 0 2.080587 0.682555 0.221565 2 6 0 1.844326 -0.719613 -0.126945 3 6 0 0.852423 1.340349 -0.209264 4 8 0 2.738176 -1.605361 -0.119742 5 8 0 0.532025 2.519508 0.091569 6 6 0 -1.519506 0.672057 -0.889924 7 1 0 -1.945164 1.650692 -0.967310 8 6 0 -0.000550 0.404531 -1.052396 9 1 0 0.282723 0.485284 -2.081053 10 6 0 0.387942 -0.979362 -0.520029 11 1 0 0.269391 -1.779679 -1.220270 12 6 0 -0.500115 -1.293497 0.653911 13 1 0 -0.134906 -2.100930 1.253556 14 6 0 -1.464207 0.950543 0.653263 15 1 0 -1.118442 1.938229 0.876472 16 1 0 -2.476392 0.831015 0.978986 17 6 0 -0.534346 -0.016733 1.419403 18 1 0 -0.912235 -0.108638 2.416225 19 1 0 0.477809 0.328504 1.454789 20 6 0 -1.869738 -1.607634 0.068713 21 6 0 -2.438533 -0.561687 -0.582680 22 1 0 -3.466607 -0.579932 -0.878706 23 1 0 -2.328660 -2.571886 0.135855 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3651917 0.9482463 0.6900479 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 481.8236331684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.610883565287E-03 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0000 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.62370 -1.45012 -1.42622 -1.36511 -1.23748 Alpha occ. eigenvalues -- -1.21581 -1.16769 -0.97348 -0.91545 -0.84929 Alpha occ. eigenvalues -- -0.83529 -0.80429 -0.70377 -0.69543 -0.67129 Alpha occ. eigenvalues -- -0.66742 -0.62583 -0.59757 -0.58630 -0.56113 Alpha occ. eigenvalues -- -0.55593 -0.54644 -0.53570 -0.51440 -0.50886 Alpha occ. eigenvalues -- -0.50254 -0.48333 -0.46528 -0.45642 -0.45032 Alpha occ. eigenvalues -- -0.42786 -0.42420 -0.41708 -0.36960 Alpha virt. eigenvalues -- -0.00343 0.01080 0.01792 0.03346 0.05790 Alpha virt. eigenvalues -- 0.08457 0.08839 0.09241 0.10933 0.11946 Alpha virt. eigenvalues -- 0.12171 0.12292 0.12750 0.13576 0.14058 Alpha virt. eigenvalues -- 0.14705 0.14786 0.15255 0.15896 0.16305 Alpha virt. eigenvalues -- 0.16618 0.16831 0.17185 0.17710 0.18211 Alpha virt. eigenvalues -- 0.19091 0.20358 0.20830 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.222028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.709153 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.691115 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254775 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.273143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.100508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.833351 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.105596 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866700 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.128647 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849811 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066927 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.880262 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.232044 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.879997 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.907717 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.184289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892573 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.903528 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.197431 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.113989 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857517 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.848899 Mulliken charges: 1 1 O -0.222028 2 C 0.290847 3 C 0.308885 4 O -0.254775 5 O -0.273143 6 C -0.100508 7 H 0.166649 8 C -0.105596 9 H 0.133300 10 C -0.128647 11 H 0.150189 12 C -0.066927 13 H 0.119738 14 C -0.232044 15 H 0.120003 16 H 0.092283 17 C -0.184289 18 H 0.107427 19 H 0.096472 20 C -0.197431 21 C -0.113989 22 H 0.142483 23 H 0.151101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.222028 2 C 0.290847 3 C 0.308885 4 O -0.254775 5 O -0.273143 6 C 0.066141 8 C 0.027705 10 C 0.021542 12 C 0.052811 14 C -0.019758 17 C 0.019610 20 C -0.046330 21 C 0.028494 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8758 Y= -1.3673 Z= -1.0037 Tot= 4.2307 N-N= 4.818236331684D+02 E-N=-8.649682803791D+02 KE=-4.741653681332D+01 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 8 0.021257273 0.028671334 -0.052311615 2 6 -0.061101546 -0.006137809 -0.003679162 3 6 0.028146475 -0.045362133 0.028438001 4 8 0.081064849 -0.011949139 0.034684984 5 8 -0.080605623 -0.012198765 -0.033374389 6 6 -0.068616249 0.073260467 0.067414707 7 1 0.038152690 -0.030115442 -0.042401304 8 6 0.023279655 0.014981511 -0.023597221 9 1 0.004147101 -0.026270528 -0.026052586 10 6 -0.006522880 -0.035320267 0.014715417 11 1 -0.012936812 -0.003458427 -0.034643905 12 6 0.013759813 0.024836108 -0.031548939 13 1 -0.031545365 0.016982862 0.003669483 14 6 -0.027202228 0.012675347 0.038615096 15 1 0.024372264 -0.010453223 0.027762365 16 1 0.022248701 0.033544055 0.019135446 17 6 0.048311812 0.023360018 -0.007616617 18 1 -0.002882930 0.026907906 0.023768445 19 1 -0.013896222 -0.015495394 0.035549655 20 6 0.018085205 -0.033730480 0.014481670 21 6 -0.026817703 -0.041288542 -0.045049917 22 1 0.016774088 0.000425092 -0.009252758 23 1 -0.007472370 0.016135447 0.001293144 ------------------------------------------------------------------- Cartesian Forces: Max 0.081064849 RMS 0.032571550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089862418 RMS 0.022886568 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 --- 0.00475 0.00524 0.00589 0.00707 0.00761 Eigenvalues --- 0.00908 0.01397 0.01548 0.02073 0.02227 Eigenvalues --- 0.02924 0.03604 0.03792 0.04317 0.04618 Eigenvalues --- 0.04914 0.05035 0.05212 0.05390 0.05782 Eigenvalues --- 0.06466 0.06666 0.07197 0.07487 0.07602 Eigenvalues --- 0.08190 0.08240 0.09310 0.09764 0.12008 Eigenvalues --- 0.13783 0.15008 0.15989 0.16000 0.18110 Eigenvalues --- 0.21132 0.22960 0.23943 0.24857 0.24997 Eigenvalues --- 0.24998 0.25956 0.26321 0.28346 0.28680 Eigenvalues --- 0.29453 0.29898 0.31463 0.34844 0.35971 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.48589 0.80209 0.80209 RFO step: Lambda=-2.00131185D-01 EMin= 4.74527787D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.09333814 RMS(Int)= 0.00282730 Iteration 2 RMS(Cart)= 0.00366005 RMS(Int)= 0.00055560 Iteration 3 RMS(Cart)= 0.00001073 RMS(Int)= 0.00055554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76660 -0.05513 0.00000 -0.05778 -0.05744 2.70916 R2 2.75582 -0.04944 0.00000 -0.05125 -0.05121 2.70461 R3 2.37803 -0.08575 0.00000 -0.04859 -0.04859 2.32945 R4 2.89260 -0.00253 0.00000 -0.00228 -0.00211 2.89049 R5 2.37803 -0.07693 0.00000 -0.04359 -0.04359 2.33444 R6 2.87474 0.01509 0.00000 0.01800 0.01770 2.89244 R7 2.02201 0.03102 0.00000 0.03077 0.03077 2.05278 R8 2.93072 0.02066 0.00000 0.02211 0.02227 2.95299 R9 2.96515 0.08986 0.00000 0.10809 0.10854 3.07369 R10 2.96460 -0.02911 0.00000 -0.03998 -0.03998 2.92463 R11 2.02201 0.03710 0.00000 0.03680 0.03680 2.05881 R12 2.89659 0.02200 0.00000 0.02843 0.02797 2.92456 R13 2.02201 0.03526 0.00000 0.03497 0.03497 2.05698 R14 2.84431 0.06255 0.00000 0.07278 0.07216 2.91647 R15 2.02201 0.03588 0.00000 0.03559 0.03559 2.05760 R16 2.81390 0.05696 0.00000 0.06397 0.06377 2.87767 R17 2.87649 -0.01701 0.00000 -0.01726 -0.01718 2.85931 R18 2.02201 0.03350 0.00000 0.03323 0.03323 2.05524 R19 2.02201 0.04105 0.00000 0.04072 0.04072 2.06272 R20 2.91976 0.00697 0.00000 0.00860 0.00889 2.92865 R21 2.02201 0.03583 0.00000 0.03554 0.03554 2.05755 R22 2.02201 0.03155 0.00000 0.03129 0.03129 2.05330 R23 2.56464 -0.01898 0.00000 -0.01566 -0.01562 2.54901 R24 2.02201 0.01522 0.00000 0.01510 0.01510 2.03711 R25 2.02201 0.01662 0.00000 0.01648 0.01648 2.03849 A1 1.79853 0.02469 0.00000 0.02807 0.02829 1.82682 A2 2.16294 -0.03241 0.00000 -0.04211 -0.04228 2.12066 A3 1.95757 0.00816 0.00000 0.01250 0.01249 1.97006 A4 2.16259 0.02411 0.00000 0.02921 0.02897 2.19156 A5 2.17300 -0.04030 0.00000 -0.05168 -0.05159 2.12141 A6 1.93743 -0.00719 0.00000 -0.00721 -0.00753 1.92990 A7 2.17264 0.04759 0.00000 0.05915 0.05923 2.23187 A8 2.14102 0.00335 0.00000 0.00541 0.00112 2.14214 A9 1.49354 0.00223 0.00000 0.02344 0.02299 1.51653 A10 2.09485 -0.00022 0.00000 0.00259 0.00124 2.09609 A11 1.67009 0.05459 0.00000 0.09589 0.09614 1.76623 A12 2.04724 -0.00246 0.00000 -0.00640 -0.00889 2.03834 A13 1.53840 -0.00816 0.00000 -0.00129 -0.00105 1.53735 A14 1.96599 0.03922 0.00000 0.06392 0.06402 2.03001 A15 1.91554 -0.02453 0.00000 -0.04740 -0.04753 1.86801 A16 1.79343 -0.00608 0.00000 -0.00228 -0.00200 1.79143 A17 1.92515 0.00042 0.00000 0.00345 0.00402 1.92917 A18 1.94722 -0.01822 0.00000 -0.02888 -0.02886 1.91835 A19 1.91233 0.00814 0.00000 0.00934 0.00868 1.92101 A20 1.74887 -0.01290 0.00000 -0.01169 -0.01221 1.73665 A21 1.98275 -0.00836 0.00000 -0.01899 -0.01878 1.96397 A22 1.97849 0.02970 0.00000 0.04876 0.04950 2.02799 A23 2.00415 0.00949 0.00000 0.01017 0.01008 2.01423 A24 1.88576 -0.00133 0.00000 0.00196 0.00160 1.88736 A25 1.86392 -0.01407 0.00000 -0.02527 -0.02523 1.83869 A26 1.97491 -0.00360 0.00000 -0.00535 -0.00598 1.96894 A27 1.80860 0.04717 0.00000 0.08150 0.08113 1.88973 A28 1.84845 -0.02940 0.00000 -0.04802 -0.04779 1.80067 A29 1.94634 -0.01055 0.00000 -0.01327 -0.01379 1.93254 A30 1.94640 0.00957 0.00000 0.00592 0.00534 1.95174 A31 1.93254 -0.01227 0.00000 -0.01837 -0.01741 1.91513 A32 1.96100 0.01450 0.00000 0.02548 0.02540 1.98640 A33 1.81958 0.00728 0.00000 0.01306 0.01292 1.83250 A34 1.97989 -0.01997 0.00000 -0.03144 -0.03108 1.94881 A35 1.92335 -0.01091 0.00000 -0.02055 -0.02066 1.90269 A36 1.85455 0.00551 0.00000 0.01150 0.01167 1.86622 A37 1.92669 0.00313 0.00000 0.00078 0.00075 1.92744 A38 1.87100 -0.00432 0.00000 -0.00249 -0.00286 1.86813 A39 1.99697 0.00117 0.00000 -0.00020 -0.00018 1.99680 A40 1.84617 0.00657 0.00000 0.01305 0.01324 1.85942 A41 1.87882 0.00544 0.00000 0.00940 0.00962 1.88844 A42 1.96459 -0.00132 0.00000 -0.00436 -0.00436 1.96023 A43 1.90814 -0.00762 0.00000 -0.01551 -0.01557 1.89257 A44 1.98513 0.00767 0.00000 0.00809 0.00739 1.99252 A45 2.15049 -0.00972 0.00000 -0.01359 -0.01324 2.13726 A46 2.14705 0.00201 0.00000 0.00534 0.00569 2.15274 A47 2.04269 0.00689 0.00000 0.00105 0.00044 2.04313 A48 2.12009 -0.01237 0.00000 -0.01456 -0.01427 2.10582 A49 2.12039 0.00550 0.00000 0.01356 0.01384 2.13423 D1 2.93645 -0.00427 0.00000 -0.01328 -0.01207 2.92438 D2 -0.19122 0.00611 0.00000 0.01730 0.01741 -0.17381 D3 2.93278 0.00407 0.00000 0.01644 0.01559 2.94837 D4 -0.19311 -0.00294 0.00000 -0.00222 -0.00174 -0.19486 D5 0.48130 -0.01162 0.00000 -0.03098 -0.03104 0.45026 D6 2.62760 -0.01262 0.00000 -0.03569 -0.03566 2.59194 D7 -1.52359 -0.01470 0.00000 -0.04615 -0.04600 -1.56959 D8 -2.64638 -0.00072 0.00000 0.00026 0.00055 -2.64583 D9 -0.50007 -0.00171 0.00000 -0.00444 -0.00407 -0.50415 D10 1.63192 -0.00380 0.00000 -0.01491 -0.01441 1.61750 D11 2.58977 -0.01226 0.00000 -0.02295 -0.02267 2.56710 D12 -1.54114 -0.00215 0.00000 -0.00836 -0.00893 -1.55008 D13 0.49213 -0.00654 0.00000 -0.01929 -0.01977 0.47236 D14 -0.53613 -0.01833 0.00000 -0.04041 -0.04013 -0.57625 D15 1.61615 -0.00822 0.00000 -0.02581 -0.02640 1.58975 D16 -2.63376 -0.01261 0.00000 -0.03675 -0.03724 -2.67100 D17 0.85924 0.01990 0.00000 0.03886 0.03946 0.89871 D18 -1.28767 0.02346 0.00000 0.05225 0.05217 -1.23550 D19 2.86583 0.02526 0.00000 0.05769 0.05792 2.92375 D20 -0.68330 -0.01790 0.00000 -0.05073 -0.05036 -0.73365 D21 -2.83021 -0.01434 0.00000 -0.03734 -0.03765 -2.86786 D22 1.32329 -0.01254 0.00000 -0.03191 -0.03190 1.29139 D23 -2.26888 -0.03668 0.00000 -0.09823 -0.09737 -2.36625 D24 1.86740 -0.03311 0.00000 -0.08483 -0.08467 1.78273 D25 -0.26229 -0.03132 0.00000 -0.07940 -0.07892 -0.34121 D26 -0.75541 0.00586 0.00000 0.01467 0.01366 -0.74175 D27 1.32714 0.00480 0.00000 0.01133 0.01046 1.33760 D28 -2.85938 0.00245 0.00000 0.00361 0.00272 -2.85666 D29 1.38155 0.00783 0.00000 0.01900 0.01950 1.40105 D30 -2.81908 0.00677 0.00000 0.01566 0.01629 -2.80279 D31 -0.72241 0.00442 0.00000 0.00794 0.00855 -0.71386 D32 -2.85520 0.00538 0.00000 0.01387 0.01408 -2.84113 D33 -0.77265 0.00433 0.00000 0.01053 0.01087 -0.76178 D34 1.32402 0.00198 0.00000 0.00281 0.00313 1.32715 D35 -2.64729 -0.01246 0.00000 -0.04002 -0.03942 -2.68671 D36 0.50042 -0.01449 0.00000 -0.04943 -0.04901 0.45141 D37 0.48121 0.04257 0.00000 0.09329 0.09360 0.57481 D38 -2.65427 0.04054 0.00000 0.08388 0.08402 -2.57026 D39 -1.18462 -0.01463 0.00000 -0.01386 -0.01351 -1.19812 D40 1.96308 -0.01665 0.00000 -0.02327 -0.02309 1.93999 D41 -0.54805 0.01504 0.00000 0.03327 0.03329 -0.51476 D42 -2.67927 0.02889 0.00000 0.05886 0.05904 -2.62023 D43 1.52607 0.04171 0.00000 0.08313 0.08363 1.60970 D44 -2.65861 -0.01874 0.00000 -0.02673 -0.02664 -2.68525 D45 1.49336 -0.00489 0.00000 -0.00115 -0.00089 1.49247 D46 -0.58448 0.00794 0.00000 0.02313 0.02369 -0.56079 D47 1.48751 -0.01267 0.00000 -0.01817 -0.01838 1.46914 D48 -0.64370 0.00118 0.00000 0.00742 0.00738 -0.63633 D49 -2.72155 0.01401 0.00000 0.03169 0.03196 -2.68959 D50 -0.94194 -0.00332 0.00000 0.00065 0.00064 -0.94129 D51 1.16884 0.01230 0.00000 0.03413 0.03493 1.20377 D52 -3.07931 0.00716 0.00000 0.02958 0.02894 -3.05037 D53 -2.86352 -0.00207 0.00000 -0.01108 -0.01123 -2.87476 D54 -0.75274 0.01356 0.00000 0.02240 0.02305 -0.72969 D55 1.28229 0.00842 0.00000 0.01785 0.01706 1.29935 D56 1.25489 -0.00431 0.00000 -0.00937 -0.00935 1.24554 D57 -2.91752 0.01131 0.00000 0.02411 0.02493 -2.89258 D58 -0.88248 0.00618 0.00000 0.01955 0.01894 -0.86354 D59 1.31825 -0.01679 0.00000 -0.03401 -0.03439 1.28386 D60 -2.88310 -0.01224 0.00000 -0.02405 -0.02439 -2.90750 D61 -0.78176 -0.01651 0.00000 -0.03451 -0.03479 -0.81655 D62 -2.83499 0.00236 0.00000 0.00277 0.00266 -2.83233 D63 -0.75316 0.00692 0.00000 0.01273 0.01266 -0.74050 D64 1.34819 0.00265 0.00000 0.00227 0.00226 1.35045 D65 -0.65674 -0.00205 0.00000 -0.01293 -0.01280 -0.66954 D66 1.42509 0.00250 0.00000 -0.00297 -0.00281 1.42229 D67 -2.75675 -0.00176 0.00000 -0.01343 -0.01320 -2.76995 D68 -1.10132 -0.01127 0.00000 -0.01957 -0.01974 -1.12107 D69 2.00699 -0.01245 0.00000 -0.02449 -0.02439 1.98260 D70 3.02643 0.00683 0.00000 0.01521 0.01494 3.04137 D71 -0.14844 0.00566 0.00000 0.01030 0.01029 -0.13815 D72 0.84821 0.02266 0.00000 0.04180 0.04162 0.88983 D73 -2.32666 0.02149 0.00000 0.03689 0.03697 -2.28969 D74 -0.48691 0.00882 0.00000 0.01990 0.01973 -0.46718 D75 -2.64320 0.00678 0.00000 0.01612 0.01601 -2.62718 D76 1.53597 0.01343 0.00000 0.03182 0.03165 1.56762 D77 -2.65004 -0.00064 0.00000 -0.00039 -0.00046 -2.65051 D78 1.47686 -0.00268 0.00000 -0.00417 -0.00418 1.47268 D79 -0.62715 0.00397 0.00000 0.01153 0.01145 -0.61570 D80 1.54781 0.00746 0.00000 0.01700 0.01700 1.56482 D81 -0.60847 0.00542 0.00000 0.01322 0.01328 -0.59519 D82 -2.71248 0.01207 0.00000 0.02891 0.02892 -2.68356 D83 0.21184 -0.00112 0.00000 -0.01486 -0.01473 0.19711 D84 -2.93586 0.00084 0.00000 -0.00556 -0.00509 -2.94095 D85 -2.89655 0.00031 0.00000 -0.00955 -0.00963 -2.90618 D86 0.23893 0.00227 0.00000 -0.00024 0.00002 0.23895 Item Value Threshold Converged? Maximum Force 0.089862 0.000450 NO RMS Force 0.022887 0.000300 NO Maximum Displacement 0.487236 0.001800 NO RMS Displacement 0.093578 0.001200 NO Predicted change in Energy=-9.996177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.658423 -1.600021 1.264209 2 6 0 3.025960 -0.703709 0.341229 3 6 0 5.060832 -1.393972 1.066267 4 8 0 1.822238 -0.783647 0.087879 5 8 0 5.899014 -1.862987 1.843137 6 6 0 6.546467 0.400263 -0.149705 7 1 0 7.541327 0.060907 0.124348 8 6 0 5.309180 -0.553413 -0.188549 9 1 0 5.386480 -1.245735 -1.026204 10 6 0 4.007714 0.276070 -0.303612 11 1 0 3.717518 0.551679 -1.315873 12 6 0 4.222557 1.612414 0.437934 13 1 0 3.290789 2.139724 0.636205 14 6 0 6.433445 1.003081 1.356756 15 1 0 6.820827 0.338709 2.125770 16 1 0 7.031532 1.916055 1.341215 17 6 0 4.965435 1.324318 1.735642 18 1 0 4.970213 2.150863 2.444374 19 1 0 4.464072 0.478322 2.197744 20 6 0 5.118913 2.388222 -0.502321 21 6 0 6.336579 1.837283 -0.684613 22 1 0 7.139356 2.363757 -1.176564 23 1 0 4.791651 3.282663 -1.007235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.433624 0.000000 3 C 1.431219 2.267784 0.000000 4 O 2.328475 1.232690 3.437765 0.000000 5 O 2.329068 3.442977 1.235335 4.567933 0.000000 6 C 3.786962 3.722061 2.627732 4.876108 3.084301 7 H 4.374346 4.584780 3.026010 5.781226 3.058234 8 C 2.435343 2.348690 1.530614 3.505451 2.488100 9 H 2.890967 2.781316 2.122841 3.762782 2.979398 10 C 2.469774 1.529584 2.403053 2.460198 3.572270 11 H 3.360079 2.190944 3.356283 2.710296 4.535292 12 C 3.364627 2.608758 3.183687 3.409571 4.106521 13 H 3.809887 2.870933 3.975552 3.317137 4.927598 14 C 3.805975 3.944030 2.777465 5.105455 2.955761 15 H 3.808118 4.321138 2.687437 5.513490 2.403557 16 H 4.873047 4.889554 3.862063 5.999665 3.976893 17 C 3.237636 3.133503 2.801118 4.127751 3.322956 18 H 4.145204 4.043751 3.804372 4.906543 4.163550 19 H 2.416623 2.629070 2.267565 3.608792 2.768851 20 C 4.599973 3.827802 4.094977 4.612717 4.917572 21 C 4.773415 4.297580 3.890260 5.276864 4.502553 22 H 5.812556 5.350988 4.844696 6.306879 5.340637 23 H 5.503115 4.563681 5.122771 5.152822 5.985699 6 7 8 9 10 6 C 0.000000 7 H 1.086284 0.000000 8 C 1.562653 2.336188 0.000000 9 H 2.196162 2.770280 1.089473 0.000000 10 C 2.546443 3.565930 1.547609 2.176930 0.000000 11 H 3.063629 4.115411 2.241756 2.469826 1.088506 12 C 2.686110 3.676920 2.502805 3.415763 1.543329 13 H 3.773966 4.759259 3.465127 4.314726 2.206908 14 C 1.626526 1.906285 2.464672 3.439739 3.028124 15 H 2.292783 2.145224 2.904657 3.808249 3.717449 16 H 2.180770 2.276451 3.377121 4.278760 3.812936 17 C 2.628321 3.290546 2.710451 3.796083 2.484876 18 H 3.504058 4.044881 3.789497 4.873917 3.463045 19 H 3.138945 3.733993 2.733693 3.770551 2.550676 20 C 2.472697 3.417191 2.964434 3.681263 2.394877 21 C 1.547645 2.293762 2.648972 3.244129 2.829516 22 H 2.293745 2.675270 3.582680 4.015423 3.863634 23 H 3.481805 4.384165 3.956458 4.567338 3.185788 11 12 13 14 15 11 H 0.000000 12 C 2.110939 0.000000 13 H 2.552370 1.088834 0.000000 14 C 3.837051 2.470535 3.418689 0.000000 15 H 4.639050 3.349943 4.233631 1.087584 0.000000 16 H 4.461426 2.966219 3.813165 1.091546 1.774244 17 C 3.386149 1.522797 2.162889 1.549774 2.136844 18 H 4.273885 2.207876 2.467806 2.154383 2.609632 19 H 3.592802 2.107468 2.564225 2.204781 2.361983 20 C 2.449218 1.513081 2.167956 2.665103 3.742176 21 C 2.985088 2.404115 3.333597 2.207366 3.221564 22 H 3.874534 3.417432 4.260023 2.960989 3.886861 23 H 2.950813 2.280815 2.501958 3.671571 4.753961 16 17 18 19 20 16 H 0.000000 17 C 2.185059 0.000000 18 H 2.349708 1.088807 0.000000 19 H 3.064729 1.086560 1.764766 0.000000 20 C 2.698088 2.482725 2.959976 3.371481 0.000000 21 C 2.143162 2.828569 3.428680 3.696084 1.348879 22 H 2.559545 3.779855 4.226309 4.700847 2.130115 23 H 3.521350 3.374713 3.636820 4.271244 1.077990 21 22 23 21 C 0.000000 22 H 1.078722 0.000000 23 H 2.140096 2.526812 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 8 0 2.162311 0.526480 0.203620 2 6 0 1.808699 -0.831347 -0.090561 3 6 0 1.030042 1.294883 -0.215797 4 8 0 2.646127 -1.735498 -0.063173 5 8 0 0.915064 2.489388 0.077443 6 6 0 -1.453170 0.770082 -0.896397 7 1 0 -1.844857 1.774552 -1.029189 8 6 0 0.066109 0.430689 -1.032364 9 1 0 0.381001 0.497800 -2.073177 10 6 0 0.339625 -0.991000 -0.485478 11 1 0 0.184187 -1.802070 -1.194597 12 6 0 -0.650280 -1.260970 0.667374 13 1 0 -0.363689 -2.115330 1.278517 14 6 0 -1.576943 1.028888 0.704630 15 1 0 -1.246407 2.016959 1.016558 16 1 0 -2.640479 0.923169 0.926408 17 6 0 -0.750088 -0.000534 1.516050 18 1 0 -1.236799 -0.144117 2.479376 19 1 0 0.268198 0.335151 1.692175 20 6 0 -1.960445 -1.497757 -0.051524 21 6 0 -2.422183 -0.424515 -0.725633 22 1 0 -3.421187 -0.384605 -1.130652 23 1 0 -2.456200 -2.454987 -0.050328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3392621 0.9011234 0.6713532 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 476.5726422757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999242 -0.004304 0.017893 0.034307 Ang= -4.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.673426310215E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9986 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 8 0.017972115 0.027098463 -0.029691091 2 6 -0.022968498 0.007032880 -0.000813610 3 6 0.017993495 -0.010358907 0.009049136 4 8 0.030355216 -0.010855190 0.020249710 5 8 -0.038691783 0.004024874 -0.016781220 6 6 -0.055597118 0.060559786 0.089777977 7 1 0.020142710 -0.023979280 -0.039127086 8 6 0.026168906 0.030259341 -0.008560562 9 1 0.004309667 -0.012890427 -0.017241983 10 6 0.005524974 -0.018713303 0.030293610 11 1 -0.007367167 -0.005240529 -0.020914781 12 6 0.008977159 -0.000843425 -0.017374094 13 1 -0.018276848 0.007289826 0.001386083 14 6 -0.033831726 -0.011361323 0.017944018 15 1 0.010180350 -0.016330824 0.009465201 16 1 0.012183423 0.017221747 0.010674009 17 6 0.030947232 0.003332062 -0.029621647 18 1 -0.003435625 0.017398353 0.009378130 19 1 -0.007107588 -0.016603930 0.017143565 20 6 0.009481770 -0.017634057 0.011792832 21 6 -0.013034508 -0.040028055 -0.042324914 22 1 0.010986253 -0.001311111 -0.007405833 23 1 -0.004912407 0.011933029 0.002702551 ------------------------------------------------------------------- Cartesian Forces: Max 0.089777977 RMS 0.023556139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038334005 RMS 0.010577133 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.80D-02 DEPred=-1.00D-01 R= 6.80D-01 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 5.0454D-01 1.2935D+00 Trust test= 6.80D-01 RLast= 4.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18410985 RMS(Int)= 0.01110134 Iteration 2 RMS(Cart)= 0.01423918 RMS(Int)= 0.00334852 Iteration 3 RMS(Cart)= 0.00016240 RMS(Int)= 0.00334634 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00334634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70916 -0.03233 -0.11488 0.00000 -0.11285 2.59631 R2 2.70461 -0.02850 -0.10242 0.00000 -0.10190 2.60272 R3 2.32945 -0.03310 -0.09717 0.00000 -0.09717 2.23228 R4 2.89049 -0.01076 -0.00421 0.00000 -0.00330 2.88719 R5 2.33444 -0.03833 -0.08717 0.00000 -0.08717 2.24727 R6 2.89244 -0.01165 0.03540 0.00000 0.03373 2.92617 R7 2.05278 0.01607 0.06155 0.00000 0.06155 2.11433 R8 2.95299 -0.03062 0.04454 0.00000 0.04568 2.99867 R9 3.07369 0.01933 0.21709 0.00000 0.21944 3.29313 R10 2.92463 -0.02106 -0.07995 0.00000 -0.08015 2.84448 R11 2.05881 0.02175 0.07360 0.00000 0.07360 2.13240 R12 2.92456 -0.00408 0.05594 0.00000 0.05305 2.97761 R13 2.05698 0.02009 0.06994 0.00000 0.06994 2.12692 R14 2.91647 -0.00348 0.14431 0.00000 0.14108 3.05755 R15 2.05760 0.01942 0.07118 0.00000 0.07118 2.12878 R16 2.87767 0.01288 0.12754 0.00000 0.12661 3.00428 R17 2.85931 -0.00549 -0.03435 0.00000 -0.03400 2.82531 R18 2.05524 0.02029 0.06646 0.00000 0.06646 2.12169 R19 2.06272 0.02093 0.08143 0.00000 0.08143 2.14415 R20 2.92865 -0.01491 0.01779 0.00000 0.01963 2.94828 R21 2.05755 0.01930 0.07108 0.00000 0.07108 2.12863 R22 2.05330 0.02350 0.06259 0.00000 0.06259 2.11589 R23 2.54901 0.00147 -0.03125 0.00000 -0.03132 2.51769 R24 2.03711 0.01013 0.03020 0.00000 0.03020 2.06731 R25 2.03849 0.01091 0.03297 0.00000 0.03297 2.07145 A1 1.82682 0.01912 0.05657 0.00000 0.05771 1.88453 A2 2.12066 -0.01696 -0.08456 0.00000 -0.08513 2.03553 A3 1.97006 -0.00989 0.02498 0.00000 0.02476 1.99482 A4 2.19156 0.02674 0.05794 0.00000 0.05647 2.24803 A5 2.12141 -0.01799 -0.10317 0.00000 -0.10256 2.01885 A6 1.92990 -0.00497 -0.01506 0.00000 -0.01680 1.91310 A7 2.23187 0.02296 0.11846 0.00000 0.11887 2.35075 A8 2.14214 -0.00498 0.00224 0.00000 -0.02365 2.11849 A9 1.51653 0.00787 0.04597 0.00000 0.04422 1.56074 A10 2.09609 0.00601 0.00249 0.00000 -0.00611 2.08999 A11 1.76623 0.00465 0.19227 0.00000 0.19323 1.95946 A12 2.03834 -0.00469 -0.01779 0.00000 -0.03238 2.00597 A13 1.53735 0.01818 -0.00209 0.00000 0.00060 1.53795 A14 2.03001 0.00019 0.12803 0.00000 0.12849 2.15850 A15 1.86801 -0.00023 -0.09505 0.00000 -0.09577 1.77224 A16 1.79143 -0.00451 -0.00400 0.00000 -0.00289 1.78854 A17 1.92917 -0.00018 0.00803 0.00000 0.01115 1.94032 A18 1.91835 0.00668 -0.05773 0.00000 -0.05770 1.86065 A19 1.92101 -0.00252 0.01736 0.00000 0.01394 1.93495 A20 1.73665 0.00368 -0.02443 0.00000 -0.02710 1.70955 A21 1.96397 -0.00172 -0.03756 0.00000 -0.03636 1.92761 A22 2.02799 0.00091 0.09900 0.00000 0.10345 2.13144 A23 2.01423 -0.00119 0.02016 0.00000 0.01946 2.03370 A24 1.88736 -0.00501 0.00321 0.00000 0.00048 1.88784 A25 1.83869 0.00292 -0.05047 0.00000 -0.04998 1.78871 A26 1.96894 0.00097 -0.01196 0.00000 -0.01578 1.95316 A27 1.88973 0.00113 0.16227 0.00000 0.15926 2.04899 A28 1.80067 -0.00863 -0.09557 0.00000 -0.09376 1.70691 A29 1.93254 -0.00200 -0.02759 0.00000 -0.03081 1.90173 A30 1.95174 0.00355 0.01068 0.00000 0.00711 1.95885 A31 1.91513 0.00479 -0.03482 0.00000 -0.02842 1.88671 A32 1.98640 0.00149 0.05079 0.00000 0.05041 2.03681 A33 1.83250 0.00498 0.02584 0.00000 0.02524 1.85774 A34 1.94881 -0.00977 -0.06216 0.00000 -0.06075 1.88806 A35 1.90269 -0.00332 -0.04132 0.00000 -0.04200 1.86069 A36 1.86622 0.00837 0.02334 0.00000 0.02448 1.89071 A37 1.92744 -0.00211 0.00150 0.00000 0.00158 1.92901 A38 1.86813 0.00583 -0.00573 0.00000 -0.00802 1.86012 A39 1.99680 -0.00085 -0.00035 0.00000 -0.00018 1.99661 A40 1.85942 -0.00189 0.02649 0.00000 0.02768 1.88710 A41 1.88844 -0.00144 0.01925 0.00000 0.02063 1.90907 A42 1.96023 -0.00166 -0.00873 0.00000 -0.00871 1.95152 A43 1.89257 -0.00003 -0.03113 0.00000 -0.03145 1.86112 A44 1.99252 -0.00031 0.01478 0.00000 0.01040 2.00292 A45 2.13726 -0.00485 -0.02647 0.00000 -0.02428 2.11298 A46 2.15274 0.00510 0.01138 0.00000 0.01354 2.16628 A47 2.04313 -0.00126 0.00088 0.00000 -0.00340 2.03973 A48 2.10582 -0.00616 -0.02854 0.00000 -0.02649 2.07933 A49 2.13423 0.00740 0.02769 0.00000 0.02964 2.16387 D1 2.92438 0.00031 -0.02415 0.00000 -0.01704 2.90733 D2 -0.17381 0.00220 0.03483 0.00000 0.03546 -0.13835 D3 2.94837 0.00058 0.03119 0.00000 0.02630 2.97467 D4 -0.19486 0.00146 -0.00349 0.00000 -0.00065 -0.19550 D5 0.45026 -0.00540 -0.06208 0.00000 -0.06227 0.38799 D6 2.59194 -0.00539 -0.07131 0.00000 -0.07073 2.52121 D7 -1.56959 -0.00212 -0.09199 0.00000 -0.09050 -1.66009 D8 -2.64583 -0.00208 0.00109 0.00000 0.00230 -2.64353 D9 -0.50415 -0.00207 -0.00815 0.00000 -0.00616 -0.51031 D10 1.61750 0.00121 -0.02883 0.00000 -0.02592 1.59158 D11 2.56710 -0.00145 -0.04533 0.00000 -0.04387 2.52323 D12 -1.55008 -0.00175 -0.01787 0.00000 -0.02158 -1.57166 D13 0.47236 -0.00668 -0.03955 0.00000 -0.04254 0.42981 D14 -0.57625 -0.00055 -0.08026 0.00000 -0.07834 -0.65460 D15 1.58975 -0.00084 -0.05279 0.00000 -0.05605 1.53371 D16 -2.67100 -0.00578 -0.07448 0.00000 -0.07701 -2.74801 D17 0.89871 0.01602 0.07893 0.00000 0.07962 0.97833 D18 -1.23550 0.01634 0.10433 0.00000 0.10101 -1.13450 D19 2.92375 0.01519 0.11584 0.00000 0.11420 3.03795 D20 -0.73365 0.00462 -0.10071 0.00000 -0.09813 -0.83179 D21 -2.86786 0.00494 -0.07530 0.00000 -0.07675 -2.94461 D22 1.29139 0.00378 -0.06379 0.00000 -0.06356 1.22784 D23 -2.36625 -0.01751 -0.19475 0.00000 -0.18815 -2.55441 D24 1.78273 -0.01719 -0.16934 0.00000 -0.16677 1.61596 D25 -0.34121 -0.01834 -0.15783 0.00000 -0.15358 -0.49478 D26 -0.74175 0.00282 0.02733 0.00000 0.02111 -0.72064 D27 1.33760 0.00284 0.02091 0.00000 0.01553 1.35313 D28 -2.85666 -0.00188 0.00543 0.00000 -0.00006 -2.85672 D29 1.40105 -0.00040 0.03899 0.00000 0.04180 1.44285 D30 -2.80279 -0.00038 0.03258 0.00000 0.03622 -2.76657 D31 -0.71386 -0.00510 0.01709 0.00000 0.02063 -0.69324 D32 -2.84113 -0.00116 0.02815 0.00000 0.02978 -2.81134 D33 -0.76178 -0.00115 0.02174 0.00000 0.02420 -0.73758 D34 1.32715 -0.00586 0.00625 0.00000 0.00861 1.33575 D35 -2.68671 -0.01106 -0.07884 0.00000 -0.07643 -2.76314 D36 0.45141 -0.01734 -0.09801 0.00000 -0.09634 0.35508 D37 0.57481 0.02234 0.18721 0.00000 0.18791 0.76272 D38 -2.57026 0.01606 0.16804 0.00000 0.16801 -2.40225 D39 -1.19812 0.00820 -0.02701 0.00000 -0.02458 -1.22271 D40 1.93999 0.00191 -0.04618 0.00000 -0.04449 1.89551 D41 -0.51476 0.00508 0.06658 0.00000 0.06665 -0.44811 D42 -2.62023 0.00532 0.11809 0.00000 0.11898 -2.50125 D43 1.60970 0.00590 0.16726 0.00000 0.17015 1.77985 D44 -2.68525 0.00405 -0.05329 0.00000 -0.05257 -2.73782 D45 1.49247 0.00429 -0.00178 0.00000 -0.00024 1.49223 D46 -0.56079 0.00488 0.04739 0.00000 0.05093 -0.50986 D47 1.46914 0.00155 -0.03675 0.00000 -0.03794 1.43120 D48 -0.63633 0.00179 0.01476 0.00000 0.01438 -0.62194 D49 -2.68959 0.00237 0.06392 0.00000 0.06555 -2.62403 D50 -0.94129 -0.00091 0.00129 0.00000 0.00151 -0.93978 D51 1.20377 -0.00201 0.06986 0.00000 0.07439 1.27816 D52 -3.05037 -0.00026 0.05787 0.00000 0.05421 -2.99616 D53 -2.87476 -0.00269 -0.02247 0.00000 -0.02333 -2.89808 D54 -0.72969 -0.00379 0.04611 0.00000 0.04955 -0.68014 D55 1.29935 -0.00204 0.03412 0.00000 0.02937 1.32872 D56 1.24554 -0.00021 -0.01871 0.00000 -0.01840 1.22714 D57 -2.89258 -0.00131 0.04987 0.00000 0.05448 -2.83811 D58 -0.86354 0.00044 0.03788 0.00000 0.03430 -0.82924 D59 1.28386 -0.00164 -0.06877 0.00000 -0.07101 1.21285 D60 -2.90750 0.00010 -0.04879 0.00000 -0.05079 -2.95828 D61 -0.81655 -0.00175 -0.06958 0.00000 -0.07120 -0.88775 D62 -2.83233 -0.00096 0.00533 0.00000 0.00465 -2.82768 D63 -0.74050 0.00078 0.02531 0.00000 0.02488 -0.71562 D64 1.35045 -0.00107 0.00452 0.00000 0.00446 1.35491 D65 -0.66954 0.00551 -0.02560 0.00000 -0.02493 -0.69447 D66 1.42229 0.00725 -0.00561 0.00000 -0.00470 1.41759 D67 -2.76995 0.00540 -0.02640 0.00000 -0.02512 -2.79507 D68 -1.12107 0.00177 -0.03948 0.00000 -0.04016 -1.16123 D69 1.98260 0.00010 -0.04879 0.00000 -0.04835 1.93425 D70 3.04137 0.00405 0.02988 0.00000 0.02861 3.06997 D71 -0.13815 0.00238 0.02058 0.00000 0.02042 -0.11773 D72 0.88983 0.00074 0.08324 0.00000 0.08238 0.97221 D73 -2.28969 -0.00093 0.07394 0.00000 0.07419 -2.21550 D74 -0.46718 0.00647 0.03947 0.00000 0.03846 -0.42872 D75 -2.62718 0.00485 0.03203 0.00000 0.03136 -2.59583 D76 1.56762 0.00685 0.06330 0.00000 0.06228 1.62990 D77 -2.65051 0.00511 -0.00093 0.00000 -0.00128 -2.65179 D78 1.47268 0.00348 -0.00836 0.00000 -0.00838 1.46429 D79 -0.61570 0.00549 0.02291 0.00000 0.02254 -0.59316 D80 1.56482 0.00533 0.03401 0.00000 0.03398 1.59880 D81 -0.59519 0.00370 0.02657 0.00000 0.02688 -0.56831 D82 -2.68356 0.00570 0.05784 0.00000 0.05780 -2.62576 D83 0.19711 -0.01030 -0.02947 0.00000 -0.02925 0.16785 D84 -2.94095 -0.00387 -0.01017 0.00000 -0.00816 -2.94911 D85 -2.90618 -0.00836 -0.01925 0.00000 -0.01985 -2.92602 D86 0.23895 -0.00194 0.00004 0.00000 0.00124 0.24020 Item Value Threshold Converged? Maximum Force 0.038334 0.000450 NO RMS Force 0.010577 0.000300 NO Maximum Displacement 0.907089 0.001800 NO RMS Displacement 0.186277 0.001200 NO Predicted change in Energy=-8.733073D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.575636 -1.809772 0.961621 2 6 0 3.003647 -0.807738 0.215713 3 6 0 4.943051 -1.656082 0.902417 4 8 0 1.857406 -0.928683 -0.042942 5 8 0 5.571205 -2.342997 1.642538 6 6 0 6.511496 0.405206 -0.062759 7 1 0 7.557538 0.050228 0.115058 8 6 0 5.302430 -0.615070 -0.186107 9 1 0 5.413903 -1.270837 -1.097630 10 6 0 3.989349 0.251326 -0.275262 11 1 0 3.696613 0.616376 -1.298902 12 6 0 4.240421 1.632073 0.529954 13 1 0 3.279008 2.186065 0.724336 14 6 0 6.540911 1.210639 1.482312 15 1 0 7.019141 0.654295 2.332221 16 1 0 7.142986 2.161383 1.337428 17 6 0 5.071528 1.549360 1.882680 18 1 0 5.059363 2.494870 2.494798 19 1 0 4.619063 0.748431 2.521013 20 6 0 5.088650 2.313534 -0.495427 21 6 0 6.276861 1.747484 -0.702263 22 1 0 7.083047 2.210087 -1.283333 23 1 0 4.717269 3.180670 -1.049434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.373908 0.000000 3 C 1.377298 2.225430 0.000000 4 O 2.176644 1.181269 3.308174 0.000000 5 O 2.174918 3.314393 1.189205 4.316645 0.000000 6 C 3.817690 3.722067 2.764144 4.841508 3.368205 7 H 4.475691 4.635101 3.219778 5.785736 3.465003 8 C 2.392992 2.341577 1.548465 3.462230 2.530200 9 H 2.812506 2.783642 2.090527 3.725333 2.946657 10 C 2.439091 1.527836 2.436120 2.447769 3.593151 11 H 3.318251 2.191429 3.400511 2.710595 4.574281 12 C 3.531936 2.753369 3.382955 3.544636 4.337051 13 H 4.013852 3.049161 4.190805 3.508749 5.158456 14 C 4.264605 4.265015 3.332795 5.370131 3.687050 15 H 4.450606 4.768788 3.419405 5.898366 3.399403 16 H 5.351382 5.216135 4.427414 6.276248 4.780485 17 C 3.790753 3.551173 3.354442 4.492137 3.931639 18 H 4.804375 4.508595 4.447427 5.330419 4.938957 19 H 3.172514 3.216465 2.916591 4.124722 3.351898 20 C 4.627510 3.820379 4.211059 4.599744 5.146555 21 C 4.766466 4.252737 3.992281 5.208469 4.767397 22 H 5.788006 5.291117 4.929944 6.220753 5.619338 23 H 5.500198 4.521559 5.220619 5.106723 6.203774 6 7 8 9 10 6 C 0.000000 7 H 1.118853 0.000000 8 C 1.586826 2.370408 0.000000 9 H 2.254947 2.794816 1.128420 0.000000 10 C 2.535756 3.595103 1.575681 2.241121 0.000000 11 H 3.081591 4.150488 2.309420 2.559525 1.125519 12 C 2.648451 3.698329 2.586553 3.528878 1.617985 13 H 3.773587 4.820668 3.573444 4.452809 2.290633 14 C 1.742651 2.061424 2.765984 3.752861 3.243426 15 H 2.460829 2.360208 3.301569 4.248152 4.017585 16 H 2.333123 2.474474 3.662991 4.549656 4.024241 17 C 2.677187 3.398843 3.002990 4.117399 2.740934 18 H 3.607837 4.228513 4.113157 5.216492 3.721782 19 H 3.221022 3.861443 3.107189 4.219454 2.909091 20 C 2.419382 3.404505 2.952643 3.649130 2.347261 21 C 1.505234 2.277900 2.607219 3.164059 2.766501 22 H 2.252569 2.616415 3.515112 3.864888 3.797883 23 H 3.449055 4.384385 3.936418 4.505944 3.116130 11 12 13 14 15 11 H 0.000000 12 C 2.161500 0.000000 13 H 2.594573 1.126502 0.000000 14 C 4.022229 2.525241 3.487978 0.000000 15 H 4.921959 3.453332 4.349737 1.122751 0.000000 16 H 4.605950 3.058933 3.912393 1.134637 1.810046 17 C 3.589333 1.589795 2.227169 1.560164 2.190074 18 H 4.447245 2.296888 2.529736 2.206663 2.693488 19 H 3.931934 2.210998 2.662816 2.232943 2.409331 20 C 2.337452 1.495088 2.186063 2.690146 3.804663 21 C 2.879768 2.383016 3.348829 2.265014 3.309703 22 H 3.742739 3.420912 4.301398 2.990250 3.936598 23 H 2.771205 2.262742 2.490802 3.690044 4.807991 16 17 18 19 20 16 H 0.000000 17 C 2.227737 0.000000 18 H 2.406700 1.126422 0.000000 19 H 3.125300 1.119679 1.801278 0.000000 20 C 2.757319 2.497929 2.995861 3.430593 0.000000 21 C 2.254291 2.859023 3.501726 3.759775 1.332306 22 H 2.621899 3.808728 4.295425 4.762427 2.146886 23 H 3.552487 3.374013 3.626146 4.321288 1.093971 21 22 23 21 C 0.000000 22 H 1.096167 0.000000 23 H 2.146363 2.567810 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 8 0 2.271368 0.308957 0.212131 2 6 0 1.769173 -0.952352 0.001130 3 6 0 1.318125 1.218585 -0.188934 4 8 0 2.539879 -1.845663 0.059503 5 8 0 1.536016 2.352477 0.095709 6 6 0 -1.334559 0.895931 -0.895797 7 1 0 -1.673003 1.933468 -1.142385 8 6 0 0.197098 0.487427 -0.967684 9 1 0 0.584410 0.542743 -2.026107 10 6 0 0.297821 -0.982569 -0.409347 11 1 0 0.111990 -1.813576 -1.145342 12 6 0 -0.891380 -1.195988 0.666816 13 1 0 -0.735280 -2.123101 1.287380 14 6 0 -1.880373 1.126279 0.743062 15 1 0 -1.667482 2.124866 1.210043 16 1 0 -3.008963 1.010715 0.724901 17 6 0 -1.231521 0.020535 1.632126 18 1 0 -1.930158 -0.237352 2.477246 19 1 0 -0.276870 0.370611 2.100921 20 6 0 -2.018414 -1.347997 -0.303737 21 6 0 -2.303027 -0.251228 -1.004544 22 1 0 -3.199206 -0.136130 -1.625186 23 1 0 -2.521208 -2.310150 -0.438762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3278185 0.8049594 0.6333772 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4953442120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998189 -0.010008 0.041072 0.042790 Ang= -6.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.605423329050E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9987 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 8 -0.006644714 -0.010878755 0.009560176 2 6 0.058544725 0.050064058 0.001107334 3 6 0.006551276 0.056541777 -0.044766561 4 8 -0.099637411 -0.009624711 -0.017776361 5 8 0.043968254 -0.040997154 0.041537915 6 6 -0.018541387 0.028409114 0.097306175 7 1 -0.009005055 -0.012675682 -0.029546310 8 6 0.024433733 0.042017896 -0.001600282 9 1 0.004619128 0.009469369 -0.000302149 10 6 0.020353613 -0.002188425 0.037193791 11 1 0.001594492 -0.011531465 0.002287528 12 6 -0.004319825 -0.020172612 0.005513215 13 1 0.004782831 -0.009294681 -0.002035312 14 6 -0.036347330 -0.015117213 0.006278150 15 1 -0.002550269 -0.005645672 -0.014981760 16 1 -0.006000241 -0.011723390 0.001116757 17 6 0.011169836 -0.016950932 -0.043656103 18 1 -0.003991089 -0.003598402 -0.012218514 19 1 0.003129983 -0.000205939 -0.002962195 20 6 -0.008161542 0.016099244 0.005607167 21 6 0.015544117 -0.032819247 -0.040369364 22 1 0.000226389 -0.003477698 -0.002927728 23 1 0.000280484 0.004300519 0.005634433 ------------------------------------------------------------------- Cartesian Forces: Max 0.099637411 RMS 0.027385980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101560613 RMS 0.015780277 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56839. Iteration 1 RMS(Cart)= 0.10472525 RMS(Int)= 0.00339574 Iteration 2 RMS(Cart)= 0.00469562 RMS(Int)= 0.00055225 Iteration 3 RMS(Cart)= 0.00001540 RMS(Int)= 0.00055215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59631 0.02667 0.06414 0.00000 0.06383 2.66014 R2 2.60272 0.03093 0.05792 0.00000 0.05787 2.66058 R3 2.23228 0.10156 0.05523 0.00000 0.05523 2.28751 R4 2.88719 -0.00979 0.00188 0.00000 0.00172 2.88891 R5 2.24727 0.07276 0.04955 0.00000 0.04955 2.29682 R6 2.92617 -0.02058 -0.01917 0.00000 -0.01890 2.90728 R7 2.11433 -0.00909 -0.03498 0.00000 -0.03498 2.07934 R8 2.99867 -0.06175 -0.02596 0.00000 -0.02611 2.97255 R9 3.29313 -0.04310 -0.12473 0.00000 -0.12511 3.16803 R10 2.84448 -0.00809 0.04555 0.00000 0.04561 2.89009 R11 2.13240 -0.00480 -0.04183 0.00000 -0.04183 2.09057 R12 2.97761 -0.00904 -0.03015 0.00000 -0.02976 2.94785 R13 2.12692 -0.00624 -0.03976 0.00000 -0.03976 2.08717 R14 3.05755 -0.04937 -0.08019 0.00000 -0.07973 2.97781 R15 2.12878 -0.00900 -0.04046 0.00000 -0.04046 2.08832 R16 3.00428 -0.04003 -0.07196 0.00000 -0.07186 2.93242 R17 2.82531 0.00661 0.01933 0.00000 0.01933 2.84463 R18 2.12169 -0.00963 -0.03777 0.00000 -0.03777 2.08392 R19 2.14415 -0.01315 -0.04628 0.00000 -0.04628 2.09787 R20 2.94828 -0.03281 -0.01116 0.00000 -0.01149 2.93679 R21 2.12863 -0.00962 -0.04040 0.00000 -0.04040 2.08823 R22 2.11589 -0.00281 -0.03557 0.00000 -0.03557 2.08031 R23 2.51769 0.01910 0.01780 0.00000 0.01790 2.53560 R24 2.06731 0.00046 -0.01716 0.00000 -0.01716 2.05014 R25 2.07145 0.00025 -0.01874 0.00000 -0.01874 2.05272 A1 1.88453 0.00493 -0.03280 0.00000 -0.03299 1.85154 A2 2.03553 0.00981 0.04839 0.00000 0.04851 2.08404 A3 1.99482 -0.02409 -0.01407 0.00000 -0.01406 1.98075 A4 2.24803 0.01417 -0.03210 0.00000 -0.03188 2.21615 A5 2.01885 0.00915 0.05829 0.00000 0.05820 2.07705 A6 1.91310 -0.00384 0.00955 0.00000 0.00982 1.92292 A7 2.35075 -0.00529 -0.06756 0.00000 -0.06764 2.28310 A8 2.11849 -0.00714 0.01345 0.00000 0.01769 2.13617 A9 1.56074 0.01566 -0.02513 0.00000 -0.02509 1.53566 A10 2.08999 0.00270 0.00347 0.00000 0.00493 2.09492 A11 1.95946 -0.02285 -0.10983 0.00000 -0.11013 1.84933 A12 2.00597 -0.00136 0.01840 0.00000 0.02085 2.02682 A13 1.53795 0.02338 -0.00034 0.00000 -0.00089 1.53707 A14 2.15850 -0.02412 -0.07303 0.00000 -0.07310 2.08540 A15 1.77224 0.01162 0.05443 0.00000 0.05458 1.82682 A16 1.78854 0.00209 0.00164 0.00000 0.00149 1.79003 A17 1.94032 -0.00223 -0.00634 0.00000 -0.00687 1.93345 A18 1.86065 0.01955 0.03279 0.00000 0.03286 1.89351 A19 1.93495 -0.00768 -0.00792 0.00000 -0.00744 1.92751 A20 1.70955 0.02302 0.01540 0.00000 0.01586 1.72541 A21 1.92761 -0.00449 0.02067 0.00000 0.02047 1.94808 A22 2.13144 -0.01695 -0.05880 0.00000 -0.05955 2.07189 A23 2.03370 -0.00754 -0.01106 0.00000 -0.01097 2.02273 A24 1.88784 -0.00869 -0.00027 0.00000 0.00019 1.88803 A25 1.78871 0.01218 0.02841 0.00000 0.02832 1.81703 A26 1.95316 0.00186 0.00897 0.00000 0.00958 1.96273 A27 2.04899 -0.02143 -0.09052 0.00000 -0.09007 1.95892 A28 1.70691 0.00866 0.05329 0.00000 0.05310 1.76001 A29 1.90173 0.00697 0.01751 0.00000 0.01806 1.91979 A30 1.95885 -0.00256 -0.00404 0.00000 -0.00346 1.95539 A31 1.88671 0.00669 0.01616 0.00000 0.01507 1.90177 A32 2.03681 -0.00650 -0.02865 0.00000 -0.02861 2.00820 A33 1.85774 -0.00076 -0.01435 0.00000 -0.01430 1.84345 A34 1.88806 -0.00154 0.03453 0.00000 0.03441 1.92247 A35 1.86069 0.00174 0.02387 0.00000 0.02400 1.88469 A36 1.89071 0.00880 -0.01392 0.00000 -0.01412 1.87659 A37 1.92901 -0.00195 -0.00090 0.00000 -0.00094 1.92807 A38 1.86012 0.01622 0.00456 0.00000 0.00491 1.86502 A39 1.99661 -0.00812 0.00010 0.00000 0.00009 1.99671 A40 1.88710 -0.00585 -0.01573 0.00000 -0.01593 1.87116 A41 1.90907 -0.00407 -0.01172 0.00000 -0.01198 1.89710 A42 1.95152 -0.00393 0.00495 0.00000 0.00498 1.95650 A43 1.86112 0.00522 0.01787 0.00000 0.01792 1.87905 A44 2.00292 -0.00670 -0.00591 0.00000 -0.00516 1.99776 A45 2.11298 0.00036 0.01380 0.00000 0.01343 2.12641 A46 2.16628 0.00620 -0.00770 0.00000 -0.00807 2.15822 A47 2.03973 -0.00738 0.00193 0.00000 0.00264 2.04237 A48 2.07933 0.00102 0.01506 0.00000 0.01472 2.09406 A49 2.16387 0.00620 -0.01685 0.00000 -0.01718 2.14669 D1 2.90733 0.00130 0.00969 0.00000 0.00856 2.91589 D2 -0.13835 0.00151 -0.02015 0.00000 -0.02031 -0.15865 D3 2.97467 0.00325 -0.01495 0.00000 -0.01416 2.96051 D4 -0.19550 0.00379 0.00037 0.00000 -0.00003 -0.19553 D5 0.38799 -0.00375 0.03539 0.00000 0.03545 0.42344 D6 2.52121 -0.00197 0.04020 0.00000 0.04011 2.56132 D7 -1.66009 -0.00242 0.05144 0.00000 0.05119 -1.60890 D8 -2.64353 -0.00280 -0.00131 0.00000 -0.00150 -2.64503 D9 -0.51031 -0.00102 0.00350 0.00000 0.00316 -0.50715 D10 1.59158 -0.00147 0.01473 0.00000 0.01424 1.60582 D11 2.52323 0.00620 0.02494 0.00000 0.02474 2.54797 D12 -1.57166 -0.00321 0.01227 0.00000 0.01286 -1.55879 D13 0.42981 -0.00687 0.02418 0.00000 0.02462 0.45444 D14 -0.65460 0.00724 0.04453 0.00000 0.04428 -0.61032 D15 1.53371 -0.00217 0.03186 0.00000 0.03240 1.56611 D16 -2.74801 -0.00583 0.04377 0.00000 0.04416 -2.70385 D17 0.97833 0.00124 -0.04526 0.00000 -0.04531 0.93302 D18 -1.13450 0.00697 -0.05741 0.00000 -0.05681 -1.19131 D19 3.03795 0.00530 -0.06491 0.00000 -0.06455 2.97340 D20 -0.83179 0.00154 0.05578 0.00000 0.05541 -0.77638 D21 -2.94461 0.00726 0.04362 0.00000 0.04390 -2.90071 D22 1.22784 0.00559 0.03612 0.00000 0.03617 1.26400 D23 -2.55441 -0.01380 0.10694 0.00000 0.10586 -2.44855 D24 1.61596 -0.00807 0.09479 0.00000 0.09435 1.71031 D25 -0.49478 -0.00974 0.08729 0.00000 0.08662 -0.40816 D26 -0.72064 0.00301 -0.01200 0.00000 -0.01093 -0.73157 D27 1.35313 0.00068 -0.00883 0.00000 -0.00791 1.34522 D28 -2.85672 -0.00280 0.00004 0.00000 0.00097 -2.85576 D29 1.44285 -0.00333 -0.02376 0.00000 -0.02425 1.41860 D30 -2.76657 -0.00566 -0.02059 0.00000 -0.02122 -2.78780 D31 -0.69324 -0.00915 -0.01172 0.00000 -0.01235 -0.70559 D32 -2.81134 0.00170 -0.01693 0.00000 -0.01720 -2.82854 D33 -0.73758 -0.00063 -0.01375 0.00000 -0.01418 -0.75175 D34 1.33575 -0.00411 -0.00489 0.00000 -0.00530 1.33045 D35 -2.76314 -0.01173 0.04344 0.00000 0.04333 -2.71981 D36 0.35508 -0.01849 0.05476 0.00000 0.05475 0.40983 D37 0.76272 0.00540 -0.10681 0.00000 -0.10700 0.65572 D38 -2.40225 -0.00135 -0.09549 0.00000 -0.09558 -2.49783 D39 -1.22271 0.01958 0.01397 0.00000 0.01355 -1.20916 D40 1.89551 0.01283 0.02528 0.00000 0.02497 1.92048 D41 -0.44811 -0.00303 -0.03789 0.00000 -0.03789 -0.48600 D42 -2.50125 -0.00916 -0.06763 0.00000 -0.06777 -2.56902 D43 1.77985 -0.01402 -0.09671 0.00000 -0.09717 1.68268 D44 -2.73782 0.01340 0.02988 0.00000 0.02972 -2.70810 D45 1.49223 0.00726 0.00014 0.00000 -0.00016 1.49207 D46 -0.50986 0.00241 -0.02895 0.00000 -0.02956 -0.53942 D47 1.43120 0.00833 0.02157 0.00000 0.02177 1.45297 D48 -0.62194 0.00219 -0.00817 0.00000 -0.00810 -0.63005 D49 -2.62403 -0.00266 -0.03726 0.00000 -0.03751 -2.66154 D50 -0.93978 0.00907 -0.00086 0.00000 -0.00088 -0.94066 D51 1.27816 0.00168 -0.04228 0.00000 -0.04306 1.23510 D52 -2.99616 0.00673 -0.03081 0.00000 -0.03024 -3.02641 D53 -2.89808 -0.00412 0.01326 0.00000 0.01338 -2.88471 D54 -0.68014 -0.01150 -0.02816 0.00000 -0.02880 -0.70895 D55 1.32872 -0.00645 -0.01669 0.00000 -0.01599 1.31273 D56 1.22714 0.00224 0.01046 0.00000 0.01043 1.23757 D57 -2.83811 -0.00515 -0.03096 0.00000 -0.03175 -2.86985 D58 -0.82924 -0.00010 -0.01950 0.00000 -0.01894 -0.84818 D59 1.21285 0.00636 0.04036 0.00000 0.04085 1.25369 D60 -2.95828 0.00768 0.02887 0.00000 0.02927 -2.92901 D61 -0.88775 0.00516 0.04047 0.00000 0.04082 -0.84693 D62 -2.82768 -0.00273 -0.00264 0.00000 -0.00252 -2.83020 D63 -0.71562 -0.00141 -0.01414 0.00000 -0.01410 -0.72972 D64 1.35491 -0.00393 -0.00254 0.00000 -0.00255 1.35236 D65 -0.69447 0.00246 0.01417 0.00000 0.01408 -0.68040 D66 1.41759 0.00378 0.00267 0.00000 0.00250 1.42009 D67 -2.79507 0.00126 0.01428 0.00000 0.01405 -2.78102 D68 -1.16123 0.00866 0.02283 0.00000 0.02294 -1.13828 D69 1.93425 0.00566 0.02748 0.00000 0.02747 1.96172 D70 3.06997 0.00287 -0.01626 0.00000 -0.01610 3.05388 D71 -0.11773 -0.00014 -0.01161 0.00000 -0.01158 -0.12931 D72 0.97221 -0.00867 -0.04682 0.00000 -0.04672 0.92548 D73 -2.21550 -0.01167 -0.04217 0.00000 -0.04220 -2.25770 D74 -0.42872 0.00160 -0.02186 0.00000 -0.02168 -0.45040 D75 -2.59583 0.00375 -0.01782 0.00000 -0.01769 -2.61352 D76 1.62990 0.00228 -0.03540 0.00000 -0.03522 1.59469 D77 -2.65179 0.00487 0.00073 0.00000 0.00078 -2.65101 D78 1.46429 0.00702 0.00477 0.00000 0.00477 1.46906 D79 -0.59316 0.00555 -0.01281 0.00000 -0.01276 -0.60592 D80 1.59880 -0.00127 -0.01931 0.00000 -0.01930 1.57950 D81 -0.56831 0.00088 -0.01528 0.00000 -0.01531 -0.58362 D82 -2.62576 -0.00059 -0.03285 0.00000 -0.03284 -2.65860 D83 0.16785 -0.01548 0.01663 0.00000 0.01668 0.18453 D84 -2.94911 -0.00827 0.00464 0.00000 0.00440 -2.94471 D85 -2.92602 -0.01218 0.01128 0.00000 0.01141 -2.91461 D86 0.24020 -0.00498 -0.00071 0.00000 -0.00087 0.23933 Item Value Threshold Converged? Maximum Force 0.101561 0.000450 NO RMS Force 0.015780 0.000300 NO Maximum Displacement 0.502578 0.001800 NO RMS Displacement 0.105800 0.001200 NO Predicted change in Energy=-1.097763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.620156 -1.695983 1.134203 2 6 0 3.015207 -0.748977 0.286388 3 6 0 5.009122 -1.509673 0.998926 4 8 0 1.835583 -0.846139 0.032719 5 8 0 5.757753 -2.077045 1.770222 6 6 0 6.532348 0.403659 -0.115702 7 1 0 7.551059 0.058918 0.116964 8 6 0 5.306395 -0.579157 -0.189620 9 1 0 5.398238 -1.256431 -1.059520 10 6 0 3.999797 0.266673 -0.293356 11 1 0 3.708133 0.580831 -1.311254 12 6 0 4.229564 1.622526 0.476050 13 1 0 3.285077 2.161365 0.673090 14 6 0 6.479927 1.091863 1.412075 15 1 0 6.906143 0.472062 2.218469 16 1 0 7.080588 2.022792 1.341373 17 6 0 5.011662 1.420638 1.801023 18 1 0 5.010925 2.300061 2.470152 19 1 0 4.530201 0.590337 2.340166 20 6 0 5.105970 2.358132 -0.502096 21 6 0 6.311161 1.801173 -0.696222 22 1 0 7.115527 2.301786 -1.227563 23 1 0 4.759985 3.241434 -1.028454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407684 0.000000 3 C 1.407919 2.249903 0.000000 4 O 2.262787 1.210496 3.383073 0.000000 5 O 2.262532 3.389260 1.215424 4.462899 0.000000 6 C 3.801529 3.722973 2.687649 4.862471 3.211012 7 H 4.423399 4.610353 3.114448 5.787305 3.242151 8 C 2.417273 2.346266 1.538464 3.488158 2.507662 9 H 2.857832 2.783490 2.110153 3.748844 2.968181 10 C 2.456435 1.528747 2.417465 2.455300 3.583543 11 H 3.342437 2.191118 3.376346 2.710895 4.556395 12 C 3.437594 2.671080 3.269830 3.467275 4.206788 13 H 3.899236 2.948298 4.068786 3.399439 5.028115 14 C 4.003447 4.081685 3.016944 5.218085 3.269829 15 H 4.083352 4.512567 3.002208 5.676772 2.831549 16 H 5.083974 5.032199 4.109325 6.119920 4.329256 17 C 3.477681 3.314692 3.038107 4.284000 3.576505 18 H 4.437044 4.248335 4.083942 5.091409 4.495187 19 H 2.740399 2.882182 2.537387 3.827367 2.991095 20 C 4.617463 3.827156 4.149984 4.609643 5.025837 21 C 4.777244 4.281600 3.940880 5.250753 4.629274 22 H 5.811860 5.330275 4.890953 6.274994 5.477630 23 H 5.509482 4.549335 5.171592 5.136776 6.092155 6 7 8 9 10 6 C 0.000000 7 H 1.100342 0.000000 8 C 1.573008 2.353647 0.000000 9 H 2.221013 2.783685 1.106283 0.000000 10 C 2.542468 3.580920 1.559933 2.205106 0.000000 11 H 3.071958 4.132830 2.271140 2.509054 1.104482 12 C 2.671820 3.688651 2.539703 3.465858 1.575791 13 H 3.775777 4.788336 3.512899 4.375925 2.243813 14 C 1.676447 1.972717 2.595171 3.576775 3.120974 15 H 2.364901 2.236723 3.076223 4.000835 3.846856 16 H 2.246158 2.361635 3.501691 4.398624 3.904813 17 C 2.649635 3.337495 2.837024 3.936858 2.596522 18 H 3.549325 4.124621 3.930851 5.025658 3.576873 19 H 3.174071 3.788221 2.893097 3.965086 2.705831 20 C 2.450269 3.412929 2.960655 3.668952 2.375161 21 C 1.529370 2.287810 2.632902 3.211598 2.803461 22 H 2.275790 2.651019 3.556701 3.954520 3.836952 23 H 3.468048 4.385258 3.949573 4.543030 3.157128 11 12 13 14 15 11 H 0.000000 12 C 2.133419 0.000000 13 H 2.571904 1.105092 0.000000 14 C 3.919250 2.494369 3.449203 0.000000 15 H 4.764247 3.394653 4.284164 1.102762 0.000000 16 H 4.526493 3.006216 3.856386 1.110144 1.790109 17 C 3.477173 1.551769 2.191348 1.554083 2.159425 18 H 4.353396 2.246335 2.495440 2.176520 2.645142 19 H 3.742827 2.151912 2.607222 2.216825 2.381995 20 C 2.401558 1.505315 2.176104 2.674929 3.768204 21 C 2.939941 2.395658 3.340948 2.230811 3.258215 22 H 3.818249 3.419426 4.278381 2.972472 3.907285 23 H 2.874923 2.272827 2.497430 3.679000 4.776812 16 17 18 19 20 16 H 0.000000 17 C 2.203252 0.000000 18 H 2.373716 1.105042 0.000000 19 H 3.090953 1.100854 1.780771 0.000000 20 C 2.722122 2.488402 2.974335 3.396330 0.000000 21 C 2.189275 2.840728 3.459108 3.722579 1.341780 22 H 2.584278 3.791438 4.254698 4.726696 2.137240 23 H 3.533606 3.374104 3.631722 4.292868 1.084888 21 22 23 21 C 0.000000 22 H 1.086251 0.000000 23 H 2.142632 2.543847 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 8 0 2.216096 0.417664 0.201309 2 6 0 1.786078 -0.898407 -0.052884 3 6 0 1.164342 1.258125 -0.210607 4 8 0 2.587778 -1.804356 -0.010069 5 8 0 1.205749 2.438267 0.077157 6 6 0 -1.398627 0.833990 -0.899635 7 1 0 -1.765623 1.855252 -1.081545 8 6 0 0.123810 0.453682 -1.008753 9 1 0 0.468859 0.512804 -2.058185 10 6 0 0.313709 -0.991666 -0.453508 11 1 0 0.138851 -1.811485 -1.172675 12 6 0 -0.763210 -1.231462 0.671598 13 1 0 -0.537609 -2.119463 1.289487 14 6 0 -1.696232 1.081058 0.731580 15 1 0 -1.403296 2.072693 1.114900 16 1 0 -2.794666 0.976972 0.854176 17 6 0 -0.951086 0.012892 1.579492 18 1 0 -1.532185 -0.177121 2.500001 19 1 0 0.052343 0.350143 1.881607 20 6 0 -2.003558 -1.422209 -0.159742 21 6 0 -2.382992 -0.335388 -0.849104 22 1 0 -3.344444 -0.257544 -1.348596 23 1 0 -2.512611 -2.378541 -0.216967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3281266 0.8591620 0.6550934 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7127702256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 -0.003874 0.017183 0.022292 Ang= -3.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.005979 -0.023978 -0.020500 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.812411272450E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9983 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 8 0.009368746 0.014284595 -0.011813386 2 6 0.010762399 0.021924338 -0.000347543 3 6 0.009301543 0.015320007 -0.013213003 4 8 -0.020617580 -0.010222113 0.005747606 5 8 -0.003707449 -0.007115628 0.005100058 6 6 -0.040849544 0.048070529 0.098077117 7 1 0.006549723 -0.018988562 -0.035482820 8 6 0.026377107 0.037367048 -0.003076433 9 1 0.004442122 -0.002556680 -0.009795750 10 6 0.013127975 -0.009206439 0.036168303 11 1 -0.003138206 -0.007561489 -0.010216442 12 6 0.003937578 -0.013647854 -0.006646309 13 1 -0.007771070 -0.000298321 -0.000273388 14 6 -0.035606815 -0.016574794 0.008905711 15 1 0.004563931 -0.011092316 -0.002075511 16 1 0.003969145 0.004140335 0.005361092 17 6 0.020287544 -0.006757081 -0.039241531 18 1 -0.003786593 0.008577732 -0.001098979 19 1 -0.001776437 -0.010611714 0.007056652 20 6 0.001975233 -0.003378267 0.009265667 21 6 -0.000933910 -0.037714840 -0.040778606 22 1 0.006205998 -0.002464618 -0.005574982 23 1 -0.002681441 0.008506133 0.003952475 ------------------------------------------------------------------- Cartesian Forces: Max 0.098077117 RMS 0.020552678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048539791 RMS 0.009150306 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00468 0.00540 0.00569 0.00715 0.00757 Eigenvalues --- 0.00934 0.01437 0.01632 0.02020 0.02378 Eigenvalues --- 0.02903 0.03568 0.03632 0.04367 0.04573 Eigenvalues --- 0.05030 0.05225 0.05355 0.05498 0.05854 Eigenvalues --- 0.06264 0.06598 0.07013 0.07488 0.07777 Eigenvalues --- 0.07985 0.08279 0.08949 0.09403 0.11536 Eigenvalues --- 0.13379 0.15820 0.15953 0.16003 0.18265 Eigenvalues --- 0.21584 0.22891 0.23775 0.24644 0.24951 Eigenvalues --- 0.25161 0.25800 0.26640 0.28341 0.28598 Eigenvalues --- 0.29604 0.30756 0.33445 0.35614 0.36115 Eigenvalues --- 0.36947 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38597 Eigenvalues --- 0.48276 0.80136 0.86633 RFO step: Lambda=-6.32485199D-02 EMin= 4.68273786D-03 Quartic linear search produced a step of -0.00687. Iteration 1 RMS(Cart)= 0.07513515 RMS(Int)= 0.00379545 Iteration 2 RMS(Cart)= 0.00359163 RMS(Int)= 0.00253063 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00253061 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00253061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66014 -0.01079 0.00034 -0.03052 -0.02968 2.63046 R2 2.66058 -0.00666 0.00030 -0.02034 -0.01984 2.64074 R3 2.28751 0.01971 0.00029 0.01542 0.01571 2.30322 R4 2.88891 -0.01155 0.00001 -0.03214 -0.03212 2.85679 R5 2.29682 0.00427 0.00026 -0.00069 -0.00044 2.29638 R6 2.90728 -0.01782 -0.00010 -0.04589 -0.04654 2.86073 R7 2.07934 0.00451 -0.00018 0.01314 0.01296 2.09231 R8 2.97255 -0.04854 -0.00013 -0.14109 -0.14136 2.83119 R9 3.16803 -0.01532 -0.00065 -0.04220 -0.04266 3.12536 R10 2.89009 -0.01604 0.00024 -0.06194 -0.06083 2.82926 R11 2.09057 0.00964 -0.00022 0.02478 0.02456 2.11513 R12 2.94785 -0.01053 -0.00016 -0.02545 -0.02474 2.92311 R13 2.08717 0.00809 -0.00021 0.02129 0.02109 2.10826 R14 2.97781 -0.03135 -0.00042 -0.06520 -0.06474 2.91308 R15 2.08832 0.00645 -0.00021 0.01787 0.01766 2.10598 R16 2.93242 -0.01466 -0.00038 -0.02244 -0.02299 2.90942 R17 2.84463 0.00011 0.00010 0.00874 0.00651 2.85114 R18 2.08392 0.00648 -0.00020 0.01839 0.01819 2.10211 R19 2.09787 0.00528 -0.00024 0.01595 0.01571 2.11358 R20 2.93679 -0.02412 -0.00006 -0.06995 -0.06876 2.86804 R21 2.08823 0.00616 -0.00021 0.01728 0.01707 2.10530 R22 2.08031 0.01224 -0.00019 0.03068 0.03049 2.11081 R23 2.53560 0.01003 0.00009 0.01484 0.01319 2.54878 R24 2.05014 0.00586 -0.00009 0.01427 0.01418 2.06432 R25 2.05272 0.00619 -0.00010 0.01511 0.01501 2.06773 A1 1.85154 0.01296 -0.00017 0.04626 0.04638 1.89792 A2 2.08404 -0.00675 0.00025 -0.02562 -0.02520 2.05884 A3 1.98075 -0.01624 -0.00007 -0.04877 -0.04907 1.93168 A4 2.21615 0.02291 -0.00017 0.07314 0.07293 2.28908 A5 2.07705 -0.00758 0.00030 -0.02838 -0.02776 2.04929 A6 1.92292 -0.00357 0.00005 -0.00906 -0.00977 1.91315 A7 2.28310 0.01117 -0.00035 0.03767 0.03764 2.32074 A8 2.13617 -0.00674 0.00004 -0.04934 -0.05451 2.08166 A9 1.53566 0.01155 -0.00013 0.12122 0.12127 1.65693 A10 2.09492 0.00562 0.00001 0.02547 0.00007 2.09498 A11 1.84933 -0.01148 -0.00057 -0.01853 -0.01915 1.83018 A12 2.02682 -0.00416 0.00008 -0.03686 -0.04393 1.98288 A13 1.53707 0.02338 0.00000 0.15666 0.15877 1.69584 A14 2.08540 -0.01181 -0.00038 -0.04828 -0.04797 2.03743 A15 1.82682 0.00634 0.00028 0.01899 0.01846 1.84528 A16 1.79003 -0.00267 0.00001 -0.00416 -0.00431 1.78573 A17 1.93345 -0.00126 -0.00003 0.00510 0.00570 1.93914 A18 1.89351 0.01429 0.00017 0.04183 0.04105 1.93456 A19 1.92751 -0.00560 -0.00004 -0.01549 -0.01471 1.91280 A20 1.72541 0.01229 0.00008 0.04587 0.04549 1.77090 A21 1.94808 -0.00204 0.00011 -0.00398 -0.00339 1.94469 A22 2.07189 -0.00851 -0.00030 -0.02982 -0.02925 2.04264 A23 2.02273 -0.00458 -0.00006 -0.02301 -0.02228 2.00044 A24 1.88803 -0.00643 0.00000 -0.02517 -0.02599 1.86204 A25 1.81703 0.00788 0.00015 0.03025 0.03011 1.84715 A26 1.96273 0.00170 0.00004 -0.00098 -0.00060 1.96213 A27 1.95892 -0.01285 -0.00048 -0.05023 -0.05065 1.90827 A28 1.76001 0.00029 0.00028 -0.00303 -0.00291 1.75710 A29 1.91979 0.00274 0.00009 0.00256 0.00178 1.92157 A30 1.95539 0.00053 -0.00003 0.01365 0.01362 1.96901 A31 1.90177 0.00749 0.00009 0.03918 0.03836 1.94014 A32 2.00820 -0.00298 -0.00015 -0.02084 -0.01966 1.98854 A33 1.84345 0.00266 -0.00008 0.02072 0.02001 1.86345 A34 1.92247 -0.00576 0.00018 -0.03901 -0.03962 1.88285 A35 1.88469 -0.00091 0.00012 -0.00236 -0.00230 1.88239 A36 1.87659 0.00903 -0.00007 0.05557 0.05486 1.93145 A37 1.92807 -0.00232 0.00000 -0.01571 -0.01475 1.91332 A38 1.86502 0.01141 0.00002 0.04589 0.04530 1.91032 A39 1.99671 -0.00418 0.00000 -0.02647 -0.02601 1.97070 A40 1.87116 -0.00444 -0.00008 -0.00814 -0.00836 1.86280 A41 1.89710 -0.00333 -0.00006 -0.00115 -0.00103 1.89607 A42 1.95650 -0.00291 0.00003 -0.01950 -0.01894 1.93756 A43 1.87905 0.00321 0.00009 0.00789 0.00764 1.88669 A44 1.99776 -0.00384 -0.00004 0.00357 -0.00015 1.99761 A45 2.12641 -0.00223 0.00007 -0.02068 -0.01899 2.10742 A46 2.15822 0.00598 -0.00004 0.01572 0.01706 2.17528 A47 2.04237 -0.00463 0.00001 -0.02721 -0.02853 2.01384 A48 2.09406 -0.00269 0.00008 -0.00966 -0.00990 2.08415 A49 2.14669 0.00724 -0.00009 0.03614 0.03564 2.18233 D1 2.91589 0.00146 0.00006 0.00562 0.00755 2.92343 D2 -0.15865 0.00169 -0.00010 0.02123 0.02121 -0.13744 D3 2.96051 0.00152 -0.00008 0.00213 0.00230 2.96281 D4 -0.19553 0.00280 0.00000 0.01706 0.01661 -0.17892 D5 0.42344 -0.00416 0.00018 -0.04490 -0.04479 0.37865 D6 2.56132 -0.00337 0.00021 -0.04724 -0.04600 2.51532 D7 -1.60890 -0.00096 0.00027 -0.03237 -0.03043 -1.63934 D8 -2.64503 -0.00237 -0.00001 -0.02277 -0.02319 -2.66822 D9 -0.50715 -0.00158 0.00002 -0.02511 -0.02440 -0.53155 D10 1.60582 0.00083 0.00008 -0.01024 -0.00883 1.59699 D11 2.54797 0.00252 0.00013 -0.02773 -0.02803 2.51993 D12 -1.55879 -0.00207 0.00006 -0.03861 -0.03842 -1.59721 D13 0.45444 -0.00692 0.00012 -0.05023 -0.04951 0.40493 D14 -0.61032 0.00376 0.00023 -0.01128 -0.01151 -0.62183 D15 1.56611 -0.00082 0.00016 -0.02217 -0.02190 1.54421 D16 -2.70385 -0.00568 0.00023 -0.03379 -0.03299 -2.73684 D17 0.93302 0.01002 -0.00024 0.14796 0.14454 1.07756 D18 -1.19131 0.01169 -0.00030 0.15525 0.15152 -1.03979 D19 2.97340 0.01014 -0.00034 0.14412 0.13871 3.11211 D20 -0.77638 0.00602 0.00029 0.02851 0.02968 -0.74670 D21 -2.90071 0.00769 0.00023 0.03580 0.03665 -2.86405 D22 1.26400 0.00614 0.00019 0.02467 0.02385 1.28785 D23 -2.44855 -0.01380 0.00057 -0.13169 -0.12867 -2.57722 D24 1.71031 -0.01212 0.00050 -0.12441 -0.12170 1.58861 D25 -0.40816 -0.01367 0.00046 -0.13553 -0.13451 -0.54267 D26 -0.73157 0.00298 -0.00007 -0.01429 -0.00970 -0.74127 D27 1.34522 0.00195 -0.00005 -0.01501 -0.01042 1.33480 D28 -2.85576 -0.00230 -0.00001 -0.04225 -0.03731 -2.89307 D29 1.41860 -0.00208 -0.00012 -0.03016 -0.02972 1.38889 D30 -2.78780 -0.00311 -0.00010 -0.03087 -0.03043 -2.81822 D31 -0.70559 -0.00736 -0.00006 -0.05811 -0.05732 -0.76291 D32 -2.82854 -0.00055 -0.00009 -0.02318 -0.02708 -2.85562 D33 -0.75175 -0.00158 -0.00007 -0.02390 -0.02779 -0.77954 D34 1.33045 -0.00583 -0.00002 -0.05113 -0.05468 1.27577 D35 -2.71981 -0.01142 0.00023 -0.11139 -0.11466 -2.83447 D36 0.40983 -0.01841 0.00029 -0.17853 -0.17975 0.23008 D37 0.65572 0.01357 -0.00056 0.17193 0.16889 0.82461 D38 -2.49783 0.00658 -0.00050 0.10478 0.10379 -2.39404 D39 -1.20916 0.01515 0.00008 0.11816 0.11917 -1.08998 D40 1.92048 0.00816 0.00013 0.05102 0.05408 1.97456 D41 -0.48600 0.00158 -0.00020 0.03805 0.03897 -0.44703 D42 -2.56902 -0.00183 -0.00035 0.02365 0.02428 -2.54474 D43 1.68268 -0.00450 -0.00050 0.01705 0.01745 1.70013 D44 -2.70810 0.00948 0.00016 0.07520 0.07665 -2.63144 D45 1.49207 0.00607 0.00000 0.06080 0.06196 1.55403 D46 -0.53942 0.00340 -0.00015 0.05421 0.05513 -0.48429 D47 1.45297 0.00532 0.00011 0.05163 0.05218 1.50515 D48 -0.63005 0.00191 -0.00004 0.03723 0.03748 -0.59256 D49 -2.66154 -0.00076 -0.00019 0.03063 0.03066 -2.63088 D50 -0.94066 0.00323 0.00000 0.00213 0.00220 -0.93846 D51 1.23510 -0.00187 -0.00022 -0.03467 -0.03383 1.20127 D52 -3.02641 0.00167 -0.00016 -0.01167 -0.01182 -3.03823 D53 -2.88471 -0.00299 0.00007 -0.02133 -0.02077 -2.90548 D54 -0.70895 -0.00809 -0.00014 -0.05812 -0.05680 -0.76575 D55 1.31273 -0.00455 -0.00009 -0.03513 -0.03480 1.27794 D56 1.23757 0.00131 0.00005 0.00181 0.00242 1.23999 D57 -2.86985 -0.00379 -0.00016 -0.03498 -0.03360 -2.90346 D58 -0.84818 -0.00025 -0.00011 -0.01199 -0.01160 -0.85978 D59 1.25369 0.00324 0.00021 0.01904 0.01850 1.27219 D60 -2.92901 0.00449 0.00015 0.03354 0.03242 -2.89658 D61 -0.84693 0.00289 0.00021 0.02166 0.02093 -0.82600 D62 -2.83020 -0.00202 -0.00001 -0.01780 -0.01702 -2.84723 D63 -0.72972 -0.00077 -0.00007 -0.00331 -0.00310 -0.73281 D64 1.35236 -0.00236 -0.00001 -0.01518 -0.01459 1.33777 D65 -0.68040 0.00536 0.00007 0.02669 0.02813 -0.65227 D66 1.42009 0.00661 0.00002 0.04119 0.04206 1.46215 D67 -2.78102 0.00501 0.00008 0.02931 0.03056 -2.75046 D68 -1.13828 0.00578 0.00012 0.05501 0.05694 -1.08134 D69 1.96172 0.00349 0.00014 0.01941 0.02073 1.98245 D70 3.05388 0.00338 -0.00009 0.05173 0.05313 3.10700 D71 -0.12931 0.00110 -0.00006 0.01613 0.01692 -0.11239 D72 0.92548 -0.00561 -0.00025 0.01245 0.01319 0.93867 D73 -2.25770 -0.00789 -0.00022 -0.02316 -0.02302 -2.28072 D74 -0.45040 0.00393 -0.00012 0.03548 0.03582 -0.41459 D75 -2.61352 0.00399 -0.00009 0.04014 0.03994 -2.57358 D76 1.59469 0.00395 -0.00019 0.04301 0.04260 1.63728 D77 -2.65101 0.00528 0.00000 0.04923 0.05026 -2.60075 D78 1.46906 0.00534 0.00002 0.05388 0.05438 1.52344 D79 -0.60592 0.00530 -0.00007 0.05675 0.05704 -0.54888 D80 1.57950 0.00236 -0.00010 0.02815 0.02882 1.60832 D81 -0.58362 0.00242 -0.00008 0.03280 0.03294 -0.55068 D82 -2.65860 0.00238 -0.00017 0.03567 0.03560 -2.62300 D83 0.18453 -0.01362 0.00009 -0.13259 -0.13283 0.05170 D84 -2.94471 -0.00632 0.00003 -0.06289 -0.06320 -3.00791 D85 -2.91461 -0.01106 0.00006 -0.09526 -0.09401 -3.00862 D86 0.23933 -0.00376 0.00000 -0.02556 -0.02437 0.21496 Item Value Threshold Converged? Maximum Force 0.048540 0.000450 NO RMS Force 0.009150 0.000300 NO Maximum Displacement 0.313994 0.001800 NO RMS Displacement 0.074991 0.001200 NO Predicted change in Energy=-4.597722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.713015 -1.589491 1.151730 2 6 0 3.043031 -0.681239 0.336987 3 6 0 5.089077 -1.410953 0.986323 4 8 0 1.846110 -0.838654 0.169367 5 8 0 5.825410 -1.988606 1.761453 6 6 0 6.507706 0.448456 -0.065865 7 1 0 7.528278 0.032972 0.042291 8 6 0 5.344492 -0.488067 -0.186169 9 1 0 5.454354 -1.154621 -1.078595 10 6 0 4.014666 0.295871 -0.284761 11 1 0 3.711097 0.567257 -1.323438 12 6 0 4.232819 1.632051 0.452367 13 1 0 3.276676 2.169018 0.650923 14 6 0 6.426140 1.029738 1.480340 15 1 0 6.829132 0.331502 2.246811 16 1 0 7.043343 1.962082 1.507531 17 6 0 4.976483 1.369314 1.774602 18 1 0 4.948666 2.240533 2.468409 19 1 0 4.457472 0.513761 2.270915 20 6 0 5.115690 2.354890 -0.534751 21 6 0 6.300914 1.754740 -0.767584 22 1 0 7.117925 2.184360 -1.355108 23 1 0 4.758026 3.245932 -1.055747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.391979 0.000000 3 C 1.397419 2.267250 0.000000 4 O 2.239224 1.218809 3.392901 0.000000 5 O 2.234563 3.388207 1.215194 4.437562 0.000000 6 C 3.666887 3.666398 2.564569 4.841742 3.121521 7 H 4.291792 4.551306 2.987612 5.750036 3.153103 8 C 2.380089 2.368065 1.513834 3.533836 2.505220 9 H 2.862817 2.835920 2.112587 3.831014 2.983134 10 C 2.389370 1.511750 2.383960 2.489179 3.561548 11 H 3.282989 2.182216 3.338733 2.771864 4.529824 12 C 3.337310 2.603886 3.205957 3.446862 4.166439 13 H 3.816751 2.876997 4.026597 3.365191 5.001516 14 C 3.785418 3.959814 2.826440 5.117247 3.090356 15 H 3.820943 4.359774 2.766365 5.524088 2.574089 16 H 4.881737 4.935566 3.932961 6.053597 4.141953 17 C 3.277018 3.163818 2.892049 4.153449 3.463594 18 H 4.234332 4.087928 3.943304 4.938911 4.376539 19 H 2.496089 2.677451 2.398672 3.614519 2.897007 20 C 4.513298 3.778084 4.061521 4.624355 4.964093 21 C 4.643798 4.215195 3.816589 5.239164 4.542550 22 H 5.667415 5.261141 4.746030 6.265354 5.366301 23 H 5.417223 4.505950 5.095706 5.163719 6.039562 6 7 8 9 10 6 C 0.000000 7 H 1.107201 0.000000 8 C 1.498204 2.256679 0.000000 9 H 2.169108 2.639683 1.119281 0.000000 10 C 2.507279 3.538581 1.546841 2.192442 0.000000 11 H 3.068651 4.089199 2.252791 2.462469 1.115640 12 C 2.616213 3.685820 2.477589 3.406103 1.541534 13 H 3.730104 4.796796 3.469393 4.333601 2.220094 14 C 1.653872 2.067906 2.500189 3.501991 3.077231 15 H 2.337833 2.331916 2.965677 3.893187 3.785677 16 H 2.248010 2.470538 3.428986 4.350492 3.893772 17 C 2.565141 3.361305 2.725788 3.839186 2.513633 18 H 3.473427 4.172982 3.827365 4.935994 3.497716 19 H 3.109383 3.824627 2.797807 3.872531 2.602890 20 C 2.406669 3.397774 2.873372 3.567511 2.348257 21 C 1.497180 2.264245 2.506585 3.045944 2.754695 22 H 2.246748 2.597996 3.413700 3.740685 3.787116 23 H 3.444868 4.382133 3.878512 4.455363 3.138449 11 12 13 14 15 11 H 0.000000 12 C 2.135291 0.000000 13 H 2.579237 1.114436 0.000000 14 C 3.930206 2.496030 3.450365 0.000000 15 H 4.745988 3.413546 4.306190 1.112391 0.000000 16 H 4.589530 3.020155 3.868382 1.118457 1.803112 17 C 3.441272 1.539601 2.188955 1.517699 2.175395 18 H 4.325452 2.224210 2.470612 2.150637 2.688802 19 H 3.671418 2.146662 2.599717 2.183322 2.378775 20 C 2.406354 1.508761 2.195983 2.744795 3.842794 21 C 2.902798 2.404235 3.365977 2.365263 3.375084 22 H 3.771273 3.449035 4.333542 3.138707 4.060825 23 H 2.888428 2.270432 2.503370 3.758438 4.867265 16 17 18 19 20 16 H 0.000000 17 C 2.166705 0.000000 18 H 2.321313 1.114076 0.000000 19 H 3.060574 1.116991 1.806106 0.000000 20 C 2.835677 2.514727 3.009974 3.419761 0.000000 21 C 2.402153 2.892296 3.540652 3.764409 1.348758 22 H 2.872224 3.878809 4.396376 4.797598 2.170487 23 H 3.666243 3.402983 3.669720 4.315294 1.092389 21 22 23 21 C 0.000000 22 H 1.094196 0.000000 23 H 2.164993 2.604933 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 8 0 2.108694 0.445729 0.138215 2 6 0 1.754882 -0.884209 -0.070800 3 6 0 1.046253 1.261054 -0.260840 4 8 0 2.632756 -1.726829 -0.001342 5 8 0 1.106603 2.439940 0.027742 6 6 0 -1.419497 0.801268 -0.795340 7 1 0 -1.768113 1.806370 -1.102146 8 6 0 0.017834 0.430754 -0.998844 9 1 0 0.299944 0.489518 -2.080394 10 6 0 0.299773 -0.993721 -0.465835 11 1 0 0.139997 -1.808719 -1.210753 12 6 0 -0.715666 -1.252308 0.664804 13 1 0 -0.451919 -2.145431 1.276962 14 6 0 -1.556998 1.092054 0.826951 15 1 0 -1.189747 2.094815 1.138417 16 1 0 -2.646275 1.033876 1.074007 17 6 0 -0.808313 -0.004574 1.561993 18 1 0 -1.325781 -0.202760 2.528489 19 1 0 0.240106 0.307949 1.787414 20 6 0 -1.981006 -1.443694 -0.134349 21 6 0 -2.354167 -0.366770 -0.855553 22 1 0 -3.298664 -0.271713 -1.399754 23 1 0 -2.482539 -2.413745 -0.162292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3401623 0.8997730 0.6803186 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.1438157242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.001646 -0.014087 -0.008391 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.123165698278 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9974 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 8 -0.003640725 -0.007204490 0.006344673 2 6 -0.005266753 0.011635538 -0.007556640 3 6 0.006364624 0.002958891 -0.005124589 4 8 -0.001723767 -0.001996621 0.006281365 5 8 0.001730433 -0.008341019 0.005621787 6 6 0.005706732 0.039721847 0.084983209 7 1 0.002276768 -0.009466850 -0.025444501 8 6 0.002325333 -0.006672608 -0.019349153 9 1 0.002534245 -0.001069707 -0.005194222 10 6 -0.004569404 -0.002691792 0.007322142 11 1 -0.002151744 -0.007732212 -0.004746985 12 6 -0.000765725 0.003246162 -0.003753300 13 1 -0.001787007 -0.000171832 -0.001371521 14 6 -0.007535960 -0.004737692 -0.016652408 15 1 0.000445515 -0.005890689 -0.005705084 16 1 0.001999238 -0.001546021 0.000439886 17 6 0.003257882 0.001963721 -0.011282302 18 1 -0.004276064 0.003766347 -0.001388512 19 1 -0.000490502 -0.001092694 0.005672725 20 6 0.007560712 0.001987790 0.004228456 21 6 -0.001218445 -0.007671463 -0.014920197 22 1 -0.001057413 -0.002099898 -0.003103815 23 1 0.000282026 0.003105291 0.004698987 ------------------------------------------------------------------- Cartesian Forces: Max 0.084983209 RMS 0.013095876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024124289 RMS 0.003957298 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.19D-02 DEPred=-4.60D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-01 DXNew= 8.4853D-01 2.0308D+00 Trust test= 9.12D-01 RLast= 6.77D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00539 0.00561 0.00707 0.00753 Eigenvalues --- 0.00964 0.01457 0.01709 0.02221 0.02565 Eigenvalues --- 0.02962 0.03497 0.03729 0.04431 0.04607 Eigenvalues --- 0.05042 0.05149 0.05291 0.05423 0.05838 Eigenvalues --- 0.06073 0.06613 0.07118 0.07434 0.07867 Eigenvalues --- 0.08006 0.08866 0.09108 0.09286 0.11412 Eigenvalues --- 0.12582 0.15603 0.15799 0.15960 0.18762 Eigenvalues --- 0.21662 0.22294 0.23520 0.24618 0.24881 Eigenvalues --- 0.25172 0.25916 0.27305 0.28382 0.28705 Eigenvalues --- 0.29692 0.32048 0.34448 0.36035 0.36834 Eigenvalues --- 0.37115 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38182 0.40819 Eigenvalues --- 0.48340 0.80511 0.85776 RFO step: Lambda=-2.51514417D-02 EMin= 4.58593872D-03 Quartic linear search produced a step of 0.38115. Iteration 1 RMS(Cart)= 0.06004161 RMS(Int)= 0.00484526 Iteration 2 RMS(Cart)= 0.00356610 RMS(Int)= 0.00368906 Iteration 3 RMS(Cart)= 0.00002545 RMS(Int)= 0.00368896 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00368896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63046 0.00904 -0.01131 0.03971 0.02932 2.65978 R2 2.64074 0.00743 -0.00756 0.03313 0.02657 2.66731 R3 2.30322 0.00109 0.00599 0.00375 0.00973 2.31295 R4 2.85679 0.00207 -0.01224 0.01475 0.00201 2.85881 R5 2.29638 0.00860 -0.00017 0.01793 0.01777 2.31415 R6 2.86073 0.00533 -0.01774 0.03218 0.01402 2.87475 R7 2.09231 0.00317 0.00494 0.00311 0.00805 2.10035 R8 2.83119 0.01007 -0.05388 0.07679 0.02353 2.85473 R9 3.12536 -0.02412 -0.01626 -0.11123 -0.12788 2.99748 R10 2.82926 0.00030 -0.02319 0.01634 -0.00533 2.82393 R11 2.11513 0.00503 0.00936 0.00530 0.01466 2.12979 R12 2.92311 0.00488 -0.00943 0.02953 0.01869 2.94180 R13 2.10826 0.00312 0.00804 0.00051 0.00854 2.11680 R14 2.91308 0.00553 -0.02467 0.03262 0.00735 2.92042 R15 2.10598 0.00121 0.00673 -0.00462 0.00211 2.10809 R16 2.90942 -0.00575 -0.00876 -0.01514 -0.02260 2.88683 R17 2.85114 0.00131 0.00248 0.00585 0.00562 2.85676 R18 2.10211 -0.00007 0.00693 -0.00840 -0.00147 2.10065 R19 2.11358 -0.00017 0.00599 -0.00895 -0.00297 2.11061 R20 2.86804 0.00171 -0.02621 0.02053 -0.00362 2.86441 R21 2.10530 0.00219 0.00651 -0.00145 0.00506 2.11036 R22 2.11081 0.00359 0.01162 0.00002 0.01165 2.12245 R23 2.54878 0.00006 0.00503 -0.00396 -0.00027 2.54851 R24 2.06432 0.00020 0.00540 -0.00457 0.00084 2.06515 R25 2.06773 0.00005 0.00572 -0.00538 0.00034 2.06807 A1 1.89792 0.00099 0.01768 -0.00180 0.01530 1.91322 A2 2.05884 -0.00573 -0.00960 -0.01696 -0.02548 2.03336 A3 1.93168 -0.00150 -0.01870 0.00952 -0.01113 1.92055 A4 2.28908 0.00720 0.02780 0.00721 0.03586 2.32494 A5 2.04929 -0.00440 -0.01058 -0.01230 -0.02219 2.02710 A6 1.91315 -0.00151 -0.00372 0.00801 0.00258 1.91574 A7 2.32074 0.00591 0.01435 0.00429 0.01930 2.34004 A8 2.08166 -0.00487 -0.02078 -0.04960 -0.08871 1.99295 A9 1.65693 0.00854 0.04622 0.12869 0.18104 1.83797 A10 2.09498 -0.00074 0.00003 -0.03348 -0.06811 2.02687 A11 1.83018 0.00144 -0.00730 0.04394 0.03768 1.86785 A12 1.98288 -0.00140 -0.01675 -0.01922 -0.04690 1.93598 A13 1.69584 0.00342 0.06052 0.02068 0.08272 1.77855 A14 2.03743 -0.00297 -0.01828 -0.01406 -0.03007 2.00736 A15 1.84528 -0.00005 0.00704 -0.00419 0.00214 1.84742 A16 1.78573 0.00127 -0.00164 0.01238 0.00878 1.79451 A17 1.93914 0.00289 0.00217 0.01894 0.02133 1.96048 A18 1.93456 0.00009 0.01565 -0.00970 0.00462 1.93919 A19 1.91280 -0.00145 -0.00561 -0.00392 -0.00799 1.90481 A20 1.77090 0.00261 0.01734 0.01666 0.03343 1.80433 A21 1.94469 -0.00109 -0.00129 -0.00881 -0.00945 1.93524 A22 2.04264 0.00042 -0.01115 -0.00337 -0.01333 2.02931 A23 2.00044 -0.00123 -0.00849 -0.02284 -0.03020 1.97024 A24 1.86204 -0.00258 -0.00991 0.00516 -0.00678 1.85526 A25 1.84715 0.00163 0.01148 0.01150 0.02314 1.87028 A26 1.96213 -0.00135 -0.00023 -0.00512 -0.00489 1.95724 A27 1.90827 -0.00207 -0.01930 -0.00161 -0.02066 1.88761 A28 1.75710 0.00464 -0.00111 0.04926 0.04671 1.80382 A29 1.92157 0.00212 0.00068 -0.00186 -0.00165 1.91993 A30 1.96901 0.00024 0.00519 -0.00489 0.00065 1.96966 A31 1.94014 -0.00368 0.01462 -0.03310 -0.01885 1.92129 A32 1.98854 -0.00452 -0.00749 -0.04074 -0.04673 1.94181 A33 1.86345 -0.00205 0.00763 -0.02039 -0.01262 1.85083 A34 1.88285 0.00275 -0.01510 0.01146 -0.00590 1.87695 A35 1.88239 0.00126 -0.00088 0.01372 0.01125 1.89364 A36 1.93145 0.00250 0.02091 0.02083 0.04152 1.97297 A37 1.91332 -0.00003 -0.00562 0.01526 0.01060 1.92392 A38 1.91032 0.00095 0.01726 0.00188 0.01906 1.92938 A39 1.97070 -0.00280 -0.00991 -0.02479 -0.03468 1.93602 A40 1.86280 0.00077 -0.00319 0.01160 0.00811 1.87091 A41 1.89607 0.00256 -0.00039 0.02682 0.02687 1.92294 A42 1.93756 -0.00090 -0.00722 -0.00287 -0.01016 1.92740 A43 1.88669 -0.00070 0.00291 -0.01353 -0.01081 1.87588 A44 1.99761 0.00049 -0.00006 0.00008 -0.00451 1.99311 A45 2.10742 -0.00259 -0.00724 -0.00897 -0.01407 2.09335 A46 2.17528 0.00199 0.00650 0.00801 0.01633 2.19160 A47 2.01384 -0.00061 -0.01087 -0.00417 -0.01576 1.99809 A48 2.08415 -0.00051 -0.00377 0.00553 0.00170 2.08585 A49 2.18233 0.00098 0.01358 -0.00146 0.01177 2.19411 D1 2.92343 0.00136 0.00288 0.02172 0.02647 2.94990 D2 -0.13744 0.00130 0.00809 0.02382 0.03237 -0.10507 D3 2.96281 0.00018 0.00088 0.01290 0.01427 2.97708 D4 -0.17892 0.00132 0.00633 0.03117 0.03707 -0.14185 D5 0.37865 -0.00292 -0.01707 -0.06545 -0.08287 0.29578 D6 2.51532 -0.00336 -0.01753 -0.08683 -0.10352 2.41179 D7 -1.63934 -0.00171 -0.01160 -0.08119 -0.09030 -1.72963 D8 -2.66822 -0.00211 -0.00884 -0.06153 -0.07118 -2.73940 D9 -0.53155 -0.00254 -0.00930 -0.08291 -0.09183 -0.62338 D10 1.59699 -0.00090 -0.00337 -0.07727 -0.07860 1.51838 D11 2.51993 -0.00390 -0.01068 -0.08250 -0.09407 2.42586 D12 -1.59721 -0.00217 -0.01464 -0.07061 -0.08495 -1.68216 D13 0.40493 -0.00327 -0.01887 -0.07140 -0.08935 0.31558 D14 -0.62183 -0.00251 -0.00439 -0.06034 -0.06559 -0.68742 D15 1.54421 -0.00079 -0.00835 -0.04844 -0.05647 1.48774 D16 -2.73684 -0.00188 -0.01257 -0.04924 -0.06087 -2.79770 D17 1.07756 0.00829 0.05509 0.11119 0.16103 1.23859 D18 -1.03979 0.00823 0.05775 0.11191 0.16376 -0.87603 D19 3.11211 0.00801 0.05287 0.11055 0.15569 -3.01539 D20 -0.74670 -0.00103 0.01131 -0.05356 -0.04128 -0.78799 D21 -2.86405 -0.00109 0.01397 -0.05285 -0.03855 -2.90261 D22 1.28785 -0.00131 0.00909 -0.05420 -0.04663 1.24122 D23 -2.57722 -0.00520 -0.04904 -0.09300 -0.13698 -2.71420 D24 1.58861 -0.00527 -0.04638 -0.09228 -0.13425 1.45436 D25 -0.54267 -0.00549 -0.05127 -0.09364 -0.14232 -0.68499 D26 -0.74127 0.00187 -0.00370 -0.01865 -0.01956 -0.76083 D27 1.33480 -0.00062 -0.00397 -0.03937 -0.03996 1.29485 D28 -2.89307 -0.00033 -0.01422 -0.02637 -0.03711 -2.93017 D29 1.38889 0.00018 -0.01133 -0.01264 -0.02263 1.36626 D30 -2.81822 -0.00230 -0.01160 -0.03336 -0.04302 -2.86125 D31 -0.76291 -0.00201 -0.02185 -0.02035 -0.04017 -0.80308 D32 -2.85562 0.00032 -0.01032 -0.01367 -0.02797 -2.88359 D33 -0.77954 -0.00217 -0.01059 -0.03438 -0.04837 -0.82791 D34 1.27577 -0.00188 -0.02084 -0.02138 -0.04552 1.23025 D35 -2.83447 -0.00788 -0.04370 -0.12278 -0.16248 -2.99695 D36 0.23008 -0.00964 -0.06851 -0.12422 -0.18806 0.04202 D37 0.82461 0.00706 0.06437 0.08827 0.14830 0.97291 D38 -2.39404 0.00530 0.03956 0.08683 0.12273 -2.27131 D39 -1.08998 0.00409 0.04542 0.03369 0.07964 -1.01034 D40 1.97456 0.00233 0.02061 0.03225 0.05407 2.02863 D41 -0.44703 0.00248 0.01486 0.07701 0.09326 -0.35377 D42 -2.54474 0.00272 0.00925 0.08830 0.09877 -2.44597 D43 1.70013 0.00310 0.00665 0.08360 0.09158 1.79171 D44 -2.63144 0.00520 0.02922 0.09136 0.12135 -2.51010 D45 1.55403 0.00543 0.02362 0.10265 0.12686 1.68089 D46 -0.48429 0.00582 0.02101 0.09795 0.11967 -0.36462 D47 1.50515 0.00247 0.01989 0.07663 0.09673 1.60188 D48 -0.59256 0.00271 0.01429 0.08793 0.10224 -0.49032 D49 -2.63088 0.00309 0.01169 0.08323 0.09505 -2.53583 D50 -0.93846 0.00044 0.00084 -0.01379 -0.01387 -0.95234 D51 1.20127 0.00074 -0.01289 -0.02080 -0.03354 1.16773 D52 -3.03823 -0.00195 -0.00451 -0.03465 -0.04057 -3.07880 D53 -2.90548 -0.00129 -0.00792 -0.03622 -0.04362 -2.94910 D54 -0.76575 -0.00098 -0.02165 -0.04323 -0.06328 -0.82903 D55 1.27794 -0.00368 -0.01326 -0.05709 -0.07031 1.20762 D56 1.23999 0.00063 0.00092 -0.01838 -0.01696 1.22304 D57 -2.90346 0.00094 -0.01281 -0.02540 -0.03662 -2.94008 D58 -0.85978 -0.00176 -0.00442 -0.03925 -0.04365 -0.90343 D59 1.27219 0.00092 0.00705 -0.00301 0.00279 1.27497 D60 -2.89658 0.00298 0.01236 0.01596 0.02683 -2.86975 D61 -0.82600 0.00102 0.00798 -0.00738 -0.00063 -0.82663 D62 -2.84723 -0.00077 -0.00649 -0.01179 -0.01802 -2.86525 D63 -0.73281 0.00130 -0.00118 0.00717 0.00602 -0.72679 D64 1.33777 -0.00067 -0.00556 -0.01616 -0.02144 1.31633 D65 -0.65227 -0.00157 0.01072 -0.04366 -0.03184 -0.68411 D66 1.46215 0.00049 0.01603 -0.02470 -0.00780 1.45435 D67 -2.75046 -0.00147 0.01165 -0.04804 -0.03525 -2.78571 D68 -1.08134 0.00233 0.02170 0.03766 0.06058 -1.02076 D69 1.98245 0.00098 0.00790 0.02630 0.03567 2.01812 D70 3.10700 0.00105 0.02025 0.01665 0.03732 -3.13886 D71 -0.11239 -0.00029 0.00645 0.00529 0.01241 -0.09998 D72 0.93867 0.00091 0.00503 0.04837 0.05329 0.99196 D73 -2.28072 -0.00043 -0.00877 0.03700 0.02838 -2.25234 D74 -0.41459 0.00102 0.01365 0.02818 0.04236 -0.37223 D75 -2.57358 0.00222 0.01522 0.04027 0.05527 -2.51831 D76 1.63728 0.00202 0.01624 0.04186 0.05798 1.69527 D77 -2.60075 0.00315 0.01916 0.05771 0.07816 -2.52259 D78 1.52344 0.00435 0.02073 0.06980 0.09108 1.61452 D79 -0.54888 0.00415 0.02174 0.07139 0.09379 -0.45509 D80 1.60832 0.00009 0.01098 0.01842 0.02969 1.63800 D81 -0.55068 0.00128 0.01256 0.03051 0.04260 -0.50808 D82 -2.62300 0.00108 0.01357 0.03210 0.04531 -2.57769 D83 0.05170 -0.00698 -0.05063 -0.06804 -0.11826 -0.06657 D84 -3.00791 -0.00503 -0.02409 -0.06685 -0.09022 -3.09813 D85 -3.00862 -0.00534 -0.03583 -0.05528 -0.09009 -3.09871 D86 0.21496 -0.00339 -0.00929 -0.05409 -0.06205 0.15291 Item Value Threshold Converged? Maximum Force 0.024124 0.000450 NO RMS Force 0.003957 0.000300 NO Maximum Displacement 0.326088 0.001800 NO RMS Displacement 0.059802 0.001200 NO Predicted change in Energy=-2.224701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.754563 -1.613308 1.162339 2 6 0 3.045315 -0.662365 0.404896 3 6 0 5.139510 -1.462536 0.935478 4 8 0 1.831824 -0.809176 0.341925 5 8 0 5.879576 -2.107641 1.667445 6 6 0 6.513256 0.495148 0.029954 7 1 0 7.520311 0.028741 -0.030423 8 6 0 5.370778 -0.467927 -0.192120 9 1 0 5.506956 -1.086033 -1.124652 10 6 0 4.010595 0.284925 -0.272959 11 1 0 3.690849 0.495002 -1.325761 12 6 0 4.228593 1.649827 0.418306 13 1 0 3.268817 2.191289 0.591837 14 6 0 6.387664 1.029235 1.518244 15 1 0 6.766287 0.281211 2.248169 16 1 0 7.033622 1.938578 1.575428 17 6 0 4.936585 1.401656 1.749041 18 1 0 4.869743 2.299395 2.409898 19 1 0 4.393582 0.563383 2.262773 20 6 0 5.150623 2.379158 -0.532101 21 6 0 6.318665 1.746151 -0.763915 22 1 0 7.136054 2.121689 -1.387220 23 1 0 4.806757 3.284446 -1.038551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.407496 0.000000 3 C 1.411480 2.303789 0.000000 4 O 2.239784 1.223960 3.423444 0.000000 5 O 2.239459 3.422848 1.224595 4.452786 0.000000 6 C 3.652160 3.675192 2.557280 4.869743 3.139655 7 H 4.277834 4.548925 2.970704 5.761912 3.184163 8 C 2.399710 2.408737 1.521252 3.595254 2.530912 9 H 2.929033 2.928940 2.126243 3.966623 2.996387 10 C 2.393517 1.512816 2.405907 2.514395 3.603141 11 H 3.261851 2.179768 3.323218 2.817451 4.530293 12 C 3.380287 2.597414 3.283907 3.434681 4.290065 13 H 3.877677 2.868491 4.119226 3.336195 5.143325 14 C 3.747390 3.907986 2.847180 5.051650 3.181259 15 H 3.720042 4.258359 2.722171 5.401077 2.613448 16 H 4.851677 4.903228 3.945222 6.010856 4.208584 17 C 3.291110 3.105448 2.984403 4.062917 3.634702 18 H 4.255499 4.015046 4.049545 4.813385 4.581808 19 H 2.521365 2.602304 2.534259 3.483702 3.113995 20 C 4.556303 3.815907 4.112484 4.684423 5.049826 21 C 4.644463 4.228698 3.817593 5.280560 4.577775 22 H 5.646674 5.262773 4.714635 6.301965 5.366278 23 H 5.471656 4.556702 5.151830 5.245348 6.127638 6 7 8 9 10 6 C 0.000000 7 H 1.111458 0.000000 8 C 1.510657 2.212084 0.000000 9 H 2.201338 2.548265 1.127039 0.000000 10 C 2.529676 3.527401 1.556734 2.200910 0.000000 11 H 3.131126 4.069408 2.243778 2.416271 1.120161 12 C 2.589168 3.696578 2.482356 3.391146 1.545422 13 H 3.703916 4.810304 3.479118 4.323938 2.220885 14 C 1.586200 2.163850 2.490160 3.497843 3.068039 15 H 2.242827 2.413353 2.909237 3.851129 3.734961 16 H 2.177788 2.542262 3.417680 4.332368 3.910216 17 C 2.502581 3.424475 2.729830 3.843440 2.488579 18 H 3.408897 4.258702 3.831397 4.935606 3.463227 19 H 3.079474 3.914208 2.836373 3.928718 2.579564 20 C 2.392106 3.375139 2.875752 3.533502 2.398464 21 C 1.494357 2.220689 2.475395 2.968210 2.775501 22 H 2.245416 2.523684 3.354187 3.607267 3.792594 23 H 3.440062 4.356525 3.887784 4.427051 3.196424 11 12 13 14 15 11 H 0.000000 12 C 2.159759 0.000000 13 H 2.594741 1.115555 0.000000 14 C 3.955576 2.501317 3.454824 0.000000 15 H 4.719851 3.414879 4.315568 1.111614 0.000000 16 H 4.655635 3.048032 3.899368 1.116886 1.808567 17 C 3.439227 1.527644 2.178093 1.515783 2.202802 18 H 4.312861 2.190764 2.424871 2.170815 2.774185 19 H 3.657333 2.147007 2.589826 2.178924 2.389470 20 C 2.512146 1.511733 2.199937 2.748905 3.839486 21 C 2.964197 2.403191 3.367162 2.393110 3.379210 22 H 3.810423 3.454838 4.344770 3.193001 4.091471 23 H 3.018068 2.264660 2.493675 3.757984 4.864330 16 17 18 19 20 16 H 0.000000 17 C 2.171634 0.000000 18 H 2.347105 1.116752 0.000000 19 H 3.055064 1.123154 1.806132 0.000000 20 C 2.860328 2.490970 2.956453 3.417817 0.000000 21 C 2.453714 2.888558 3.532498 3.776999 1.348613 22 H 2.970067 3.897722 4.425590 4.824097 2.177029 23 H 3.688248 3.366366 3.586933 4.298096 1.092832 21 22 23 21 C 0.000000 22 H 1.094377 0.000000 23 H 2.174314 2.626632 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 8 0 2.120117 0.386923 0.130977 2 6 0 1.714508 -0.941908 -0.094260 3 6 0 1.091953 1.269675 -0.263873 4 8 0 2.579788 -1.801659 0.006727 5 8 0 1.242658 2.445462 0.043446 6 6 0 -1.414478 0.911808 -0.623615 7 1 0 -1.708521 1.906223 -1.023635 8 6 0 -0.006098 0.494544 -0.976379 9 1 0 0.208280 0.599276 -2.077873 10 6 0 0.269290 -0.974257 -0.540252 11 1 0 0.124590 -1.710161 -1.372279 12 6 0 -0.775451 -1.306375 0.549033 13 1 0 -0.547719 -2.265298 1.071591 14 6 0 -1.472945 1.061268 0.954445 15 1 0 -1.016840 2.019350 1.285705 16 1 0 -2.556888 1.073153 1.223444 17 6 0 -0.797371 -0.156014 1.553963 18 1 0 -1.315097 -0.459069 2.495904 19 1 0 0.269814 0.076815 1.815464 20 6 0 -2.077445 -1.350503 -0.217910 21 6 0 -2.377866 -0.205114 -0.863348 22 1 0 -3.288355 -0.017100 -1.440689 23 1 0 -2.634345 -2.287736 -0.293658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3259928 0.8942962 0.6723493 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.9126947790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.027202 -0.003943 0.017749 Ang= -3.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.144863713014 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9969 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 8 0.003922594 0.003464721 -0.003668280 2 6 0.001617535 -0.003818231 -0.001096035 3 6 -0.002524444 0.000310701 0.005941614 4 8 0.012688207 0.002651797 0.005013842 5 8 -0.010201531 0.004261058 -0.010043948 6 6 0.004023969 0.012221222 0.040299108 7 1 0.000627537 -0.003284450 -0.009940179 8 6 -0.008505080 -0.014955031 -0.008661314 9 1 0.003251746 0.003530736 0.000221843 10 6 0.001154337 0.001831012 0.003048158 11 1 -0.001211840 -0.005337673 -0.000439547 12 6 -0.001375854 0.002048235 -0.007183311 13 1 -0.001546241 -0.000251663 -0.002339978 14 6 0.000773533 -0.003766041 -0.018075113 15 1 -0.001909338 -0.003244811 0.000319995 16 1 0.002111405 0.001150633 0.004228009 17 6 -0.000245396 0.000938050 0.005850112 18 1 -0.000499761 0.001914476 -0.000514435 19 1 0.001110559 0.000453823 0.003457394 20 6 -0.000374068 -0.005601118 -0.002202907 21 6 -0.002302426 0.004771750 -0.005591238 22 1 -0.001451153 -0.001178823 -0.001843724 23 1 0.000865711 0.001889627 0.003219935 ------------------------------------------------------------------- Cartesian Forces: Max 0.040299108 RMS 0.007091667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014413312 RMS 0.002860136 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.17D-02 DEPred=-2.22D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 1.4270D+00 2.4021D+00 Trust test= 9.75D-01 RLast= 8.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00540 0.00556 0.00714 0.00740 Eigenvalues --- 0.00979 0.01482 0.01761 0.02186 0.02662 Eigenvalues --- 0.03031 0.03452 0.03713 0.04504 0.04633 Eigenvalues --- 0.05018 0.05162 0.05223 0.05308 0.05395 Eigenvalues --- 0.05843 0.06681 0.07197 0.07524 0.07800 Eigenvalues --- 0.08130 0.08876 0.09076 0.09352 0.10870 Eigenvalues --- 0.12435 0.15493 0.15702 0.15931 0.18971 Eigenvalues --- 0.21417 0.22254 0.23646 0.24542 0.25000 Eigenvalues --- 0.25087 0.25970 0.27189 0.28511 0.28817 Eigenvalues --- 0.29851 0.32075 0.35057 0.36076 0.36931 Eigenvalues --- 0.37133 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.39022 0.42142 Eigenvalues --- 0.48254 0.80808 0.89702 RFO step: Lambda=-9.85562487D-03 EMin= 4.54502943D-03 Quartic linear search produced a step of 0.50873. Iteration 1 RMS(Cart)= 0.06788796 RMS(Int)= 0.00425687 Iteration 2 RMS(Cart)= 0.00353294 RMS(Int)= 0.00295143 Iteration 3 RMS(Cart)= 0.00001264 RMS(Int)= 0.00295141 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00295141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 -0.00817 0.01492 -0.03536 -0.01948 2.64030 R2 2.66731 -0.01059 0.01352 -0.04184 -0.02732 2.63999 R3 2.31295 -0.01316 0.00495 -0.01545 -0.01049 2.30246 R4 2.85881 -0.00624 0.00102 -0.02959 -0.02889 2.82992 R5 2.31415 -0.01441 0.00904 -0.02175 -0.01271 2.30144 R6 2.87475 -0.00523 0.00713 -0.02847 -0.02159 2.85316 R7 2.10035 0.00249 0.00409 0.00360 0.00769 2.10804 R8 2.85473 0.00725 0.01197 0.02038 0.03269 2.88742 R9 2.99748 -0.01073 -0.06506 -0.04670 -0.11244 2.88504 R10 2.82393 0.00578 -0.00271 0.03372 0.03272 2.85665 R11 2.12979 -0.00173 0.00746 -0.01311 -0.00565 2.12415 R12 2.94180 -0.00481 0.00951 -0.02275 -0.01578 2.92602 R13 2.11680 -0.00024 0.00435 -0.00632 -0.00197 2.11482 R14 2.92042 0.00012 0.00374 -0.01436 -0.01149 2.90893 R15 2.10809 0.00084 0.00108 -0.00129 -0.00022 2.10788 R16 2.88683 0.00557 -0.01150 0.02213 0.01190 2.89873 R17 2.85676 -0.00236 0.00286 -0.01489 -0.01371 2.84305 R18 2.10065 0.00174 -0.00075 0.00250 0.00176 2.10240 R19 2.11061 0.00237 -0.00151 0.00450 0.00299 2.11360 R20 2.86441 0.00246 -0.00184 0.00842 0.00773 2.87214 R21 2.11036 0.00126 0.00257 -0.00055 0.00203 2.11238 R22 2.12245 0.00071 0.00592 -0.00310 0.00282 2.12527 R23 2.54851 -0.00243 -0.00014 -0.00614 -0.00614 2.54237 R24 2.06515 -0.00020 0.00043 -0.00189 -0.00147 2.06369 R25 2.06807 -0.00044 0.00017 -0.00277 -0.00260 2.06547 A1 1.91322 -0.00170 0.00779 -0.01757 -0.01012 1.90310 A2 2.03336 -0.00399 -0.01296 -0.01008 -0.02346 2.00990 A3 1.92055 0.00339 -0.00566 0.02337 0.01498 1.93553 A4 2.32494 0.00068 0.01824 -0.00506 0.01277 2.33771 A5 2.02710 -0.00323 -0.01129 -0.01061 -0.02155 2.00555 A6 1.91574 0.00215 0.00132 0.01884 0.01853 1.93427 A7 2.34004 0.00109 0.00982 -0.00694 0.00322 2.34326 A8 1.99295 -0.00195 -0.04513 -0.02321 -0.08450 1.90845 A9 1.83797 0.00246 0.09210 0.03087 0.12966 1.96762 A10 2.02687 -0.00006 -0.03465 -0.00428 -0.06409 1.96278 A11 1.86785 0.00262 0.01917 0.01054 0.03074 1.89860 A12 1.93598 -0.00362 -0.02386 -0.01955 -0.05074 1.88524 A13 1.77855 0.00187 0.04208 0.01659 0.05931 1.83786 A14 2.00736 0.00011 -0.01530 -0.01640 -0.02993 1.97743 A15 1.84742 0.00057 0.00109 0.02459 0.02553 1.87295 A16 1.79451 -0.00069 0.00447 -0.00204 0.00024 1.79474 A17 1.96048 0.00047 0.01085 -0.01069 0.00038 1.96085 A18 1.93919 -0.00128 0.00235 -0.00799 -0.00701 1.93217 A19 1.90481 0.00086 -0.00407 0.01595 0.01294 1.91774 A20 1.80433 -0.00276 0.01701 -0.01009 0.00671 1.81103 A21 1.93524 0.00079 -0.00481 -0.00652 -0.01135 1.92389 A22 2.02931 0.00023 -0.00678 -0.01763 -0.02284 2.00647 A23 1.97024 0.00000 -0.01536 -0.00301 -0.01775 1.95249 A24 1.85526 0.00217 -0.00345 0.02291 0.01715 1.87241 A25 1.87028 -0.00040 0.01177 0.01434 0.02652 1.89680 A26 1.95724 -0.00019 -0.00249 -0.00956 -0.01161 1.94563 A27 1.88761 -0.00014 -0.01051 0.00051 -0.00949 1.87812 A28 1.80382 -0.00043 0.02376 -0.01039 0.01177 1.81558 A29 1.91993 0.00077 -0.00084 0.01299 0.01192 1.93185 A30 1.96966 -0.00036 0.00033 -0.00678 -0.00572 1.96394 A31 1.92129 0.00028 -0.00959 0.01233 0.00259 1.92387 A32 1.94181 -0.00066 -0.02377 0.00061 -0.02184 1.91997 A33 1.85083 0.00072 -0.00642 0.03044 0.02451 1.87534 A34 1.87695 0.00214 -0.00300 0.01461 0.00862 1.88556 A35 1.89364 0.00022 0.00572 -0.00577 -0.00097 1.89267 A36 1.97297 -0.00168 0.02112 -0.03225 -0.01104 1.96193 A37 1.92392 -0.00061 0.00539 -0.00357 0.00263 1.92655 A38 1.92938 -0.00260 0.00970 -0.00509 0.00430 1.93368 A39 1.93602 0.00053 -0.01764 0.00798 -0.00957 1.92644 A40 1.87091 0.00195 0.00413 0.01023 0.01420 1.88511 A41 1.92294 0.00198 0.01367 0.00581 0.01996 1.94291 A42 1.92740 -0.00099 -0.00517 -0.01840 -0.02372 1.90368 A43 1.87588 -0.00085 -0.00550 -0.00058 -0.00604 1.86984 A44 1.99311 0.00100 -0.00229 0.00083 -0.00417 1.98894 A45 2.09335 -0.00137 -0.00716 -0.00021 -0.00666 2.08668 A46 2.19160 0.00042 0.00831 0.00552 0.01454 2.20614 A47 1.99809 -0.00101 -0.00802 -0.00084 -0.00839 1.98970 A48 2.08585 0.00068 0.00086 0.00671 0.00702 2.09287 A49 2.19411 0.00036 0.00599 -0.00115 0.00416 2.19827 D1 2.94990 0.00089 0.01347 0.09207 0.10520 3.05510 D2 -0.10507 0.00009 0.01647 0.01037 0.02774 -0.07733 D3 2.97708 0.00049 0.00726 0.05492 0.06164 3.03873 D4 -0.14185 0.00007 0.01886 0.00684 0.02551 -0.11634 D5 0.29578 -0.00068 -0.04216 -0.02493 -0.06782 0.22795 D6 2.41179 -0.00191 -0.05266 -0.03778 -0.09060 2.32120 D7 -1.72963 -0.00162 -0.04594 -0.03735 -0.08153 -1.81116 D8 -2.73940 -0.00138 -0.03621 -0.12541 -0.16273 -2.90212 D9 -0.62338 -0.00261 -0.04672 -0.13825 -0.18550 -0.80888 D10 1.51838 -0.00232 -0.03999 -0.13782 -0.17644 1.34194 D11 2.42586 -0.00239 -0.04786 -0.04156 -0.09062 2.33525 D12 -1.68216 -0.00127 -0.04322 -0.04753 -0.09106 -1.77322 D13 0.31558 -0.00040 -0.04545 -0.02141 -0.06654 0.24903 D14 -0.68742 -0.00284 -0.03337 -0.10169 -0.13600 -0.82341 D15 1.48774 -0.00172 -0.02873 -0.10765 -0.13644 1.35130 D16 -2.79770 -0.00084 -0.03096 -0.08154 -0.11192 -2.90963 D17 1.23859 0.00446 0.08192 0.03080 0.10805 1.34664 D18 -0.87603 0.00324 0.08331 0.01881 0.09639 -0.77964 D19 -3.01539 0.00273 0.07920 0.01166 0.08448 -2.93091 D20 -0.78799 0.00083 -0.02100 -0.00104 -0.02100 -0.80899 D21 -2.90261 -0.00040 -0.01961 -0.01304 -0.03266 -2.93527 D22 1.24122 -0.00091 -0.02372 -0.02019 -0.04458 1.19664 D23 -2.71420 -0.00103 -0.06968 -0.01676 -0.08116 -2.79536 D24 1.45436 -0.00226 -0.06830 -0.02876 -0.09282 1.36154 D25 -0.68499 -0.00277 -0.07240 -0.03590 -0.10474 -0.78973 D26 -0.76083 -0.00046 -0.00995 -0.05402 -0.06263 -0.82346 D27 1.29485 -0.00012 -0.02033 -0.04260 -0.06123 1.23361 D28 -2.93017 0.00060 -0.01888 -0.02401 -0.04075 -2.97092 D29 1.36626 -0.00008 -0.01151 -0.05927 -0.06985 1.29641 D30 -2.86125 0.00026 -0.02189 -0.04786 -0.06845 -2.92970 D31 -0.80308 0.00098 -0.02044 -0.02926 -0.04797 -0.85105 D32 -2.88359 -0.00226 -0.01423 -0.06957 -0.08597 -2.96956 D33 -0.82791 -0.00192 -0.02461 -0.05816 -0.08457 -0.91249 D34 1.23025 -0.00120 -0.02316 -0.03956 -0.06409 1.16617 D35 -2.99695 -0.00399 -0.08266 -0.06831 -0.14442 -3.14137 D36 0.04202 -0.00361 -0.09567 -0.02145 -0.11104 -0.06902 D37 0.97291 0.00263 0.07545 -0.01002 0.06130 1.03421 D38 -2.27131 0.00301 0.06243 0.03684 0.09468 -2.17663 D39 -1.01034 0.00012 0.04052 -0.02274 0.01816 -0.99218 D40 2.02863 0.00050 0.02750 0.02412 0.05155 2.08017 D41 -0.35377 0.00160 0.04744 0.03258 0.08005 -0.27372 D42 -2.44597 0.00237 0.05025 0.04827 0.09856 -2.34741 D43 1.79171 0.00151 0.04659 0.01817 0.06544 1.85715 D44 -2.51010 0.00258 0.06173 0.05766 0.11902 -2.39108 D45 1.68089 0.00335 0.06454 0.07335 0.13753 1.81842 D46 -0.36462 0.00249 0.06088 0.04325 0.10441 -0.26021 D47 1.60188 0.00226 0.04921 0.06549 0.11424 1.71612 D48 -0.49032 0.00302 0.05201 0.08118 0.13275 -0.35757 D49 -2.53583 0.00216 0.04835 0.05108 0.09964 -2.43619 D50 -0.95234 -0.00188 -0.00706 -0.03208 -0.04033 -0.99266 D51 1.16773 -0.00112 -0.01706 -0.02152 -0.03906 1.12867 D52 -3.07880 -0.00108 -0.02064 -0.01233 -0.03456 -3.11336 D53 -2.94910 -0.00004 -0.02219 -0.02540 -0.04745 -2.99655 D54 -0.82903 0.00071 -0.03219 -0.01484 -0.04619 -0.87522 D55 1.20762 0.00076 -0.03577 -0.00565 -0.04169 1.16594 D56 1.22304 -0.00099 -0.00863 -0.04169 -0.05050 1.17254 D57 -2.94008 -0.00023 -0.01863 -0.03113 -0.04924 -2.98932 D58 -0.90343 -0.00018 -0.02221 -0.02194 -0.04473 -0.94816 D59 1.27497 -0.00172 0.00142 -0.03987 -0.03969 1.23528 D60 -2.86975 -0.00063 0.01365 -0.03051 -0.01790 -2.88765 D61 -0.82663 -0.00021 -0.00032 -0.02087 -0.02210 -0.84873 D62 -2.86525 -0.00155 -0.00917 -0.04322 -0.05275 -2.91800 D63 -0.72679 -0.00046 0.00306 -0.03386 -0.03096 -0.75775 D64 1.31633 -0.00005 -0.01091 -0.02421 -0.03516 1.28117 D65 -0.68411 -0.00127 -0.01620 -0.03412 -0.04980 -0.73390 D66 1.45435 -0.00019 -0.00397 -0.02476 -0.02800 1.42635 D67 -2.78571 0.00023 -0.01793 -0.01512 -0.03220 -2.81791 D68 -1.02076 -0.00007 0.03082 -0.03146 -0.00057 -1.02133 D69 2.01812 0.00053 0.01815 0.03010 0.04854 2.06666 D70 -3.13886 0.00062 0.01899 -0.00964 0.00907 -3.12979 D71 -0.09998 0.00122 0.00631 0.05192 0.05818 -0.04180 D72 0.99196 -0.00033 0.02711 -0.03086 -0.00425 0.98771 D73 -2.25234 0.00026 0.01444 0.03070 0.04485 -2.20749 D74 -0.37223 0.00069 0.02155 0.04872 0.07078 -0.30145 D75 -2.51831 0.00044 0.02812 0.03810 0.06608 -2.45223 D76 1.69527 0.00086 0.02950 0.04663 0.07610 1.77137 D77 -2.52259 0.00110 0.03976 0.05866 0.09943 -2.42315 D78 1.61452 0.00084 0.04633 0.04804 0.09473 1.70925 D79 -0.45509 0.00127 0.04771 0.05657 0.10475 -0.35034 D80 1.63800 0.00242 0.01510 0.09111 0.10641 1.74441 D81 -0.50808 0.00217 0.02167 0.08048 0.10171 -0.40637 D82 -2.57769 0.00259 0.02305 0.08902 0.11173 -2.46596 D83 -0.06657 -0.00151 -0.06016 0.04143 -0.01840 -0.08497 D84 -3.09813 -0.00193 -0.04590 -0.00935 -0.05428 3.13078 D85 -3.09871 -0.00202 -0.04583 -0.02375 -0.06991 3.11457 D86 0.15291 -0.00244 -0.03157 -0.07453 -0.10578 0.04712 Item Value Threshold Converged? Maximum Force 0.014413 0.000450 NO RMS Force 0.002860 0.000300 NO Maximum Displacement 0.415765 0.001800 NO RMS Displacement 0.067657 0.001200 NO Predicted change in Energy=-9.979549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.810023 -1.619373 1.164888 2 6 0 3.097427 -0.643422 0.463559 3 6 0 5.170167 -1.487254 0.874665 4 8 0 1.885187 -0.716301 0.561938 5 8 0 5.904938 -2.215144 1.517696 6 6 0 6.516589 0.523917 0.112130 7 1 0 7.500322 0.028017 -0.063234 8 6 0 5.390543 -0.458070 -0.207826 9 1 0 5.569114 -1.015147 -1.167652 10 6 0 4.027260 0.273468 -0.269463 11 1 0 3.678425 0.416948 -1.323099 12 6 0 4.220665 1.656353 0.378451 13 1 0 3.247901 2.186924 0.506634 14 6 0 6.349661 1.011982 1.549049 15 1 0 6.648801 0.210587 2.260411 16 1 0 7.036261 1.883732 1.689048 17 6 0 4.903732 1.441753 1.735044 18 1 0 4.831713 2.367226 2.357816 19 1 0 4.346669 0.631185 2.280471 20 6 0 5.148730 2.373785 -0.563591 21 6 0 6.326339 1.750636 -0.750494 22 1 0 7.137409 2.092343 -1.398612 23 1 0 4.812646 3.286701 -1.059796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397188 0.000000 3 C 1.397024 2.275370 0.000000 4 O 2.209995 1.218407 3.388696 0.000000 5 O 2.206374 3.385799 1.217868 4.395270 0.000000 6 C 3.609362 3.629993 2.537542 4.815636 3.138820 7 H 4.223799 4.484843 2.933483 5.698647 3.174328 8 C 2.393953 2.396558 1.509825 3.598158 2.515818 9 H 2.983326 2.984671 2.133800 4.080699 2.960383 10 C 2.384827 1.497530 2.390691 2.501869 3.593438 11 H 3.217763 2.157334 3.268248 2.837838 4.467146 12 C 3.393743 2.560835 3.321152 3.334308 4.373003 13 H 3.903482 2.834670 4.162948 3.207610 5.240258 14 C 3.677141 3.807319 2.844675 4.888034 3.257776 15 H 3.550716 4.070659 2.643731 5.141590 2.643696 16 H 4.791148 4.837639 3.938156 5.879125 4.255590 17 C 3.300268 3.037658 3.064363 3.891656 3.797704 18 H 4.284845 3.957267 4.143827 4.627670 4.780767 19 H 2.568565 2.546841 2.672494 3.290588 3.333410 20 C 4.552481 3.790306 4.120274 4.633159 5.095280 21 C 4.621417 4.198965 3.802868 5.247103 4.587993 22 H 5.605342 5.222407 4.674541 6.270412 5.345866 23 H 5.479419 4.550654 5.163390 5.217668 6.173076 6 7 8 9 10 6 C 0.000000 7 H 1.115527 0.000000 8 C 1.527956 2.169874 0.000000 9 H 2.214559 2.457132 1.124050 0.000000 10 C 2.530829 3.487826 1.548381 2.201042 0.000000 11 H 3.182216 4.042947 2.222800 2.376923 1.119117 12 C 2.573831 3.688186 2.486588 3.368333 1.539341 13 H 3.688570 4.802990 3.478126 4.294708 2.207043 14 C 1.526699 2.211710 2.483459 3.478358 3.040712 15 H 2.175032 2.481479 2.850001 3.797336 3.643719 16 H 2.146118 2.594132 3.433738 4.326287 3.934819 17 C 2.465275 3.460452 2.760626 3.860665 2.480149 18 H 3.358526 4.295911 3.857085 4.940965 3.454498 19 H 3.069489 3.975209 2.909944 4.011775 2.594638 20 C 2.397842 3.359013 2.864340 3.467920 2.399070 21 C 1.511672 2.194989 2.459387 2.897752 2.774740 22 H 2.264446 2.485233 3.312720 3.488465 3.775753 23 H 3.451058 4.340018 3.883700 4.369184 3.212636 11 12 13 14 15 11 H 0.000000 12 C 2.173804 0.000000 13 H 2.581877 1.115439 0.000000 14 C 3.967216 2.513591 3.476785 0.000000 15 H 4.659106 3.395271 4.306712 1.112544 0.000000 16 H 4.743369 3.113993 3.980164 1.118467 1.809971 17 C 3.450194 1.533942 2.192270 1.519871 2.199329 18 H 4.322360 2.190115 2.442917 2.189739 2.821771 19 H 3.671262 2.164377 2.602713 2.166093 2.340324 20 C 2.562783 1.504479 2.189395 2.785677 3.860651 21 C 3.019611 2.391082 3.353729 2.415379 3.397246 22 H 3.844115 3.443172 4.332110 3.236732 4.143451 23 H 3.096977 2.253226 2.472173 3.787193 4.884436 16 17 18 19 20 16 H 0.000000 17 C 2.178335 0.000000 18 H 2.353944 1.117825 0.000000 19 H 3.025320 1.124646 1.804186 0.000000 20 C 2.979481 2.492475 2.938565 3.430546 0.000000 21 C 2.544223 2.880472 3.503667 3.789329 1.345366 22 H 3.096351 3.902868 4.416168 4.843434 2.175158 23 H 3.803804 3.350113 3.539190 4.292584 1.092056 21 22 23 21 C 0.000000 22 H 1.093002 0.000000 23 H 2.178630 2.635490 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 8 0 2.119954 0.290095 0.116869 2 6 0 1.629170 -0.991450 -0.145636 3 6 0 1.156573 1.231699 -0.253206 4 8 0 2.419159 -1.898487 0.048572 5 8 0 1.428255 2.383603 0.034035 6 6 0 -1.366148 1.037045 -0.445848 7 1 0 -1.593456 2.040886 -0.876003 8 6 0 -0.003936 0.565797 -0.952753 9 1 0 0.125493 0.740394 -2.055592 10 6 0 0.212652 -0.932556 -0.627928 11 1 0 0.084899 -1.578049 -1.533158 12 6 0 -0.846080 -1.331888 0.415715 13 1 0 -0.662192 -2.358261 0.811882 14 6 0 -1.348580 1.039476 1.080748 15 1 0 -0.749126 1.899556 1.453133 16 1 0 -2.404063 1.167058 1.428093 17 6 0 -0.795734 -0.297271 1.547091 18 1 0 -1.346268 -0.674168 2.443971 19 1 0 0.279333 -0.164942 1.849665 20 6 0 -2.149448 -1.226196 -0.328271 21 6 0 -2.393667 -0.002552 -0.831326 22 1 0 -3.273096 0.289088 -1.411157 23 1 0 -2.769292 -2.115864 -0.458162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3264954 0.9060055 0.6796824 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 477.0587374247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 -0.028032 -0.004338 0.027438 Ang= -4.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.153089352271 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9968 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 8 -0.001515409 -0.001674377 0.000555307 2 6 -0.005555680 -0.000629433 0.006711149 3 6 0.001019579 -0.004846701 0.000364552 4 8 -0.004634703 0.001571327 -0.000434414 5 8 0.005516630 -0.003817132 0.001440460 6 6 0.001590427 0.001224169 -0.012642172 7 1 0.002469729 0.000830935 0.001504593 8 6 -0.001272778 -0.005244721 -0.003789709 9 1 0.003299096 0.002878372 0.000461870 10 6 0.002185582 0.004599450 -0.007022883 11 1 -0.001387665 -0.001805508 -0.001314318 12 6 -0.002152639 0.001035205 -0.000014655 13 1 -0.001527827 0.000079767 -0.000392523 14 6 0.001998440 0.003819516 -0.001219948 15 1 -0.001108231 -0.002370565 0.003928822 16 1 0.001288195 0.001063751 0.003863812 17 6 -0.003751951 0.001739996 0.005930245 18 1 0.001344897 0.000925812 -0.001351221 19 1 -0.000327628 0.001487558 0.001432288 20 6 0.001757446 -0.001596644 -0.000234395 21 6 0.000386577 0.000634985 0.002167010 22 1 -0.000158733 -0.000983535 -0.000306313 23 1 0.000536645 0.001077770 0.000362445 ------------------------------------------------------------------- Cartesian Forces: Max 0.012642172 RMS 0.003042100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009532004 RMS 0.001999630 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.23D-03 DEPred=-9.98D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-01 DXNew= 2.4000D+00 2.4150D+00 Trust test= 8.24D-01 RLast= 8.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00473 0.00572 0.00688 0.00713 Eigenvalues --- 0.00974 0.01456 0.01794 0.02176 0.02782 Eigenvalues --- 0.03092 0.03521 0.04050 0.04387 0.04583 Eigenvalues --- 0.04863 0.05121 0.05201 0.05239 0.05441 Eigenvalues --- 0.05835 0.06614 0.07348 0.07671 0.07733 Eigenvalues --- 0.08181 0.08898 0.08976 0.09496 0.10625 Eigenvalues --- 0.12312 0.15644 0.15831 0.15985 0.19093 Eigenvalues --- 0.21933 0.22533 0.24328 0.24777 0.25123 Eigenvalues --- 0.25405 0.26490 0.27090 0.28795 0.28897 Eigenvalues --- 0.30466 0.32247 0.34776 0.36073 0.36957 Eigenvalues --- 0.37200 0.37209 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37488 0.38262 0.45082 Eigenvalues --- 0.48251 0.80896 0.91524 RFO step: Lambda=-5.79558391D-03 EMin= 4.36627050D-03 Quartic linear search produced a step of 0.05709. Iteration 1 RMS(Cart)= 0.07085569 RMS(Int)= 0.00216131 Iteration 2 RMS(Cart)= 0.00284786 RMS(Int)= 0.00061559 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00061558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64030 0.00558 -0.00111 0.01291 0.01286 2.65316 R2 2.63999 0.00643 -0.00156 0.01226 0.01192 2.65192 R3 2.30246 0.00448 -0.00060 0.00849 0.00790 2.31035 R4 2.82992 0.00819 -0.00165 0.02048 0.01834 2.84827 R5 2.30144 0.00637 -0.00073 0.00757 0.00684 2.30828 R6 2.85316 0.00597 -0.00123 0.00674 0.00530 2.85846 R7 2.10804 0.00157 0.00044 -0.00018 0.00026 2.10830 R8 2.88742 0.00579 0.00187 0.01152 0.01337 2.90079 R9 2.88504 0.00953 -0.00642 0.02876 0.02218 2.90723 R10 2.85665 -0.00220 0.00187 -0.00055 0.00176 2.85840 R11 2.12415 -0.00130 -0.00032 -0.01125 -0.01157 2.11257 R12 2.92602 0.00580 -0.00090 0.01139 0.00847 2.93448 R13 2.11482 0.00144 -0.00011 -0.00257 -0.00268 2.11215 R14 2.90893 0.00434 -0.00066 0.00144 0.00039 2.90932 R15 2.10788 0.00133 -0.00001 -0.00147 -0.00149 2.10639 R16 2.89873 0.00331 0.00068 0.00263 0.00325 2.90198 R17 2.84305 0.00190 -0.00078 0.00467 0.00422 2.84727 R18 2.10240 0.00392 0.00010 0.00600 0.00610 2.10850 R19 2.11360 0.00210 0.00017 0.00124 0.00141 2.11500 R20 2.87214 0.00374 0.00044 0.01077 0.01087 2.88301 R21 2.11238 -0.00007 0.00012 -0.00513 -0.00501 2.10737 R22 2.12527 -0.00022 0.00016 -0.00597 -0.00580 2.11947 R23 2.54237 0.00003 -0.00035 -0.00074 -0.00014 2.54223 R24 2.06369 0.00057 -0.00008 -0.00059 -0.00067 2.06302 R25 2.06547 -0.00024 -0.00015 -0.00284 -0.00299 2.06249 A1 1.90310 0.00227 -0.00058 0.00939 0.00815 1.91125 A2 2.00990 0.00324 -0.00134 0.01381 0.01296 2.02286 A3 1.93553 -0.00199 0.00086 0.00088 -0.00090 1.93463 A4 2.33771 -0.00126 0.00073 -0.01527 -0.01403 2.32368 A5 2.00555 0.00335 -0.00123 0.01752 0.01704 2.02259 A6 1.93427 -0.00149 0.00106 -0.00022 -0.00082 1.93345 A7 2.34326 -0.00185 0.00018 -0.01705 -0.01611 2.32715 A8 1.90845 0.00004 -0.00482 0.01192 0.00699 1.91544 A9 1.96762 -0.00002 0.00740 -0.01426 -0.00673 1.96090 A10 1.96278 0.00025 -0.00366 0.00517 0.00122 1.96400 A11 1.89860 0.00065 0.00176 -0.00412 -0.00227 1.89633 A12 1.88524 0.00091 -0.00290 -0.00189 -0.00567 1.87957 A13 1.83786 -0.00181 0.00339 0.00282 0.00616 1.84402 A14 1.97743 0.00119 -0.00171 0.00484 0.00496 1.98239 A15 1.87295 -0.00054 0.00146 0.00375 0.00492 1.87786 A16 1.79474 0.00103 0.00001 0.01649 0.01492 1.80966 A17 1.96085 -0.00098 0.00002 -0.02816 -0.02811 1.93274 A18 1.93217 -0.00173 -0.00040 -0.00450 -0.00578 1.92639 A19 1.91774 0.00128 0.00074 0.01217 0.01321 1.93096 A20 1.81103 0.00068 0.00038 0.00790 0.00704 1.81807 A21 1.92389 0.00007 -0.00065 0.00235 0.00193 1.92582 A22 2.00647 -0.00096 -0.00130 -0.02491 -0.02476 1.98171 A23 1.95249 -0.00038 -0.00101 -0.00499 -0.00554 1.94695 A24 1.87241 0.00033 0.00098 0.01714 0.01736 1.88976 A25 1.89680 0.00026 0.00151 0.00278 0.00407 1.90088 A26 1.94563 -0.00045 -0.00066 -0.00486 -0.00501 1.94061 A27 1.87812 0.00267 -0.00054 0.00255 0.00186 1.87997 A28 1.81558 -0.00111 0.00067 0.00985 0.00985 1.82543 A29 1.93185 -0.00096 0.00068 -0.00272 -0.00218 1.92967 A30 1.96394 0.00102 -0.00033 -0.00181 -0.00172 1.96222 A31 1.92387 -0.00108 0.00015 -0.00220 -0.00209 1.92178 A32 1.91997 0.00173 -0.00125 0.01287 0.01224 1.93221 A33 1.87534 0.00104 0.00140 0.02266 0.02437 1.89971 A34 1.88556 0.00029 0.00049 0.01878 0.01802 1.90359 A35 1.89267 -0.00047 -0.00006 -0.01039 -0.01125 1.88142 A36 1.96193 -0.00158 -0.00063 -0.03234 -0.03297 1.92896 A37 1.92655 -0.00087 0.00015 -0.00891 -0.00887 1.91768 A38 1.93368 -0.00107 0.00025 -0.00668 -0.00733 1.92635 A39 1.92644 0.00063 -0.00055 0.00382 0.00351 1.92995 A40 1.88511 0.00021 0.00081 0.00273 0.00379 1.88890 A41 1.94291 -0.00031 0.00114 -0.00403 -0.00238 1.94053 A42 1.90368 0.00079 -0.00135 0.00009 -0.00124 1.90244 A43 1.86984 -0.00018 -0.00034 0.00464 0.00414 1.87398 A44 1.98894 0.00155 -0.00024 0.00706 0.00600 1.99493 A45 2.08668 -0.00035 -0.00038 0.00138 0.00097 2.08765 A46 2.20614 -0.00118 0.00083 -0.00642 -0.00563 2.20051 A47 1.98970 0.00070 -0.00048 0.00256 0.00149 1.99118 A48 2.09287 -0.00090 0.00040 -0.00129 -0.00084 2.09203 A49 2.19827 0.00022 0.00024 0.00071 0.00099 2.19926 D1 3.05510 -0.00015 0.00601 0.00406 0.00985 3.06496 D2 -0.07733 0.00112 0.00158 0.05784 0.05987 -0.01746 D3 3.03873 -0.00066 0.00352 0.00046 0.00315 3.04187 D4 -0.11634 0.00016 0.00146 0.01577 0.01680 -0.09955 D5 0.22795 -0.00173 -0.00387 -0.10386 -0.10768 0.12028 D6 2.32120 -0.00177 -0.00517 -0.10409 -0.10923 2.21197 D7 -1.81116 -0.00208 -0.00465 -0.11709 -0.12049 -1.93165 D8 -2.90212 -0.00017 -0.00929 -0.03649 -0.04622 -2.94835 D9 -0.80888 -0.00020 -0.01059 -0.03672 -0.04778 -0.85666 D10 1.34194 -0.00051 -0.01007 -0.04972 -0.05903 1.28291 D11 2.33525 -0.00192 -0.00517 -0.06943 -0.07553 2.25972 D12 -1.77322 -0.00278 -0.00520 -0.09947 -0.10456 -1.87778 D13 0.24903 -0.00109 -0.00380 -0.07675 -0.08057 0.16846 D14 -0.82341 -0.00083 -0.00776 -0.04961 -0.05825 -0.88166 D15 1.35130 -0.00169 -0.00779 -0.07965 -0.08728 1.26402 D16 -2.90963 0.00000 -0.00639 -0.05694 -0.06329 -2.97292 D17 1.34664 -0.00142 0.00617 -0.08304 -0.07598 1.27066 D18 -0.77964 -0.00085 0.00550 -0.07019 -0.06494 -0.84457 D19 -2.93091 -0.00052 0.00482 -0.06236 -0.05799 -2.98890 D20 -0.80899 -0.00184 -0.00120 -0.07036 -0.07064 -0.87963 D21 -2.93527 -0.00127 -0.00186 -0.05751 -0.05960 -2.99486 D22 1.19664 -0.00094 -0.00255 -0.04967 -0.05265 1.14399 D23 -2.79536 -0.00052 -0.00463 -0.07061 -0.07379 -2.86915 D24 1.36154 0.00005 -0.00530 -0.05776 -0.06274 1.29880 D25 -0.78973 0.00038 -0.00598 -0.04993 -0.05580 -0.84553 D26 -0.82346 -0.00162 -0.00358 -0.06884 -0.07241 -0.89587 D27 1.23361 -0.00064 -0.00350 -0.06113 -0.06453 1.16908 D28 -2.97092 -0.00094 -0.00233 -0.04910 -0.05104 -3.02195 D29 1.29641 -0.00113 -0.00399 -0.06596 -0.06955 1.22686 D30 -2.92970 -0.00015 -0.00391 -0.05825 -0.06167 -2.99137 D31 -0.85105 -0.00045 -0.00274 -0.04622 -0.04817 -0.89922 D32 -2.96956 -0.00070 -0.00491 -0.06863 -0.07404 -3.04360 D33 -0.91249 0.00029 -0.00483 -0.06091 -0.06616 -0.97864 D34 1.16617 -0.00002 -0.00366 -0.04889 -0.05266 1.11350 D35 -3.14137 0.00080 -0.00825 0.00380 -0.00419 3.13762 D36 -0.06902 0.00124 -0.00634 0.03296 0.02688 -0.04214 D37 1.03421 -0.00002 0.00350 -0.01305 -0.00985 1.02436 D38 -2.17663 0.00042 0.00541 0.01612 0.02123 -2.15540 D39 -0.99218 -0.00029 0.00104 -0.00884 -0.00764 -0.99981 D40 2.08017 0.00015 0.00294 0.02033 0.02344 2.10361 D41 -0.27372 0.00128 0.00457 0.10244 0.10726 -0.16647 D42 -2.34741 0.00099 0.00563 0.09746 0.10359 -2.24382 D43 1.85715 0.00068 0.00374 0.08612 0.09079 1.94794 D44 -2.39108 0.00013 0.00679 0.08940 0.09560 -2.29548 D45 1.81842 -0.00015 0.00785 0.08442 0.09193 1.91035 D46 -0.26021 -0.00046 0.00596 0.07307 0.07913 -0.18108 D47 1.71612 0.00170 0.00652 0.11992 0.12622 1.84233 D48 -0.35757 0.00141 0.00758 0.11494 0.12255 -0.23502 D49 -2.43619 0.00110 0.00569 0.10359 0.10975 -2.32645 D50 -0.99266 -0.00038 -0.00230 -0.04658 -0.05014 -1.04280 D51 1.12867 -0.00010 -0.00223 -0.05125 -0.05468 1.07398 D52 -3.11336 -0.00069 -0.00197 -0.04787 -0.05143 3.11840 D53 -2.99655 -0.00089 -0.00271 -0.05371 -0.05608 -3.05263 D54 -0.87522 -0.00061 -0.00264 -0.05838 -0.06062 -0.93584 D55 1.16594 -0.00120 -0.00238 -0.05500 -0.05737 1.10857 D56 1.17254 -0.00078 -0.00288 -0.05929 -0.06206 1.11048 D57 -2.98932 -0.00049 -0.00281 -0.06396 -0.06661 -3.05593 D58 -0.94816 -0.00108 -0.00255 -0.06058 -0.06335 -1.01152 D59 1.23528 -0.00039 -0.00227 -0.03820 -0.04128 1.19400 D60 -2.88765 -0.00110 -0.00102 -0.04534 -0.04697 -2.93462 D61 -0.84873 -0.00085 -0.00126 -0.03609 -0.03780 -0.88653 D62 -2.91800 0.00018 -0.00301 -0.04420 -0.04758 -2.96558 D63 -0.75775 -0.00053 -0.00177 -0.05134 -0.05327 -0.81103 D64 1.28117 -0.00028 -0.00201 -0.04208 -0.04410 1.23707 D65 -0.73390 0.00003 -0.00284 -0.05006 -0.05283 -0.78674 D66 1.42635 -0.00068 -0.00160 -0.05720 -0.05853 1.36782 D67 -2.81791 -0.00043 -0.00184 -0.04794 -0.04935 -2.86727 D68 -1.02133 -0.00049 -0.00003 -0.01051 -0.01025 -1.03158 D69 2.06666 -0.00015 0.00277 0.02734 0.03051 2.09716 D70 -3.12979 0.00021 0.00052 -0.00989 -0.00948 -3.13927 D71 -0.04180 0.00055 0.00332 0.02796 0.03127 -0.01054 D72 0.98771 0.00153 -0.00024 -0.00338 -0.00386 0.98386 D73 -2.20749 0.00187 0.00256 0.03446 0.03689 -2.17059 D74 -0.30145 0.00088 0.00404 0.07141 0.07546 -0.22599 D75 -2.45223 0.00106 0.00377 0.07414 0.07783 -2.37440 D76 1.77137 0.00098 0.00434 0.07079 0.07493 1.84630 D77 -2.42315 -0.00049 0.00568 0.06297 0.06911 -2.35404 D78 1.70925 -0.00031 0.00541 0.06570 0.07148 1.78074 D79 -0.35034 -0.00039 0.00598 0.06235 0.06859 -0.28175 D80 1.74441 0.00182 0.00607 0.10471 0.11061 1.85502 D81 -0.40637 0.00200 0.00581 0.10744 0.11298 -0.29339 D82 -2.46596 0.00192 0.00638 0.10409 0.11009 -2.35587 D83 -0.08497 0.00076 -0.00105 0.03835 0.03737 -0.04760 D84 3.13078 0.00034 -0.00310 0.00720 0.00414 3.13491 D85 3.11457 0.00036 -0.00399 -0.00289 -0.00674 3.10783 D86 0.04712 -0.00006 -0.00604 -0.03403 -0.03997 0.00715 Item Value Threshold Converged? Maximum Force 0.009532 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.357421 0.001800 NO RMS Displacement 0.070740 0.001200 NO Predicted change in Energy=-4.015386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.861085 -1.667012 1.160933 2 6 0 3.126935 -0.629568 0.564335 3 6 0 5.209696 -1.561578 0.787470 4 8 0 1.918129 -0.658279 0.745108 5 8 0 5.975640 -2.344262 1.328557 6 6 0 6.518619 0.524429 0.126002 7 1 0 7.511664 0.036419 -0.016885 8 6 0 5.399235 -0.462285 -0.234136 9 1 0 5.602260 -0.948579 -1.220065 10 6 0 4.025743 0.261951 -0.253652 11 1 0 3.629843 0.363451 -1.293947 12 6 0 4.211972 1.666506 0.348638 13 1 0 3.236247 2.197121 0.442769 14 6 0 6.305180 1.004195 1.572052 15 1 0 6.513802 0.180953 2.295719 16 1 0 7.021258 1.837330 1.785952 17 6 0 4.870849 1.500760 1.725834 18 1 0 4.834966 2.458852 2.295379 19 1 0 4.282534 0.743315 2.307292 20 6 0 5.156076 2.362795 -0.596895 21 6 0 6.345949 1.751848 -0.740941 22 1 0 7.165690 2.086000 -1.379349 23 1 0 4.837151 3.276482 -1.102141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.403992 0.000000 3 C 1.403333 2.292669 0.000000 4 O 2.228346 1.222585 3.413526 0.000000 5 O 2.226681 3.411646 1.221490 4.432420 0.000000 6 C 3.596663 3.609344 2.549950 4.790261 3.157586 7 H 4.197101 4.472941 2.915413 5.687782 3.136435 8 C 2.400727 2.414309 1.512630 3.621523 2.513183 9 H 3.035950 3.068075 2.135433 4.185570 2.929645 10 C 2.397720 1.507238 2.410590 2.507266 3.619093 11 H 3.194164 2.166152 3.245608 2.851603 4.439820 12 C 3.448954 2.548684 3.407133 3.289914 4.489658 13 H 3.979662 2.831413 4.259242 3.159456 5.377086 14 C 3.643895 3.712940 2.898077 4.763809 3.373433 15 H 3.426314 3.889152 2.648003 4.922288 2.757124 16 H 4.760016 4.769034 3.978857 5.775236 4.334540 17 C 3.372464 2.988079 3.220754 3.787061 4.020272 18 H 4.388413 3.930931 4.310229 4.541782 5.030486 19 H 2.702116 2.501622 2.912391 3.161534 3.654813 20 C 4.583263 3.797381 4.161736 4.627328 5.151256 21 C 4.634682 4.211525 3.821767 5.255725 4.604136 22 H 5.608792 5.240588 4.671814 6.291366 5.326931 23 H 5.523798 4.578123 5.207327 5.235969 6.228741 6 7 8 9 10 6 C 0.000000 7 H 1.115665 0.000000 8 C 1.535032 2.181343 0.000000 9 H 2.195761 2.462456 1.117926 0.000000 10 C 2.535244 3.501223 1.552862 2.210146 0.000000 11 H 3.222917 4.099557 2.221663 2.370086 1.117700 12 C 2.583510 3.698480 2.506186 3.351478 1.539548 13 H 3.697594 4.812391 3.494161 4.272992 2.202995 14 C 1.538438 2.217412 2.496721 3.478987 3.013297 15 H 2.196741 2.522847 2.838341 3.803616 3.563185 16 H 2.175268 2.594996 3.464093 4.337164 3.951571 17 C 2.495562 3.486440 2.823866 3.900326 2.483388 18 H 3.358999 4.287127 3.905110 4.955570 3.461036 19 H 3.131454 4.040888 3.026441 4.128732 2.618412 20 C 2.399728 3.361136 2.858636 3.398915 2.410189 21 C 1.512601 2.196781 2.460793 2.841644 2.800107 22 H 2.263468 2.485315 3.305395 3.417361 3.801791 23 H 3.451010 4.339218 3.879143 4.295398 3.235076 11 12 13 14 15 11 H 0.000000 12 C 2.175986 0.000000 13 H 2.556061 1.114653 0.000000 14 C 3.972649 2.513348 3.480906 0.000000 15 H 4.608278 3.361014 4.270916 1.115771 0.000000 16 H 4.812463 3.160243 4.032356 1.119211 1.805812 17 C 3.457260 1.535662 2.191597 1.525625 2.183106 18 H 4.327388 2.192198 2.461009 2.191064 2.829720 19 H 3.679568 2.166468 2.585482 2.167887 2.301074 20 C 2.610105 1.506712 2.189541 2.805453 3.869247 21 C 3.100112 2.397566 3.357035 2.431169 3.423038 22 H 3.934042 3.447660 4.332780 3.259072 4.190499 23 H 3.159135 2.255578 2.472783 3.803907 4.892741 16 17 18 19 20 16 H 0.000000 17 C 2.177419 0.000000 18 H 2.329309 1.115173 0.000000 19 H 2.994874 1.121575 1.802329 0.000000 20 C 3.071315 2.493898 2.911629 3.438035 0.000000 21 C 2.616971 2.885124 3.464414 3.816614 1.345290 22 H 3.178337 3.905248 4.367484 4.868953 2.174259 23 H 3.896482 3.339427 3.494519 4.283546 1.091701 21 22 23 21 C 0.000000 22 H 1.091420 0.000000 23 H 2.175189 2.629865 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 8 0 2.142431 0.206431 0.117096 2 6 0 1.563615 -1.044938 -0.147935 3 6 0 1.243712 1.223446 -0.239739 4 8 0 2.281055 -2.016355 0.042707 5 8 0 1.586330 2.361282 0.043066 6 6 0 -1.303797 1.140815 -0.314673 7 1 0 -1.477284 2.202639 -0.609869 8 6 0 0.019512 0.645365 -0.914429 9 1 0 0.081131 0.899296 -2.001388 10 6 0 0.170474 -0.885278 -0.700596 11 1 0 0.067131 -1.446289 -1.661761 12 6 0 -0.932419 -1.348445 0.268586 13 1 0 -0.813838 -2.425833 0.528634 14 6 0 -1.250533 0.959266 1.212087 15 1 0 -0.532574 1.680042 1.670300 16 1 0 -2.264440 1.169677 1.636768 17 6 0 -0.843015 -0.476279 1.529376 18 1 0 -1.471423 -0.902419 2.346149 19 1 0 0.220208 -0.483654 1.886354 20 6 0 -2.220633 -1.071945 -0.462325 21 6 0 -2.401128 0.218399 -0.797349 22 1 0 -3.259238 0.628277 -1.332928 23 1 0 -2.902927 -1.895040 -0.683235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3011012 0.9024324 0.6742706 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.5315858845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.034386 -0.000773 0.026033 Ang= -4.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.156691225861 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9967 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 8 0.001171996 0.003894176 -0.001524015 2 6 -0.003566010 -0.006633840 -0.001096080 3 6 -0.001258351 -0.000933258 0.003092974 4 8 0.007652026 0.000883846 0.001502715 5 8 -0.003884294 0.001430436 -0.002700611 6 6 -0.003696847 0.004488976 -0.001773807 7 1 0.001330705 0.000610498 0.001630125 8 6 -0.001890038 0.000028714 0.001356038 9 1 0.001697727 0.000626314 -0.002623835 10 6 0.002773636 0.000820432 0.001950375 11 1 -0.001838880 -0.001907215 -0.001236924 12 6 0.001844439 -0.000163916 -0.001498203 13 1 -0.002041110 0.000410101 -0.000431053 14 6 -0.000586452 0.001954736 -0.002876503 15 1 0.000364132 -0.002475386 0.000250708 16 1 0.001080514 -0.000334522 0.000289617 17 6 0.000777333 -0.000937093 -0.001859408 18 1 0.000962423 0.002039745 -0.000865232 19 1 -0.001326458 0.000557310 0.001712508 20 6 0.002297597 -0.001419871 0.003915264 21 6 -0.002391370 -0.003441176 0.003612504 22 1 0.000826527 -0.000285598 -0.000481388 23 1 -0.000299245 0.000786590 -0.000345769 ------------------------------------------------------------------- Cartesian Forces: Max 0.007652026 RMS 0.002265169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007364345 RMS 0.001243626 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.60D-03 DEPred=-4.02D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 4.0363D+00 1.8862D+00 Trust test= 8.97D-01 RLast= 6.29D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00532 0.00569 0.00699 0.00766 Eigenvalues --- 0.00972 0.01423 0.01775 0.02191 0.02761 Eigenvalues --- 0.03165 0.03522 0.04061 0.04378 0.04573 Eigenvalues --- 0.04869 0.05074 0.05215 0.05240 0.05481 Eigenvalues --- 0.05759 0.06465 0.07507 0.07787 0.07972 Eigenvalues --- 0.08232 0.08778 0.08979 0.09473 0.10751 Eigenvalues --- 0.12309 0.15899 0.15951 0.16068 0.19072 Eigenvalues --- 0.21978 0.23115 0.24561 0.24692 0.24905 Eigenvalues --- 0.25325 0.26685 0.27135 0.28605 0.29392 Eigenvalues --- 0.30225 0.33264 0.34734 0.36001 0.36614 Eigenvalues --- 0.37160 0.37205 0.37220 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37611 0.37809 0.46769 Eigenvalues --- 0.48910 0.80750 0.98398 RFO step: Lambda=-3.47417250D-03 EMin= 3.50220107D-03 Quartic linear search produced a step of 0.40267. Iteration 1 RMS(Cart)= 0.07536604 RMS(Int)= 0.00318994 Iteration 2 RMS(Cart)= 0.00366822 RMS(Int)= 0.00073110 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00073108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65316 -0.00504 0.00518 -0.01443 -0.00779 2.64537 R2 2.65192 -0.00420 0.00480 -0.01065 -0.00528 2.64664 R3 2.31035 -0.00736 0.00318 -0.00645 -0.00327 2.30708 R4 2.84827 0.00007 0.00739 0.00323 0.01107 2.85934 R5 2.30828 -0.00455 0.00276 -0.00342 -0.00067 2.30762 R6 2.85846 -0.00020 0.00213 -0.00002 0.00106 2.85951 R7 2.10830 0.00071 0.00011 0.00149 0.00160 2.10990 R8 2.90079 0.00006 0.00538 -0.00791 -0.00275 2.89804 R9 2.90723 -0.00272 0.00893 -0.01047 -0.00163 2.90559 R10 2.85840 -0.00512 0.00071 -0.02711 -0.02595 2.83245 R11 2.11257 0.00235 -0.00466 0.00537 0.00071 2.11328 R12 2.93448 -0.00228 0.00341 -0.00661 -0.00514 2.92934 R13 2.11215 0.00163 -0.00108 0.00437 0.00329 2.11543 R14 2.90932 0.00128 0.00016 0.00293 0.00284 2.91217 R15 2.10639 0.00195 -0.00060 0.00531 0.00471 2.11110 R16 2.90198 -0.00098 0.00131 -0.00773 -0.00651 2.89547 R17 2.84727 -0.00227 0.00170 -0.00682 -0.00481 2.84246 R18 2.10850 0.00206 0.00246 0.00663 0.00909 2.11759 R19 2.11500 0.00050 0.00057 0.00073 0.00130 2.11630 R20 2.88301 -0.00039 0.00438 -0.00083 0.00331 2.88632 R21 2.10737 0.00128 -0.00202 0.00249 0.00048 2.10785 R22 2.11947 0.00121 -0.00234 0.00256 0.00022 2.11969 R23 2.54223 -0.00174 -0.00006 -0.00399 -0.00310 2.53913 R24 2.06302 0.00091 -0.00027 0.00291 0.00264 2.06565 R25 2.06249 0.00081 -0.00120 0.00222 0.00102 2.06350 A1 1.91125 0.00027 0.00328 0.00066 0.00377 1.91502 A2 2.02286 -0.00148 0.00522 -0.00099 0.00154 2.02440 A3 1.93463 0.00069 -0.00036 0.00454 0.00108 1.93571 A4 2.32368 0.00087 -0.00565 0.00578 -0.00251 2.32117 A5 2.02259 -0.00158 0.00686 -0.00521 0.00287 2.02546 A6 1.93345 0.00080 -0.00033 0.00564 0.00283 1.93628 A7 2.32715 0.00078 -0.00649 -0.00043 -0.00570 2.32145 A8 1.91544 0.00016 0.00281 0.01002 0.01326 1.92869 A9 1.96090 -0.00113 -0.00271 -0.02402 -0.02658 1.93431 A10 1.96400 0.00032 0.00049 0.00535 0.00614 1.97014 A11 1.89633 0.00136 -0.00092 0.00328 0.00205 1.89838 A12 1.87957 0.00001 -0.00228 0.00169 -0.00119 1.87838 A13 1.84402 -0.00064 0.00248 0.00428 0.00664 1.85065 A14 1.98239 0.00064 0.00200 -0.00737 -0.00360 1.97879 A15 1.87786 0.00045 0.00198 0.01437 0.01617 1.89404 A16 1.80966 -0.00101 0.00601 0.00200 0.00631 1.81598 A17 1.93274 -0.00061 -0.01132 -0.01101 -0.02221 1.91053 A18 1.92639 0.00019 -0.00233 -0.00065 -0.00392 1.92248 A19 1.93096 0.00035 0.00532 0.00410 0.00979 1.94074 A20 1.81807 -0.00073 0.00283 -0.00312 -0.00087 1.81720 A21 1.92582 -0.00037 0.00078 -0.01226 -0.01163 1.91418 A22 1.98171 0.00104 -0.00997 0.00082 -0.00766 1.97405 A23 1.94695 0.00028 -0.00223 0.00185 0.00007 1.94702 A24 1.88976 -0.00049 0.00699 0.00443 0.00997 1.89973 A25 1.90088 0.00025 0.00164 0.00812 0.00980 1.91068 A26 1.94061 -0.00014 -0.00202 -0.00206 -0.00365 1.93696 A27 1.87997 0.00098 0.00075 0.00588 0.00652 1.88649 A28 1.82543 0.00006 0.00397 0.01505 0.01845 1.84388 A29 1.92967 0.00003 -0.00088 0.00161 0.00073 1.93040 A30 1.96222 0.00063 -0.00069 0.00150 0.00113 1.96335 A31 1.92178 -0.00156 -0.00084 -0.02147 -0.02255 1.89923 A32 1.93221 -0.00036 0.00493 -0.00883 -0.00317 1.92905 A33 1.89971 -0.00062 0.00981 -0.00606 0.00407 1.90378 A34 1.90359 -0.00004 0.00726 0.00731 0.01284 1.91643 A35 1.88142 0.00003 -0.00453 -0.00074 -0.00579 1.87563 A36 1.92896 0.00033 -0.01327 0.00237 -0.01061 1.91836 A37 1.91768 0.00066 -0.00357 0.00578 0.00251 1.92019 A38 1.92635 -0.00031 -0.00295 -0.00157 -0.00620 1.92015 A39 1.92995 -0.00015 0.00141 -0.01110 -0.00921 1.92075 A40 1.88890 0.00000 0.00152 0.00443 0.00634 1.89524 A41 1.94053 0.00010 -0.00096 -0.00660 -0.00710 1.93343 A42 1.90244 0.00040 -0.00050 0.01095 0.01083 1.91327 A43 1.87398 -0.00002 0.00167 0.00474 0.00620 1.88018 A44 1.99493 -0.00003 0.00241 0.00145 0.00302 1.99796 A45 2.08765 -0.00005 0.00039 -0.00078 -0.00016 2.08749 A46 2.20051 0.00008 -0.00227 -0.00074 -0.00278 2.19774 A47 1.99118 0.00078 0.00060 0.00139 0.00131 1.99249 A48 2.09203 -0.00094 -0.00034 -0.00488 -0.00506 2.08697 A49 2.19926 0.00015 0.00040 0.00372 0.00428 2.20354 D1 3.06496 0.00093 0.00397 0.09462 0.09914 -3.11909 D2 -0.01746 -0.00038 0.02411 -0.04231 -0.01774 -0.03520 D3 3.04187 0.00072 0.00127 0.07292 0.07338 3.11526 D4 -0.09955 0.00038 0.00676 0.06730 0.07364 -0.02590 D5 0.12028 0.00025 -0.04336 0.00166 -0.04192 0.07835 D6 2.21197 -0.00002 -0.04399 -0.00411 -0.04812 2.16385 D7 -1.93165 0.00077 -0.04852 -0.00216 -0.04946 -1.98111 D8 -2.94835 -0.00126 -0.01861 -0.16686 -0.18582 -3.13417 D9 -0.85666 -0.00154 -0.01924 -0.17263 -0.19202 -1.04867 D10 1.28291 -0.00074 -0.02377 -0.17068 -0.19336 1.08955 D11 2.25972 -0.00031 -0.03041 -0.06655 -0.09829 2.16143 D12 -1.87778 -0.00035 -0.04210 -0.07504 -0.11733 -1.99512 D13 0.16846 -0.00024 -0.03244 -0.06314 -0.09567 0.07279 D14 -0.88166 -0.00074 -0.02346 -0.07351 -0.09797 -0.97964 D15 1.26402 -0.00077 -0.03515 -0.08200 -0.11701 1.14701 D16 -2.97292 -0.00066 -0.02548 -0.07009 -0.09535 -3.06827 D17 1.27066 -0.00001 -0.03060 -0.04394 -0.07347 1.19719 D18 -0.84457 -0.00060 -0.02615 -0.04927 -0.07564 -0.92022 D19 -2.98890 -0.00075 -0.02335 -0.04647 -0.07038 -3.05929 D20 -0.87963 0.00041 -0.02845 -0.02270 -0.05026 -0.92989 D21 -2.99486 -0.00018 -0.02400 -0.02802 -0.05244 -3.04730 D22 1.14399 -0.00033 -0.02120 -0.02523 -0.04718 1.09682 D23 -2.86915 0.00048 -0.02971 -0.03020 -0.05844 -2.92759 D24 1.29880 -0.00011 -0.02526 -0.03552 -0.06061 1.23819 D25 -0.84553 -0.00026 -0.02247 -0.03273 -0.05535 -0.90088 D26 -0.89587 -0.00023 -0.02916 -0.03464 -0.06389 -0.95976 D27 1.16908 -0.00078 -0.02598 -0.04448 -0.07034 1.09874 D28 -3.02195 -0.00038 -0.02055 -0.03674 -0.05706 -3.07902 D29 1.22686 0.00018 -0.02801 -0.03534 -0.06296 1.16390 D30 -2.99137 -0.00038 -0.02483 -0.04518 -0.06942 -3.06079 D31 -0.89922 0.00003 -0.01940 -0.03744 -0.05614 -0.95536 D32 -3.04360 0.00050 -0.02981 -0.02969 -0.05998 -3.10358 D33 -0.97864 -0.00006 -0.02664 -0.03952 -0.06644 -1.04508 D34 1.11350 0.00035 -0.02121 -0.03179 -0.05316 1.06035 D35 3.13762 0.00082 -0.00169 0.02359 0.02192 -3.12365 D36 -0.04214 0.00078 0.01083 0.02974 0.04060 -0.00154 D37 1.02436 0.00042 -0.00397 0.00661 0.00222 1.02658 D38 -2.15540 0.00038 0.00855 0.01276 0.02090 -2.13450 D39 -0.99981 -0.00083 -0.00308 -0.00005 -0.00286 -1.00267 D40 2.10361 -0.00087 0.00944 0.00610 0.01583 2.11944 D41 -0.16647 0.00023 0.04319 0.03629 0.07952 -0.08694 D42 -2.24382 0.00096 0.04171 0.05178 0.09381 -2.15001 D43 1.94794 0.00080 0.03656 0.03776 0.07507 2.02301 D44 -2.29548 -0.00003 0.03849 0.04420 0.08212 -2.21337 D45 1.91035 0.00070 0.03702 0.05968 0.09640 2.00675 D46 -0.18108 0.00054 0.03186 0.04567 0.07766 -0.10342 D47 1.84233 0.00038 0.05082 0.05581 0.10630 1.94863 D48 -0.23502 0.00111 0.04935 0.07129 0.12058 -0.11444 D49 -2.32645 0.00094 0.04419 0.05728 0.10184 -2.22460 D50 -1.04280 -0.00095 -0.02019 -0.03305 -0.05400 -1.09680 D51 1.07398 -0.00037 -0.02202 -0.02851 -0.05111 1.02287 D52 3.11840 -0.00167 -0.02071 -0.04300 -0.06481 3.05359 D53 -3.05263 -0.00033 -0.02258 -0.03251 -0.05486 -3.10749 D54 -0.93584 0.00026 -0.02441 -0.02797 -0.05197 -0.98781 D55 1.10857 -0.00105 -0.02310 -0.04245 -0.06567 1.04290 D56 1.11048 -0.00051 -0.02499 -0.04228 -0.06710 1.04338 D57 -3.05593 0.00007 -0.02682 -0.03774 -0.06421 -3.12013 D58 -1.01152 -0.00124 -0.02551 -0.05223 -0.07791 -1.08942 D59 1.19400 -0.00076 -0.01662 -0.03663 -0.05392 1.14008 D60 -2.93462 -0.00096 -0.01892 -0.05381 -0.07333 -3.00796 D61 -0.88653 -0.00106 -0.01522 -0.05173 -0.06733 -0.95386 D62 -2.96558 -0.00029 -0.01916 -0.03444 -0.05379 -3.01937 D63 -0.81103 -0.00048 -0.02145 -0.05162 -0.07320 -0.88423 D64 1.23707 -0.00059 -0.01776 -0.04953 -0.06720 1.16987 D65 -0.78674 -0.00057 -0.02127 -0.04665 -0.06759 -0.85432 D66 1.36782 -0.00077 -0.02357 -0.06383 -0.08700 1.28082 D67 -2.86727 -0.00087 -0.01987 -0.06175 -0.08100 -2.94826 D68 -1.03158 0.00039 -0.00413 0.01413 0.01054 -1.02103 D69 2.09716 0.00003 0.01228 0.00879 0.02159 2.11876 D70 -3.13927 0.00017 -0.00382 0.00625 0.00247 -3.13680 D71 -0.01054 -0.00019 0.01259 0.00091 0.01352 0.00299 D72 0.98386 0.00084 -0.00155 0.01899 0.01714 1.00100 D73 -2.17059 0.00048 0.01486 0.01365 0.02820 -2.14239 D74 -0.22599 0.00049 0.03038 0.05552 0.08607 -0.13993 D75 -2.37440 0.00083 0.03134 0.07541 0.10685 -2.26755 D76 1.84630 0.00054 0.03017 0.06670 0.09674 1.94304 D77 -2.35404 0.00075 0.02783 0.06021 0.08846 -2.26558 D78 1.78074 0.00109 0.02878 0.08010 0.10925 1.88998 D79 -0.28175 0.00081 0.02762 0.07139 0.09914 -0.18261 D80 1.85502 0.00010 0.04454 0.05603 0.10053 1.95555 D81 -0.29339 0.00044 0.04549 0.07592 0.12132 -0.17207 D82 -2.35587 0.00015 0.04433 0.06721 0.11121 -2.24466 D83 -0.04760 -0.00033 0.01505 0.00125 0.01635 -0.03125 D84 3.13491 -0.00025 0.00167 -0.00512 -0.00355 3.13136 D85 3.10783 0.00006 -0.00271 0.00698 0.00446 3.11228 D86 0.00715 0.00014 -0.01610 0.00062 -0.01545 -0.00830 Item Value Threshold Converged? Maximum Force 0.007364 0.000450 NO RMS Force 0.001244 0.000300 NO Maximum Displacement 0.448898 0.001800 NO RMS Displacement 0.075386 0.001200 NO Predicted change in Energy=-2.387184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.927682 -1.685381 1.175458 2 6 0 3.169838 -0.644100 0.626785 3 6 0 5.244393 -1.610880 0.704038 4 8 0 2.003435 -0.586269 0.982655 5 8 0 6.016699 -2.452977 1.134846 6 6 0 6.507760 0.527318 0.142704 7 1 0 7.513716 0.051504 0.051872 8 6 0 5.407581 -0.460217 -0.265027 9 1 0 5.637740 -0.877679 -1.276632 10 6 0 4.026292 0.243170 -0.249972 11 1 0 3.582577 0.300199 -1.276134 12 6 0 4.198576 1.666503 0.315083 13 1 0 3.216045 2.194784 0.374805 14 6 0 6.249059 0.987571 1.586786 15 1 0 6.379112 0.133613 2.300608 16 1 0 6.999703 1.772132 1.860960 17 6 0 4.835082 1.553047 1.704211 18 1 0 4.848212 2.551371 2.201551 19 1 0 4.206084 0.867563 2.330843 20 6 0 5.166837 2.354811 -0.607531 21 6 0 6.361326 1.748734 -0.713634 22 1 0 7.198741 2.076063 -1.333285 23 1 0 4.864032 3.269963 -1.122958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.399870 0.000000 3 C 1.400542 2.290068 0.000000 4 O 2.224397 1.220853 3.410464 0.000000 5 O 2.225949 3.410979 1.221138 4.428775 0.000000 6 C 3.552383 3.570473 2.546190 4.715351 3.179252 7 H 4.139910 4.436628 2.887675 5.624616 3.112285 8 C 2.401276 2.415912 1.513190 3.627782 2.510331 9 H 3.096680 3.125395 2.148339 4.289227 2.905237 10 C 2.400185 1.513098 2.414832 2.509838 3.626107 11 H 3.173630 2.164059 3.214800 2.895106 4.395196 12 C 3.471132 2.548401 3.462118 3.215475 4.576866 13 H 4.025314 2.850420 4.325006 3.094214 5.479325 14 C 3.564079 3.614631 2.922422 4.568071 3.477875 15 H 3.253339 3.702156 2.622952 4.626205 2.860208 16 H 4.675642 4.693531 3.983008 5.594297 4.398305 17 C 3.404464 2.959956 3.343399 3.621538 4.215284 18 H 4.455369 3.938003 4.441153 4.407182 5.248497 19 H 2.816016 2.502548 3.141220 2.963595 3.966702 20 C 4.586688 3.808544 4.177671 4.602799 5.183914 21 C 4.613506 4.208084 3.813704 5.226935 4.603261 22 H 5.580509 5.241490 4.643674 6.280349 5.291606 23 H 5.542103 4.609966 5.225440 5.242819 6.259262 6 7 8 9 10 6 C 0.000000 7 H 1.116512 0.000000 8 C 1.533579 2.190454 0.000000 9 H 2.178409 2.479434 1.118300 0.000000 10 C 2.528363 3.505706 1.550142 2.215197 0.000000 11 H 3.259046 4.156839 2.220633 2.368775 1.119439 12 C 2.580656 3.696980 2.514191 3.328305 1.541054 13 H 3.697255 4.813306 3.501606 4.246396 2.203552 14 C 1.537573 2.198076 2.496675 3.471604 2.978004 15 H 2.197295 2.520095 2.806953 3.790645 3.471776 16 H 2.178066 2.549033 3.469590 4.326768 3.954103 17 C 2.507643 3.487110 2.873827 3.929136 2.487720 18 H 3.330126 4.239737 3.932755 4.947676 3.466022 19 H 3.193968 4.098792 3.153591 4.255513 2.661353 20 C 2.387604 3.353785 2.845987 3.334431 2.426462 21 C 1.498871 2.189655 2.447517 2.781831 2.816752 22 H 2.248246 2.473198 3.283618 3.341335 3.820667 23 H 3.438872 4.331227 3.865971 4.221987 3.259661 11 12 13 14 15 11 H 0.000000 12 C 2.185913 0.000000 13 H 2.539567 1.117145 0.000000 14 C 3.972269 2.506523 3.482159 0.000000 15 H 4.543286 3.323673 4.238176 1.120581 0.000000 16 H 4.866692 3.201125 4.086974 1.119899 1.806424 17 C 3.467110 1.532217 2.190987 1.527377 2.180484 18 H 4.331732 2.182608 2.475504 2.187642 2.863394 19 H 3.704180 2.168329 2.562767 2.177561 2.293829 20 C 2.679243 1.504166 2.190019 2.802780 3.854945 21 C 3.183726 2.396354 3.358043 2.425676 3.419735 22 H 4.029094 3.447586 4.335151 3.257841 4.201200 23 H 3.238069 2.254302 2.472886 3.803988 4.883950 16 17 18 19 20 16 H 0.000000 17 C 2.181318 0.000000 18 H 2.313466 1.115424 0.000000 19 H 2.973776 1.121693 1.806725 0.000000 20 C 3.129274 2.469218 2.833920 3.430597 0.000000 21 C 2.652660 2.865953 3.381131 3.832803 1.343648 22 H 3.214840 3.884174 4.271530 4.882858 2.175558 23 H 3.963376 3.307797 3.401321 4.258305 1.093096 21 22 23 21 C 0.000000 22 H 1.091959 0.000000 23 H 2.173379 2.630684 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 8 0 2.139368 0.101858 0.129060 2 6 0 1.496284 -1.093951 -0.211703 3 6 0 1.327929 1.189916 -0.216215 4 8 0 2.095970 -2.121149 0.063480 5 8 0 1.767955 2.295459 0.058244 6 6 0 -1.217522 1.225852 -0.166492 7 1 0 -1.324063 2.329851 -0.294680 8 6 0 0.047242 0.722579 -0.872858 9 1 0 0.044775 1.071861 -1.935209 10 6 0 0.125042 -0.823462 -0.791353 11 1 0 0.044651 -1.293290 -1.804241 12 6 0 -1.021178 -1.333089 0.103805 13 1 0 -0.977606 -2.443745 0.215869 14 6 0 -1.133437 0.854020 1.323072 15 1 0 -0.305482 1.419808 1.823148 16 1 0 -2.090639 1.143467 1.827211 17 6 0 -0.899114 -0.648206 1.468988 18 1 0 -1.626826 -1.094281 2.187057 19 1 0 0.132320 -0.831367 1.869978 20 6 0 -2.289817 -0.870968 -0.559154 21 6 0 -2.381298 0.459957 -0.719344 22 1 0 -3.209979 0.999100 -1.183010 23 1 0 -3.038285 -1.606626 -0.864872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958214 0.9077743 0.6765276 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6844615239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998875 -0.036252 -0.001606 0.030529 Ang= -5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158633258834 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9967 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 8 0.000243822 -0.001361110 -0.002919751 2 6 0.002905484 0.005798205 0.006321533 3 6 0.000524572 0.000737181 0.001315790 4 8 0.002246742 -0.002548403 -0.002781001 5 8 -0.003439143 0.001505704 -0.001287623 6 6 -0.000242594 -0.001191126 0.006627550 7 1 0.000782967 -0.000651440 -0.000234965 8 6 -0.000988765 -0.001147068 0.000336930 9 1 0.000065914 -0.000615127 -0.002046093 10 6 -0.000531928 -0.001545860 -0.000183811 11 1 -0.000393091 -0.000597924 -0.000193943 12 6 -0.000822981 -0.001116154 -0.001949325 13 1 -0.000909713 -0.000490948 -0.000645175 14 6 -0.001338052 0.000018012 0.002815375 15 1 0.000464112 -0.000690645 -0.001671909 16 1 0.000335748 -0.000549436 -0.000392857 17 6 0.002180573 -0.002264029 -0.000673093 18 1 0.000450150 0.001697190 -0.000037333 19 1 -0.000470320 0.000834807 0.001207320 20 6 -0.000739842 0.001605419 0.000099930 21 6 -0.000729220 0.001636973 -0.003160625 22 1 0.000619100 0.000813549 -0.000478059 23 1 -0.000213535 0.000122228 -0.000068863 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627550 RMS 0.001869727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004432347 RMS 0.000894212 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -1.94D-03 DEPred=-2.39D-03 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 4.0363D+00 2.1905D+00 Trust test= 8.14D-01 RLast= 7.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00561 0.00620 0.00702 0.00971 Eigenvalues --- 0.01290 0.01478 0.01770 0.02177 0.02743 Eigenvalues --- 0.03278 0.03533 0.04030 0.04463 0.04602 Eigenvalues --- 0.04923 0.05036 0.05233 0.05290 0.05534 Eigenvalues --- 0.05730 0.06420 0.07634 0.07907 0.07990 Eigenvalues --- 0.08203 0.08694 0.08982 0.09413 0.10813 Eigenvalues --- 0.12346 0.15847 0.16007 0.16044 0.19232 Eigenvalues --- 0.22116 0.23080 0.24766 0.24827 0.25042 Eigenvalues --- 0.26201 0.26672 0.27135 0.28817 0.29641 Eigenvalues --- 0.30239 0.33704 0.34760 0.35814 0.36533 Eigenvalues --- 0.37171 0.37206 0.37221 0.37230 0.37230 Eigenvalues --- 0.37232 0.37326 0.37670 0.37767 0.46272 Eigenvalues --- 0.48747 0.80784 0.94750 RFO step: Lambda=-2.68340069D-03 EMin= 2.05371678D-03 Quartic linear search produced a step of 0.07393. Iteration 1 RMS(Cart)= 0.05853575 RMS(Int)= 0.00205275 Iteration 2 RMS(Cart)= 0.00229782 RMS(Int)= 0.00078421 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00078421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64537 -0.00195 -0.00058 -0.01233 -0.01206 2.63331 R2 2.64664 -0.00285 -0.00039 -0.01307 -0.01298 2.63366 R3 2.30708 -0.00308 -0.00024 -0.00574 -0.00598 2.30109 R4 2.85934 -0.00234 0.00082 -0.00417 -0.00326 2.85608 R5 2.30762 -0.00367 -0.00005 -0.00463 -0.00468 2.30294 R6 2.85951 -0.00142 0.00008 -0.00631 -0.00672 2.85280 R7 2.10990 0.00100 0.00012 0.00277 0.00289 2.11279 R8 2.89804 0.00097 -0.00020 0.00066 0.00021 2.89826 R9 2.90559 -0.00057 -0.00012 -0.02453 -0.02467 2.88092 R10 2.83245 0.00443 -0.00192 0.00161 -0.00002 2.83243 R11 2.11328 0.00209 0.00005 0.00551 0.00556 2.11884 R12 2.92934 -0.00086 -0.00038 -0.01072 -0.01234 2.91700 R13 2.11543 0.00030 0.00024 0.00198 0.00222 2.11765 R14 2.91217 -0.00106 0.00021 -0.00536 -0.00519 2.90698 R15 2.11110 0.00053 0.00035 0.00341 0.00376 2.11486 R16 2.89547 0.00219 -0.00048 -0.00158 -0.00210 2.89337 R17 2.84246 0.00029 -0.00036 -0.00507 -0.00530 2.83716 R18 2.11759 -0.00048 0.00067 0.00305 0.00372 2.12131 R19 2.11630 -0.00026 0.00010 -0.00157 -0.00147 2.11483 R20 2.88632 -0.00040 0.00024 -0.00095 -0.00078 2.88554 R21 2.10785 0.00151 0.00004 0.00334 0.00338 2.11122 R22 2.11969 0.00043 0.00002 0.00104 0.00106 2.12075 R23 2.53913 0.00058 -0.00023 -0.00059 -0.00033 2.53880 R24 2.06565 0.00019 0.00019 0.00178 0.00197 2.06762 R25 2.06350 0.00099 0.00008 0.00266 0.00273 2.06624 A1 1.91502 -0.00052 0.00028 -0.00474 -0.00410 1.91092 A2 2.02440 -0.00153 0.00011 -0.00335 -0.00796 2.01644 A3 1.93571 0.00107 0.00008 0.00815 0.00330 1.93901 A4 2.32117 0.00062 -0.00019 0.00610 0.00110 2.32226 A5 2.02546 -0.00170 0.00021 -0.00663 -0.00699 2.01847 A6 1.93628 0.00055 0.00021 0.00593 0.00414 1.94042 A7 2.32145 0.00115 -0.00042 0.00074 -0.00031 2.32114 A8 1.92869 0.00006 0.00098 -0.00146 -0.00009 1.92860 A9 1.93431 -0.00031 -0.00197 -0.00742 -0.00924 1.92507 A10 1.97014 0.00017 0.00045 0.00131 0.00190 1.97204 A11 1.89838 0.00048 0.00015 0.00532 0.00510 1.90348 A12 1.87838 -0.00096 -0.00009 -0.01024 -0.01068 1.86770 A13 1.85065 0.00058 0.00049 0.01313 0.01362 1.86427 A14 1.97879 0.00007 -0.00027 -0.00508 -0.00445 1.97434 A15 1.89404 -0.00020 0.00120 0.01165 0.01290 1.90694 A16 1.81598 -0.00029 0.00047 -0.00030 -0.00054 1.81544 A17 1.91053 0.00067 -0.00164 -0.00545 -0.00694 1.90359 A18 1.92248 -0.00019 -0.00029 -0.00318 -0.00431 1.91817 A19 1.94074 -0.00013 0.00072 0.00298 0.00404 1.94479 A20 1.81720 -0.00073 -0.00006 -0.00093 -0.00137 1.81583 A21 1.91418 0.00033 -0.00086 -0.00657 -0.00767 1.90652 A22 1.97405 -0.00005 -0.00057 -0.00993 -0.00939 1.96466 A23 1.94702 0.00003 0.00001 -0.00382 -0.00349 1.94353 A24 1.89973 0.00073 0.00074 0.00858 0.00823 1.90796 A25 1.91068 -0.00032 0.00072 0.01185 0.01271 1.92339 A26 1.93696 -0.00018 -0.00027 -0.00687 -0.00689 1.93007 A27 1.88649 -0.00049 0.00048 0.00008 0.00043 1.88693 A28 1.84388 0.00045 0.00136 0.01835 0.01939 1.86328 A29 1.93040 0.00057 0.00005 0.00561 0.00577 1.93617 A30 1.96335 -0.00050 0.00008 0.00078 0.00106 1.96441 A31 1.89923 0.00013 -0.00167 -0.01783 -0.01964 1.87960 A32 1.92905 -0.00078 -0.00023 -0.01452 -0.01433 1.91472 A33 1.90378 -0.00043 0.00030 -0.00876 -0.00819 1.89559 A34 1.91643 -0.00041 0.00095 0.00497 0.00466 1.92109 A35 1.87563 0.00011 -0.00043 0.00222 0.00144 1.87707 A36 1.91836 0.00098 -0.00078 0.00922 0.00866 1.92702 A37 1.92019 0.00053 0.00019 0.00669 0.00741 1.92760 A38 1.92015 0.00056 -0.00046 0.00131 -0.00047 1.91967 A39 1.92075 -0.00033 -0.00068 -0.01168 -0.01196 1.90879 A40 1.89524 0.00002 0.00047 0.00628 0.00704 1.90228 A41 1.93343 0.00011 -0.00052 -0.00494 -0.00506 1.92837 A42 1.91327 -0.00029 0.00080 0.00790 0.00894 1.92221 A43 1.88018 -0.00008 0.00046 0.00144 0.00175 1.88193 A44 1.99796 -0.00029 0.00022 -0.00252 -0.00282 1.99514 A45 2.08749 -0.00002 -0.00001 0.00023 0.00046 2.08795 A46 2.19774 0.00030 -0.00021 0.00230 0.00234 2.20007 A47 1.99249 -0.00050 0.00010 0.00003 -0.00025 1.99224 A48 2.08697 0.00070 -0.00037 0.00008 -0.00014 2.08683 A49 2.20354 -0.00021 0.00032 0.00006 0.00054 2.20407 D1 -3.11909 -0.00108 0.00733 -0.05606 -0.04779 3.11631 D2 -0.03520 0.00129 -0.00131 0.10857 0.10732 0.07212 D3 3.11526 -0.00033 0.00543 0.01766 0.02256 3.13782 D4 -0.02590 -0.00087 0.00544 -0.05752 -0.05203 -0.07794 D5 0.07835 -0.00121 -0.00310 -0.11252 -0.11585 -0.03749 D6 2.16385 -0.00142 -0.00356 -0.12073 -0.12439 2.03946 D7 -1.98111 -0.00162 -0.00366 -0.11717 -0.12009 -2.10120 D8 -3.13417 0.00161 -0.01374 0.08946 0.07546 -3.05871 D9 -1.04867 0.00141 -0.01420 0.08125 0.06693 -0.98175 D10 1.08955 0.00121 -0.01430 0.08481 0.07122 1.16077 D11 2.16143 -0.00030 -0.00727 -0.02063 -0.02897 2.13246 D12 -1.99512 0.00046 -0.00867 -0.02259 -0.03156 -2.02668 D13 0.07279 0.00007 -0.00707 -0.01387 -0.02106 0.05173 D14 -0.97964 -0.00096 -0.00724 -0.11300 -0.12095 -1.10059 D15 1.14701 -0.00020 -0.00865 -0.11496 -0.12354 1.02347 D16 -3.06827 -0.00059 -0.00705 -0.10624 -0.11304 3.10188 D17 1.19719 0.00031 -0.00543 -0.04054 -0.04539 1.15180 D18 -0.92022 0.00003 -0.00559 -0.04812 -0.05391 -0.97413 D19 -3.05929 -0.00013 -0.00520 -0.04617 -0.05162 -3.11090 D20 -0.92989 0.00034 -0.00372 -0.03387 -0.03718 -0.96707 D21 -3.04730 0.00006 -0.00388 -0.04145 -0.04570 -3.09300 D22 1.09682 -0.00010 -0.00349 -0.03950 -0.04340 1.05341 D23 -2.92759 -0.00008 -0.00432 -0.04661 -0.05010 -2.97769 D24 1.23819 -0.00036 -0.00448 -0.05419 -0.05862 1.17957 D25 -0.90088 -0.00052 -0.00409 -0.05224 -0.05633 -0.95720 D26 -0.95976 0.00038 -0.00472 -0.03987 -0.04470 -1.00446 D27 1.09874 -0.00020 -0.00520 -0.05104 -0.05607 1.04267 D28 -3.07902 -0.00007 -0.00422 -0.04523 -0.04924 -3.12825 D29 1.16390 0.00058 -0.00465 -0.04290 -0.04735 1.11655 D30 -3.06079 -0.00001 -0.00513 -0.05408 -0.05872 -3.11950 D31 -0.95536 0.00012 -0.00415 -0.04826 -0.05188 -1.00724 D32 -3.10358 -0.00001 -0.00443 -0.04549 -0.05022 3.12938 D33 -1.04508 -0.00059 -0.00491 -0.05666 -0.06159 -1.10667 D34 1.06035 -0.00046 -0.00393 -0.05085 -0.05475 1.00559 D35 -3.12365 -0.00024 0.00162 -0.00428 -0.00264 -3.12630 D36 -0.00154 -0.00044 0.00300 0.00460 0.00759 0.00605 D37 1.02658 0.00025 0.00016 0.00388 0.00368 1.03027 D38 -2.13450 0.00005 0.00155 0.01276 0.01392 -2.12058 D39 -1.00267 -0.00013 -0.00021 -0.00388 -0.00377 -1.00644 D40 2.11944 -0.00033 0.00117 0.00500 0.00646 2.12590 D41 -0.08694 0.00072 0.00588 0.07321 0.07880 -0.00814 D42 -2.15001 0.00073 0.00694 0.08343 0.09037 -2.05964 D43 2.02301 0.00062 0.00555 0.06536 0.07115 2.09416 D44 -2.21337 0.00090 0.00607 0.08107 0.08661 -2.12676 D45 2.00675 0.00091 0.00713 0.09129 0.09818 2.10493 D46 -0.10342 0.00080 0.00574 0.07322 0.07896 -0.02445 D47 1.94863 0.00026 0.00786 0.08812 0.09561 2.04424 D48 -0.11444 0.00028 0.00891 0.09835 0.10718 -0.00726 D49 -2.22460 0.00017 0.00753 0.08028 0.08796 -2.13664 D50 -1.09680 -0.00035 -0.00399 -0.04402 -0.04845 -1.14525 D51 1.02287 -0.00008 -0.00378 -0.04128 -0.04529 0.97759 D52 3.05359 0.00007 -0.00479 -0.05258 -0.05801 2.99558 D53 -3.10749 0.00011 -0.00406 -0.04255 -0.04648 3.12922 D54 -0.98781 0.00039 -0.00384 -0.03981 -0.04332 -1.03113 D55 1.04290 0.00054 -0.00485 -0.05111 -0.05604 0.98686 D56 1.04338 -0.00019 -0.00496 -0.05069 -0.05560 0.98778 D57 -3.12013 0.00009 -0.00475 -0.04795 -0.05244 3.11061 D58 -1.08942 0.00023 -0.00576 -0.05925 -0.06517 -1.15459 D59 1.14008 -0.00051 -0.00399 -0.04865 -0.05311 1.08698 D60 -3.00796 -0.00022 -0.00542 -0.06171 -0.06752 -3.07548 D61 -0.95386 -0.00049 -0.00498 -0.06294 -0.06815 -1.02200 D62 -3.01937 -0.00069 -0.00398 -0.05362 -0.05778 -3.07715 D63 -0.88423 -0.00040 -0.00541 -0.06668 -0.07219 -0.95642 D64 1.16987 -0.00068 -0.00497 -0.06791 -0.07282 1.09705 D65 -0.85432 -0.00085 -0.00500 -0.06110 -0.06599 -0.92032 D66 1.28082 -0.00056 -0.00643 -0.07416 -0.08041 1.20041 D67 -2.94826 -0.00083 -0.00599 -0.07539 -0.08103 -3.02930 D68 -1.02103 0.00004 0.00078 0.00562 0.00672 -1.01431 D69 2.11876 -0.00010 0.00160 0.01338 0.01528 2.13404 D70 -3.13680 0.00026 0.00018 0.00161 0.00174 -3.13506 D71 0.00299 0.00012 0.00100 0.00937 0.01031 0.01329 D72 1.00100 -0.00023 0.00127 0.00666 0.00758 1.00858 D73 -2.14239 -0.00037 0.00208 0.01442 0.01614 -2.12625 D74 -0.13993 0.00026 0.00636 0.07567 0.08215 -0.05778 D75 -2.26755 0.00023 0.00790 0.09279 0.10077 -2.16678 D76 1.94304 0.00045 0.00715 0.08908 0.09612 2.03917 D77 -2.26558 0.00086 0.00654 0.08455 0.09135 -2.17423 D78 1.88998 0.00082 0.00808 0.10167 0.10997 1.99995 D79 -0.18261 0.00104 0.00733 0.09796 0.10533 -0.07728 D80 1.95555 -0.00019 0.00743 0.07218 0.07964 2.03519 D81 -0.17207 -0.00022 0.00897 0.08930 0.09826 -0.07381 D82 -2.24466 -0.00001 0.00822 0.08558 0.09361 -2.15105 D83 -0.03125 -0.00036 0.00121 0.01250 0.01365 -0.01760 D84 3.13136 -0.00015 -0.00026 0.00293 0.00261 3.13397 D85 3.11228 -0.00021 0.00033 0.00418 0.00444 3.11672 D86 -0.00830 -0.00001 -0.00114 -0.00540 -0.00659 -0.01489 Item Value Threshold Converged? Maximum Force 0.004432 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.313434 0.001800 NO RMS Displacement 0.058231 0.001200 NO Predicted change in Energy=-1.824176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.967938 -1.727862 1.152253 2 6 0 3.223601 -0.632533 0.718635 3 6 0 5.265712 -1.635196 0.652730 4 8 0 2.058193 -0.617148 1.071265 5 8 0 6.018535 -2.539839 0.968984 6 6 0 6.498043 0.533067 0.173608 7 1 0 7.507518 0.056614 0.110614 8 6 0 5.410477 -0.451698 -0.273214 9 1 0 5.649172 -0.817171 -1.305997 10 6 0 4.028247 0.233614 -0.222950 11 1 0 3.537973 0.237852 -1.230615 12 6 0 4.192451 1.673127 0.293984 13 1 0 3.202838 2.194716 0.326794 14 6 0 6.210924 0.976723 1.603602 15 1 0 6.281505 0.095056 2.294834 16 1 0 6.995374 1.712209 1.913648 17 6 0 4.823729 1.609398 1.687436 18 1 0 4.889330 2.640732 2.111945 19 1 0 4.162250 1.002202 2.360644 20 6 0 5.171253 2.352192 -0.619748 21 6 0 6.370068 1.750064 -0.691910 22 1 0 7.220474 2.072213 -1.299006 23 1 0 4.874916 3.262512 -1.149506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.393488 0.000000 3 C 1.393674 2.275938 0.000000 4 O 2.210740 1.217687 3.391131 0.000000 5 O 2.213107 3.392956 1.218663 4.403580 0.000000 6 C 3.531427 3.518188 2.539599 4.673441 3.210187 7 H 4.098535 4.381387 2.860385 5.574222 3.113749 8 C 2.396137 2.408089 1.509634 3.615634 2.504621 9 H 3.114305 3.164904 2.157038 4.311208 2.877421 10 C 2.396291 1.511373 2.406363 2.505973 3.615798 11 H 3.118808 2.157771 3.168655 2.866954 4.325158 12 C 3.514792 2.536743 3.496511 3.225614 4.641044 13 H 4.080855 2.854349 4.362328 3.125865 5.545861 14 C 3.542525 3.506704 2.935933 4.479842 3.578542 15 H 3.159290 3.516328 2.592704 4.454293 2.961368 16 H 4.645339 4.599146 3.973256 5.523701 4.463913 17 C 3.486561 2.919801 3.434146 3.603521 4.377203 18 H 4.566682 3.928133 4.533711 4.439835 5.424001 19 H 2.991859 2.499923 3.330236 2.951585 4.234214 20 C 4.608123 3.806994 4.186572 4.622516 5.212862 21 C 4.611630 4.191260 3.806264 5.225394 4.613612 22 H 5.570298 5.230823 4.623337 6.284902 5.278205 23 H 5.569967 4.624734 5.233384 5.283703 6.281969 6 7 8 9 10 6 C 0.000000 7 H 1.118041 0.000000 8 C 1.533692 2.191640 0.000000 9 H 2.175535 2.494741 1.121243 0.000000 10 C 2.519290 3.499703 1.543613 2.214619 0.000000 11 H 3.289530 4.193928 2.213226 2.361338 1.120614 12 C 2.574875 3.692751 2.513998 3.299024 1.538305 13 H 3.693632 4.811287 3.498169 4.209753 2.197599 14 C 1.524517 2.181002 2.490691 3.464013 2.941528 15 H 2.176774 2.505075 2.766315 3.768021 3.381658 16 H 2.159966 2.500843 3.460745 4.310004 3.944000 17 C 2.500699 3.478539 2.904573 3.940842 2.484985 18 H 3.284412 4.187828 3.940013 4.921055 3.462285 19 H 3.234060 4.140965 3.257162 4.354918 2.698823 20 C 2.387258 3.355777 2.835333 3.277836 2.439731 21 C 1.498859 2.192170 2.438007 2.736328 2.829076 22 H 2.249325 2.476300 3.270850 3.289008 3.837793 23 H 3.440209 4.335467 3.853578 4.155451 3.278655 11 12 13 14 15 11 H 0.000000 12 C 2.193801 0.000000 13 H 2.523323 1.119136 0.000000 14 C 3.965273 2.504858 3.487453 0.000000 15 H 4.469469 3.295126 4.214255 1.122551 0.000000 16 H 4.900382 3.237471 4.139353 1.119120 1.808341 17 C 3.471215 1.531105 2.195730 1.526964 2.187985 18 H 4.332748 2.174139 2.495986 2.184938 2.907244 19 H 3.724393 2.173048 2.545409 2.184222 2.306185 20 C 2.740657 1.501362 2.189839 2.813560 3.849950 21 C 3.255419 2.391636 3.356608 2.427501 3.415777 22 H 4.114654 3.444678 4.335854 3.262579 4.207909 23 H 3.307955 2.252902 2.472952 3.819601 4.886179 16 17 18 19 20 16 H 0.000000 17 C 2.185815 0.000000 18 H 2.310173 1.117211 0.000000 19 H 2.954743 1.122252 1.809772 0.000000 20 C 3.186706 2.448595 2.761319 3.423930 0.000000 21 C 2.679809 2.841169 3.293551 3.840813 1.343474 22 H 3.240589 3.857126 4.170376 4.887811 2.176944 23 H 4.035182 3.283846 3.320223 4.235333 1.094139 21 22 23 21 C 0.000000 22 H 1.093405 0.000000 23 H 2.175401 2.634540 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 8 0 2.150122 0.029943 0.131789 2 6 0 1.426556 -1.123642 -0.164020 3 6 0 1.383631 1.151846 -0.178293 4 8 0 2.007122 -2.174281 0.040580 5 8 0 1.910845 2.228246 0.042043 6 6 0 -1.150794 1.269140 -0.066509 7 1 0 -1.195699 2.385796 -0.099360 8 6 0 0.078832 0.758403 -0.827677 9 1 0 0.052405 1.156499 -1.875536 10 6 0 0.103426 -0.784925 -0.811202 11 1 0 0.082455 -1.204511 -1.850088 12 6 0 -1.098677 -1.304450 -0.004092 13 1 0 -1.108654 -2.423443 0.010724 14 6 0 -1.079136 0.784970 1.377304 15 1 0 -0.185227 1.236828 1.884127 16 1 0 -1.990740 1.142107 1.919393 17 6 0 -0.998919 -0.739408 1.415435 18 1 0 -1.824763 -1.158935 2.040047 19 1 0 -0.025504 -1.063776 1.870078 20 6 0 -2.329577 -0.726001 -0.639993 21 6 0 -2.350779 0.616598 -0.683602 22 1 0 -3.144592 1.237786 -1.107303 23 1 0 -3.111774 -1.394807 -1.011485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054969 0.9026429 0.6743599 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.8132624008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 -0.021531 0.003023 0.021767 Ang= -3.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.158927214387 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9966 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 8 0.000495821 -0.000997521 0.006981518 2 6 -0.003342937 -0.002539507 -0.010913372 3 6 0.001824356 -0.004352736 -0.007342873 4 8 -0.005217978 0.002699846 0.004392784 5 8 0.003524870 -0.001650990 0.002835523 6 6 0.003176433 -0.003612508 -0.001825715 7 1 0.000536131 -0.000560983 -0.001371064 8 6 0.003503875 0.000197726 -0.000398879 9 1 -0.000592821 -0.001143261 0.000050728 10 6 -0.001123884 0.004834614 0.002798022 11 1 -0.000576640 0.000229918 0.000548357 12 6 -0.002712329 0.000093685 -0.001690812 13 1 0.000291800 -0.000652862 -0.000197721 14 6 -0.001872471 0.000484241 0.008627494 15 1 -0.000340343 0.000872147 -0.000613386 16 1 -0.000058804 0.000517421 0.001134827 17 6 0.001030776 -0.001324188 0.003044338 18 1 0.000204007 0.000790169 0.000473630 19 1 0.000470121 0.001019428 0.000482759 20 6 -0.000454301 0.002319170 -0.002699627 21 6 0.001193898 0.002669896 -0.004611435 22 1 -0.000124080 0.000623796 0.000202936 23 1 0.000164500 -0.000517503 0.000091967 ------------------------------------------------------------------- Cartesian Forces: Max 0.010913372 RMS 0.002863608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009011662 RMS 0.001555166 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.94D-04 DEPred=-1.82D-03 R= 1.61D-01 Trust test= 1.61D-01 RLast= 6.29D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00617 0.00630 0.00707 0.00974 Eigenvalues --- 0.01422 0.01759 0.02150 0.02486 0.02746 Eigenvalues --- 0.03398 0.03573 0.04183 0.04453 0.04617 Eigenvalues --- 0.04941 0.05019 0.05231 0.05252 0.05595 Eigenvalues --- 0.05681 0.06410 0.07702 0.07881 0.07948 Eigenvalues --- 0.08084 0.08785 0.09027 0.09362 0.10715 Eigenvalues --- 0.12375 0.15831 0.15984 0.16057 0.19072 Eigenvalues --- 0.22134 0.22929 0.24654 0.24904 0.24942 Eigenvalues --- 0.25261 0.26858 0.27245 0.28661 0.29536 Eigenvalues --- 0.30260 0.34049 0.34642 0.35430 0.36242 Eigenvalues --- 0.37163 0.37195 0.37214 0.37225 0.37230 Eigenvalues --- 0.37231 0.37257 0.37404 0.37967 0.47592 Eigenvalues --- 0.50558 0.80772 0.98307 RFO step: Lambda=-1.00933409D-03 EMin= 2.71618982D-03 Quartic linear search produced a step of -0.43679. Iteration 1 RMS(Cart)= 0.01662405 RMS(Int)= 0.00054127 Iteration 2 RMS(Cart)= 0.00040035 RMS(Int)= 0.00032672 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00032672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 0.00626 0.00527 0.00200 0.00683 2.64014 R2 2.63366 0.00535 0.00567 -0.00067 0.00493 2.63859 R3 2.30109 0.00630 0.00261 0.00047 0.00309 2.30418 R4 2.85608 0.00172 0.00142 -0.00363 -0.00244 2.85364 R5 2.30294 0.00414 0.00204 -0.00124 0.00080 2.30374 R6 2.85280 0.00230 0.00293 -0.00200 0.00133 2.85413 R7 2.11279 0.00080 -0.00126 0.00331 0.00205 2.11484 R8 2.89826 0.00245 -0.00009 0.00627 0.00631 2.90457 R9 2.88092 0.00901 0.01078 0.00482 0.01559 2.89651 R10 2.83243 0.00534 0.00001 0.02260 0.02249 2.85492 R11 2.11884 0.00020 -0.00243 0.00429 0.00186 2.12070 R12 2.91700 0.00575 0.00539 0.00150 0.00739 2.92440 R13 2.11765 -0.00024 -0.00097 0.00035 -0.00062 2.11703 R14 2.90698 0.00076 0.00227 -0.00454 -0.00228 2.90469 R15 2.11486 -0.00057 -0.00164 0.00093 -0.00071 2.11415 R16 2.89337 0.00502 0.00092 0.00927 0.01021 2.90358 R17 2.83716 0.00307 0.00231 0.00226 0.00452 2.84168 R18 2.12131 -0.00108 -0.00163 -0.00099 -0.00262 2.11869 R19 2.11483 0.00061 0.00064 -0.00038 0.00026 2.11509 R20 2.88554 0.00017 0.00034 -0.00197 -0.00161 2.88394 R21 2.11122 0.00092 -0.00147 0.00410 0.00263 2.11385 R22 2.12075 -0.00054 -0.00046 -0.00034 -0.00080 2.11995 R23 2.53880 0.00131 0.00014 0.00241 0.00234 2.54113 R24 2.06762 -0.00052 -0.00086 0.00015 -0.00071 2.06691 R25 2.06624 -0.00003 -0.00119 0.00211 0.00092 2.06716 A1 1.91092 0.00088 0.00179 -0.00021 0.00145 1.91237 A2 2.01644 0.00114 0.00348 -0.00233 0.00227 2.01871 A3 1.93901 -0.00084 -0.00144 0.00070 0.00003 1.93904 A4 2.32226 0.00000 -0.00048 0.00214 0.00280 2.32506 A5 2.01847 0.00097 0.00305 -0.00123 -0.00029 2.01817 A6 1.94042 -0.00135 -0.00181 0.00286 -0.00003 1.94038 A7 2.32114 0.00055 0.00013 0.00484 0.00283 2.32397 A8 1.92860 -0.00044 0.00004 -0.00608 -0.00621 1.92239 A9 1.92507 0.00081 0.00404 0.00392 0.00792 1.93299 A10 1.97204 -0.00026 -0.00083 -0.00039 -0.00138 1.97067 A11 1.90348 0.00002 -0.00223 0.00022 -0.00186 1.90162 A12 1.86770 -0.00036 0.00466 -0.01213 -0.00731 1.86039 A13 1.86427 0.00022 -0.00595 0.01469 0.00869 1.87296 A14 1.97434 0.00004 0.00194 -0.00104 0.00050 1.97484 A15 1.90694 -0.00093 -0.00563 0.00078 -0.00490 1.90204 A16 1.81544 0.00109 0.00023 -0.00043 0.00020 1.81564 A17 1.90359 0.00062 0.00303 0.00451 0.00751 1.91110 A18 1.91817 -0.00096 0.00188 -0.00628 -0.00413 1.91404 A19 1.94479 0.00013 -0.00177 0.00225 0.00034 1.94513 A20 1.81583 0.00038 0.00060 0.00086 0.00151 1.81734 A21 1.90652 -0.00075 0.00335 -0.00774 -0.00429 1.90223 A22 1.96466 0.00040 0.00410 -0.00064 0.00307 1.96773 A23 1.94353 0.00027 0.00152 -0.00057 0.00087 1.94440 A24 1.90796 0.00020 -0.00359 0.00673 0.00355 1.91151 A25 1.92339 -0.00044 -0.00555 0.00129 -0.00432 1.91907 A26 1.93007 -0.00045 0.00301 -0.00782 -0.00489 1.92519 A27 1.88693 0.00043 -0.00019 0.00426 0.00407 1.89099 A28 1.86328 -0.00019 -0.00847 0.00623 -0.00212 1.86115 A29 1.93617 -0.00021 -0.00252 0.00443 0.00190 1.93807 A30 1.96441 -0.00029 -0.00046 -0.00088 -0.00145 1.96296 A31 1.87960 0.00076 0.00858 -0.00591 0.00273 1.88233 A32 1.91472 0.00043 0.00626 -0.00945 -0.00333 1.91138 A33 1.89559 0.00077 0.00358 -0.00137 0.00216 1.89774 A34 1.92109 -0.00075 -0.00204 -0.00129 -0.00298 1.91811 A35 1.87707 -0.00020 -0.00063 0.00191 0.00140 1.87847 A36 1.92702 0.00034 -0.00378 0.00753 0.00369 1.93071 A37 1.92760 -0.00054 -0.00324 0.00251 -0.00089 1.92670 A38 1.91967 0.00069 0.00021 0.00290 0.00352 1.92319 A39 1.90879 0.00004 0.00522 -0.00650 -0.00142 1.90737 A40 1.90228 0.00001 -0.00307 0.00715 0.00401 1.90629 A41 1.92837 -0.00043 0.00221 -0.00363 -0.00150 1.92687 A42 1.92221 -0.00014 -0.00390 0.00326 -0.00077 1.92144 A43 1.88193 -0.00018 -0.00076 -0.00322 -0.00394 1.87799 A44 1.99514 0.00044 0.00123 -0.00348 -0.00208 1.99305 A45 2.08795 -0.00013 -0.00020 0.00113 0.00084 2.08879 A46 2.20007 -0.00031 -0.00102 0.00228 0.00117 2.20125 A47 1.99224 -0.00043 0.00011 -0.00061 -0.00039 1.99185 A48 2.08683 0.00071 0.00006 0.00337 0.00339 2.09022 A49 2.20407 -0.00028 -0.00023 -0.00276 -0.00305 2.20102 D1 3.11631 0.00053 0.02087 -0.02197 -0.00146 3.11485 D2 0.07212 -0.00208 -0.04688 -0.02664 -0.07349 -0.00137 D3 3.13782 -0.00011 -0.00986 -0.02105 -0.03047 3.10735 D4 -0.07794 0.00180 0.02273 0.05478 0.07747 -0.00046 D5 -0.03749 0.00156 0.05060 -0.01065 0.04004 0.00254 D6 2.03946 0.00171 0.05433 -0.01455 0.03980 2.07926 D7 -2.10120 0.00088 0.05245 -0.01889 0.03329 -2.06791 D8 -3.05871 -0.00174 -0.03296 -0.01605 -0.04897 -3.10767 D9 -0.98175 -0.00159 -0.02923 -0.01996 -0.04920 -1.03095 D10 1.16077 -0.00242 -0.03111 -0.02430 -0.05571 1.10507 D11 2.13246 -0.00123 0.01265 -0.06739 -0.05433 2.07813 D12 -2.02668 -0.00107 0.01379 -0.06175 -0.04790 -2.07458 D13 0.05173 -0.00078 0.00920 -0.05900 -0.04973 0.00200 D14 -1.10059 0.00112 0.05283 0.02573 0.07888 -1.02171 D15 1.02347 0.00128 0.05396 0.03136 0.08530 1.10877 D16 3.10188 0.00157 0.04937 0.03412 0.08347 -3.09784 D17 1.15180 -0.00027 0.01983 -0.01744 0.00210 1.15390 D18 -0.97413 0.00045 0.02355 -0.02098 0.00263 -0.97150 D19 -3.11090 0.00050 0.02255 -0.02268 -0.00001 -3.11092 D20 -0.96707 -0.00101 0.01624 -0.01861 -0.00259 -0.96966 D21 -3.09300 -0.00030 0.01996 -0.02214 -0.00206 -3.09506 D22 1.05341 -0.00025 0.01896 -0.02384 -0.00471 1.04871 D23 -2.97769 -0.00109 0.02188 -0.02953 -0.00800 -2.98568 D24 1.17957 -0.00038 0.02561 -0.03306 -0.00747 1.17210 D25 -0.95720 -0.00033 0.02460 -0.03476 -0.01011 -0.96732 D26 -1.00446 -0.00019 0.01953 -0.03531 -0.01573 -1.02019 D27 1.04267 0.00025 0.02449 -0.03913 -0.01468 1.02799 D28 -3.12825 -0.00040 0.02151 -0.03770 -0.01625 3.13869 D29 1.11655 -0.00020 0.02068 -0.04022 -0.01964 1.09691 D30 -3.11950 0.00024 0.02565 -0.04405 -0.01859 -3.13809 D31 -1.00724 -0.00041 0.02266 -0.04262 -0.02016 -1.02739 D32 3.12938 -0.00049 0.02194 -0.04659 -0.02456 3.10482 D33 -1.10667 -0.00005 0.02690 -0.05041 -0.02351 -1.13019 D34 1.00559 -0.00070 0.02392 -0.04898 -0.02508 0.98051 D35 -3.12630 -0.00045 0.00116 -0.01582 -0.01462 -3.14092 D36 0.00605 -0.00069 -0.00331 -0.01565 -0.01896 -0.01291 D37 1.03027 0.00051 -0.00161 0.00040 -0.00105 1.02921 D38 -2.12058 0.00026 -0.00608 0.00056 -0.00539 -2.12596 D39 -1.00644 0.00055 0.00165 -0.00114 0.00044 -1.00600 D40 2.12590 0.00031 -0.00282 -0.00098 -0.00390 2.12201 D41 -0.00814 -0.00045 -0.03442 0.03992 0.00554 -0.00261 D42 -2.05964 0.00008 -0.03947 0.04882 0.00931 -2.05034 D43 2.09416 0.00033 -0.03108 0.04299 0.01176 2.10592 D44 -2.12676 -0.00064 -0.03783 0.04461 0.00694 -2.11981 D45 2.10493 -0.00010 -0.04288 0.05351 0.01071 2.11564 D46 -0.02445 0.00015 -0.03449 0.04768 0.01316 -0.01129 D47 2.04424 -0.00086 -0.04176 0.04168 0.00005 2.04429 D48 -0.00726 -0.00032 -0.04681 0.05058 0.00382 -0.00344 D49 -2.13664 -0.00008 -0.03842 0.04475 0.00627 -2.13037 D50 -1.14525 0.00058 0.02116 -0.02181 -0.00053 -1.14577 D51 0.97759 0.00033 0.01978 -0.01842 0.00140 0.97899 D52 2.99558 0.00133 0.02534 -0.02004 0.00549 3.00107 D53 3.12922 -0.00025 0.02030 -0.02669 -0.00642 3.12281 D54 -1.03113 -0.00050 0.01892 -0.02331 -0.00448 -1.03562 D55 0.98686 0.00050 0.02448 -0.02492 -0.00039 0.98646 D56 0.98778 -0.00042 0.02428 -0.03128 -0.00703 0.98075 D57 3.11061 -0.00068 0.02291 -0.02790 -0.00509 3.10551 D58 -1.15459 0.00032 0.02846 -0.02951 -0.00100 -1.15559 D59 1.08698 0.00033 0.02320 -0.04334 -0.02003 1.06695 D60 -3.07548 0.00027 0.02949 -0.05017 -0.02057 -3.09604 D61 -1.02200 0.00007 0.02977 -0.05364 -0.02382 -1.04582 D62 -3.07715 -0.00007 0.02524 -0.04751 -0.02225 -3.09940 D63 -0.95642 -0.00014 0.03153 -0.05434 -0.02279 -0.97921 D64 1.09705 -0.00033 0.03181 -0.05781 -0.02604 1.07101 D65 -0.92032 -0.00005 0.02883 -0.04975 -0.02101 -0.94133 D66 1.20041 -0.00012 0.03512 -0.05658 -0.02155 1.17886 D67 -3.02930 -0.00031 0.03539 -0.06005 -0.02480 -3.05410 D68 -1.01431 -0.00082 -0.00293 -0.00726 -0.01033 -1.02465 D69 2.13404 -0.00059 -0.00668 0.00370 -0.00308 2.13096 D70 -3.13506 0.00004 -0.00076 -0.00121 -0.00199 -3.13705 D71 0.01329 0.00027 -0.00450 0.00976 0.00526 0.01856 D72 1.00858 -0.00004 -0.00331 -0.00210 -0.00535 1.00323 D73 -2.12625 0.00019 -0.00705 0.00886 0.00190 -2.12435 D74 -0.05778 0.00025 -0.03588 0.06463 0.02867 -0.02911 D75 -2.16678 0.00003 -0.04401 0.07320 0.02913 -2.13765 D76 2.03917 0.00061 -0.04199 0.07740 0.03541 2.07458 D77 -2.17423 -0.00001 -0.03990 0.07239 0.03240 -2.14184 D78 1.99995 -0.00023 -0.04803 0.08095 0.03285 2.03280 D79 -0.07728 0.00035 -0.04600 0.08516 0.03913 -0.03815 D80 2.03519 0.00037 -0.03478 0.06369 0.02888 2.06407 D81 -0.07381 0.00015 -0.04292 0.07226 0.02934 -0.04447 D82 -2.15105 0.00073 -0.04089 0.07646 0.03562 -2.11543 D83 -0.01760 0.00020 -0.00596 0.01620 0.01027 -0.00733 D84 3.13397 0.00046 -0.00114 0.01599 0.01488 -3.13433 D85 3.11672 -0.00005 -0.00194 0.00441 0.00247 3.11919 D86 -0.01489 0.00021 0.00288 0.00420 0.00708 -0.00781 Item Value Threshold Converged? Maximum Force 0.009012 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.064689 0.001800 NO RMS Displacement 0.016650 0.001200 NO Predicted change in Energy=-1.033054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.986400 -1.711885 1.174717 2 6 0 3.224577 -0.637679 0.708246 3 6 0 5.268283 -1.649930 0.624676 4 8 0 2.070144 -0.599955 1.098889 5 8 0 6.041149 -2.519410 0.989165 6 6 0 6.499658 0.529721 0.175537 7 1 0 7.508782 0.050946 0.105663 8 6 0 5.413574 -0.454612 -0.287041 9 1 0 5.649936 -0.813037 -1.323892 10 6 0 4.028360 0.232797 -0.227995 11 1 0 3.533153 0.241684 -1.232847 12 6 0 4.190308 1.670982 0.289752 13 1 0 3.198115 2.187031 0.319216 14 6 0 6.201060 0.959608 1.616166 15 1 0 6.250053 0.065967 2.291455 16 1 0 6.991848 1.678888 1.947880 17 6 0 4.823795 1.613020 1.688392 18 1 0 4.905197 2.649818 2.100328 19 1 0 4.154951 1.027609 2.372822 20 6 0 5.165449 2.352426 -0.630037 21 6 0 6.369261 1.756834 -0.696006 22 1 0 7.221251 2.089821 -1.295867 23 1 0 4.865218 3.260199 -1.161189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.397100 0.000000 3 C 1.396283 2.282185 0.000000 4 O 2.216794 1.219320 3.399326 0.000000 5 O 2.215518 3.398957 1.219086 4.411941 0.000000 6 C 3.512781 3.517493 2.543401 4.663619 3.188953 7 H 4.081376 4.380836 2.860453 5.566772 3.088892 8 C 2.398812 2.411601 1.510338 3.622217 2.507178 9 H 3.133420 3.169022 2.154754 4.327838 2.900860 10 C 2.398156 1.510080 2.410211 2.507730 3.620420 11 H 3.133405 2.153216 3.168480 2.878497 4.341776 12 C 3.502647 2.537260 3.507515 3.210445 4.634024 13 H 4.068762 2.851496 4.370489 3.106042 5.539158 14 C 3.498068 3.497871 2.943266 4.445704 3.538682 15 H 3.087393 3.486427 2.585793 4.397421 2.902374 16 H 4.596503 4.592984 3.975245 5.489725 4.410065 17 C 3.467000 2.929818 3.460621 3.581532 4.364384 18 H 4.552516 3.945885 4.560396 4.427351 5.407956 19 H 2.994778 2.531718 3.385961 2.935693 4.248952 20 C 4.600644 3.807718 4.195680 4.613746 5.208018 21 C 4.605394 4.194598 3.816071 5.220969 4.608007 22 H 5.569652 5.237282 4.635548 6.285193 5.278165 23 H 5.563309 4.623845 5.240338 5.274579 6.277796 6 7 8 9 10 6 C 0.000000 7 H 1.119124 0.000000 8 C 1.537033 2.190822 0.000000 9 H 2.184792 2.499081 1.122227 0.000000 10 C 2.521570 3.501105 1.547526 2.219069 0.000000 11 H 3.296462 4.199240 2.217061 2.366748 1.120284 12 C 2.578492 3.697387 2.519370 3.302228 1.537097 13 H 3.696960 4.815633 3.500584 4.208520 2.192665 14 C 1.532767 2.194862 2.498470 3.477061 2.941056 15 H 2.180477 2.522361 2.760316 3.768756 3.363240 16 H 2.168879 2.512206 3.469531 4.326073 3.950680 17 C 2.504154 3.486296 2.919808 3.955011 2.492042 18 H 3.277490 4.184672 3.949110 4.926590 3.468706 19 H 3.251708 4.164380 3.294843 4.391885 2.722499 20 C 2.398191 3.365899 2.838781 3.276633 2.438737 21 C 1.510761 2.202552 2.443581 2.741516 2.832233 22 H 2.262662 2.490778 3.280178 3.300970 3.844924 23 H 3.451630 4.346568 3.855471 4.151327 3.276637 11 12 13 14 15 11 H 0.000000 12 C 2.189304 0.000000 13 H 2.511081 1.118760 0.000000 14 C 3.968629 2.511683 3.493756 0.000000 15 H 4.453440 3.290203 4.207490 1.121165 0.000000 16 H 4.913771 3.255469 4.159708 1.119260 1.808263 17 C 3.475623 1.536509 2.201583 1.526114 2.188897 18 H 4.334936 2.178847 2.510112 2.184144 2.919153 19 H 3.742347 2.180450 2.545013 2.182594 2.306692 20 C 2.735508 1.503754 2.190626 2.838637 3.865149 21 C 3.259967 2.393099 3.357368 2.451530 3.434846 22 H 4.125730 3.446190 4.336308 3.286047 4.231795 23 H 3.300147 2.255292 2.474373 3.845893 4.903227 16 17 18 19 20 16 H 0.000000 17 C 2.184519 0.000000 18 H 2.306525 1.118601 0.000000 19 H 2.941551 1.121830 1.807950 0.000000 20 C 3.230331 2.457348 2.758816 3.434153 0.000000 21 C 2.717320 2.845084 3.280303 3.853913 1.344710 22 H 3.277711 3.857581 4.148716 4.897935 2.176835 23 H 4.085268 3.291660 3.318382 4.240068 1.093761 21 22 23 21 C 0.000000 22 H 1.093892 0.000000 23 H 2.176844 2.634163 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 8 0 2.137557 0.021469 0.139372 2 6 0 1.421685 -1.132044 -0.190513 3 6 0 1.398045 1.149821 -0.220564 4 8 0 1.981368 -2.188050 0.051039 5 8 0 1.906795 2.223260 0.053428 6 6 0 -1.136863 1.278108 -0.057259 7 1 0 -1.173663 2.395969 -0.095584 8 6 0 0.078314 0.761207 -0.843789 9 1 0 0.040302 1.155651 -1.893724 10 6 0 0.093771 -0.786071 -0.820820 11 1 0 0.060402 -1.210726 -1.856962 12 6 0 -1.103201 -1.299627 -0.004618 13 1 0 -1.115776 -2.418281 0.004205 14 6 0 -1.037712 0.787318 1.391420 15 1 0 -0.120730 1.218709 1.871062 16 1 0 -1.925950 1.162627 1.959680 17 6 0 -0.992987 -0.737848 1.421256 18 1 0 -1.831372 -1.140459 2.042772 19 1 0 -0.031385 -1.086226 1.882187 20 6 0 -2.336935 -0.715965 -0.635898 21 6 0 -2.355427 0.628193 -0.669723 22 1 0 -3.156571 1.251851 -1.076930 23 1 0 -3.123153 -1.381100 -1.004366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2972526 0.9057874 0.6764842 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.6225977921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000391 -0.002473 0.002812 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159658930938 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9966 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 8 -0.001587703 -0.001940599 -0.000201720 2 6 -0.001142758 -0.000495113 -0.001361399 3 6 0.003061340 0.003862746 0.003886598 4 8 -0.001426255 0.000594093 0.000989146 5 8 0.001169618 -0.003070792 -0.001111696 6 6 -0.000001912 0.001849820 -0.003628253 7 1 -0.000475391 0.000830500 -0.000497895 8 6 0.000985884 -0.000352848 -0.002447908 9 1 -0.000433125 0.000381684 0.000584307 10 6 -0.000216134 0.001386035 0.000282332 11 1 -0.000072586 0.000236478 -0.000222068 12 6 -0.000142001 -0.000024841 0.000293729 13 1 0.000369957 -0.000237951 0.000389183 14 6 -0.000648492 0.000661310 -0.000087152 15 1 -0.000362397 0.000357626 -0.000357859 16 1 -0.000121352 0.000113101 0.000535611 17 6 -0.000167703 -0.000408371 0.000042702 18 1 0.000042685 0.000172831 -0.000250359 19 1 0.000039512 0.000623001 -0.000264937 20 6 0.001524816 -0.000644843 0.000621625 21 6 -0.000046572 -0.002902091 0.002146005 22 1 -0.000448392 -0.000465724 0.000637061 23 1 0.000098960 -0.000526052 0.000022947 ------------------------------------------------------------------- Cartesian Forces: Max 0.003886598 RMS 0.001275399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004625351 RMS 0.000672383 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -7.32D-04 DEPred=-1.03D-03 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 4.0363D+00 8.1880D-01 Trust test= 7.08D-01 RLast= 2.73D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00619 0.00660 0.00795 0.00977 Eigenvalues --- 0.01417 0.01757 0.02146 0.02705 0.02914 Eigenvalues --- 0.03320 0.03557 0.03951 0.04412 0.04607 Eigenvalues --- 0.04940 0.05026 0.05190 0.05284 0.05570 Eigenvalues --- 0.05693 0.06387 0.07655 0.07898 0.07965 Eigenvalues --- 0.08082 0.08719 0.09024 0.09400 0.10828 Eigenvalues --- 0.12347 0.15824 0.16019 0.16080 0.19198 Eigenvalues --- 0.22100 0.22939 0.24692 0.24865 0.25086 Eigenvalues --- 0.26202 0.26915 0.27050 0.28724 0.29967 Eigenvalues --- 0.30237 0.33600 0.34994 0.35779 0.36646 Eigenvalues --- 0.37147 0.37181 0.37220 0.37225 0.37230 Eigenvalues --- 0.37239 0.37325 0.37420 0.38318 0.46160 Eigenvalues --- 0.49449 0.80862 0.94233 RFO step: Lambda=-7.73878335D-04 EMin= 2.81305988D-03 Quartic linear search produced a step of -0.20662. Iteration 1 RMS(Cart)= 0.01308341 RMS(Int)= 0.00051128 Iteration 2 RMS(Cart)= 0.00040102 RMS(Int)= 0.00029624 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64014 0.00187 -0.00141 0.01187 0.01037 2.65051 R2 2.63859 0.00252 -0.00102 0.01187 0.01106 2.64966 R3 2.30418 0.00169 -0.00064 0.00511 0.00447 2.30865 R4 2.85364 0.00133 0.00050 0.00441 0.00464 2.85828 R5 2.30374 0.00260 -0.00017 0.00447 0.00431 2.30805 R6 2.85413 0.00109 -0.00027 0.00494 0.00490 2.85902 R7 2.11484 -0.00075 -0.00042 -0.00075 -0.00117 2.11366 R8 2.90457 -0.00079 -0.00130 0.00168 0.00041 2.90498 R9 2.89651 0.00090 -0.00322 0.01967 0.01644 2.91295 R10 2.85492 -0.00463 -0.00465 -0.00200 -0.00665 2.84827 R11 2.12070 -0.00075 -0.00038 -0.00148 -0.00187 2.11883 R12 2.92440 0.00112 -0.00153 0.00996 0.00839 2.93279 R13 2.11703 0.00023 0.00013 -0.00021 -0.00008 2.11695 R14 2.90469 -0.00022 0.00047 -0.00074 -0.00027 2.90442 R15 2.11415 -0.00043 0.00015 -0.00185 -0.00170 2.11245 R16 2.90358 -0.00113 -0.00211 0.00304 0.00094 2.90452 R17 2.84168 -0.00042 -0.00093 0.00382 0.00285 2.84453 R18 2.11869 -0.00052 0.00054 -0.00286 -0.00232 2.11638 R19 2.11509 0.00015 -0.00005 0.00061 0.00055 2.11565 R20 2.88394 -0.00053 0.00033 -0.00197 -0.00163 2.88231 R21 2.11385 0.00007 -0.00054 0.00115 0.00060 2.11445 R22 2.11995 -0.00051 0.00016 -0.00210 -0.00193 2.11802 R23 2.54113 -0.00107 -0.00048 -0.00017 -0.00070 2.54043 R24 2.06691 -0.00047 0.00015 -0.00169 -0.00154 2.06537 R25 2.06716 -0.00084 -0.00019 -0.00163 -0.00182 2.06533 A1 1.91237 0.00024 -0.00030 0.00277 0.00330 1.91567 A2 2.01871 0.00046 -0.00047 0.00478 0.00387 2.02258 A3 1.93904 -0.00050 -0.00001 -0.00334 -0.00364 1.93541 A4 2.32506 0.00004 -0.00058 0.00063 -0.00039 2.32467 A5 2.01817 0.00053 0.00006 0.00484 0.00253 2.02070 A6 1.94038 -0.00055 0.00001 -0.00357 -0.00466 1.93572 A7 2.32397 0.00008 -0.00059 0.00222 -0.00072 2.32325 A8 1.92239 -0.00011 0.00128 -0.00026 0.00101 1.92340 A9 1.93299 0.00052 -0.00164 0.00681 0.00519 1.93818 A10 1.97067 -0.00043 0.00028 -0.00417 -0.00389 1.96678 A11 1.90162 0.00001 0.00038 -0.00536 -0.00499 1.89664 A12 1.86039 0.00040 0.00151 -0.00055 0.00100 1.86139 A13 1.87296 -0.00039 -0.00180 0.00317 0.00138 1.87434 A14 1.97484 -0.00014 -0.00010 -0.00406 -0.00433 1.97050 A15 1.90204 0.00004 0.00101 -0.00087 0.00011 1.90215 A16 1.81564 0.00039 -0.00004 0.00202 0.00224 1.81789 A17 1.91110 -0.00005 -0.00155 0.00726 0.00575 1.91685 A18 1.91404 -0.00009 0.00085 -0.00233 -0.00152 1.91252 A19 1.94513 -0.00014 -0.00007 -0.00252 -0.00265 1.94248 A20 1.81734 0.00041 -0.00031 0.00205 0.00169 1.81903 A21 1.90223 -0.00033 0.00089 -0.00585 -0.00495 1.89728 A22 1.96773 0.00038 -0.00064 0.01266 0.01199 1.97972 A23 1.94440 -0.00007 -0.00018 0.00036 0.00015 1.94456 A24 1.91151 -0.00053 -0.00073 0.00078 0.00007 1.91157 A25 1.91907 0.00014 0.00089 -0.00923 -0.00831 1.91076 A26 1.92519 -0.00011 0.00101 -0.00124 -0.00024 1.92494 A27 1.89099 0.00080 -0.00084 0.00873 0.00787 1.89887 A28 1.86115 -0.00043 0.00044 -0.00662 -0.00616 1.85500 A29 1.93807 -0.00040 -0.00039 -0.00133 -0.00173 1.93635 A30 1.96296 0.00066 0.00030 0.00070 0.00098 1.96394 A31 1.88233 -0.00051 -0.00056 -0.00004 -0.00058 1.88174 A32 1.91138 0.00010 0.00069 -0.00127 -0.00059 1.91079 A33 1.89774 0.00013 -0.00045 0.00740 0.00696 1.90471 A34 1.91811 0.00022 0.00062 0.00092 0.00152 1.91963 A35 1.87847 0.00004 -0.00029 -0.00029 -0.00059 1.87788 A36 1.93071 -0.00016 -0.00076 -0.00380 -0.00454 1.92617 A37 1.92670 -0.00033 0.00018 -0.00279 -0.00264 1.92406 A38 1.92319 -0.00032 -0.00073 -0.00053 -0.00125 1.92194 A39 1.90737 0.00016 0.00029 -0.00167 -0.00139 1.90598 A40 1.90629 -0.00021 -0.00083 0.00268 0.00186 1.90815 A41 1.92687 -0.00011 0.00031 -0.00140 -0.00110 1.92577 A42 1.92144 0.00057 0.00016 0.00320 0.00336 1.92481 A43 1.87799 -0.00008 0.00081 -0.00230 -0.00148 1.87651 A44 1.99305 0.00020 0.00043 0.00126 0.00168 1.99474 A45 2.08879 -0.00005 -0.00017 0.00002 -0.00015 2.08863 A46 2.20125 -0.00015 -0.00024 -0.00124 -0.00148 2.19977 A47 1.99185 0.00067 0.00008 0.00091 0.00101 1.99286 A48 2.09022 -0.00068 -0.00070 -0.00024 -0.00095 2.08927 A49 2.20102 0.00001 0.00063 -0.00075 -0.00013 2.20089 D1 3.11485 0.00074 0.00030 0.07284 0.07323 -3.09511 D2 -0.00137 0.00042 0.01518 0.00239 0.01758 0.01621 D3 3.10735 0.00075 0.00630 0.06692 0.07324 -3.10260 D4 -0.00046 -0.00085 -0.01601 -0.02260 -0.03857 -0.03903 D5 0.00254 0.00015 -0.00827 0.01755 0.00927 0.01182 D6 2.07926 0.00013 -0.00822 0.01625 0.00799 2.08725 D7 -2.06791 0.00033 -0.00688 0.00882 0.00186 -2.06604 D8 -3.10767 -0.00025 0.01012 -0.06966 -0.05947 3.11605 D9 -1.03095 -0.00026 0.01017 -0.07095 -0.06076 -1.09171 D10 1.10507 -0.00006 0.01151 -0.07838 -0.06688 1.03819 D11 2.07813 0.00097 0.01122 0.02872 0.03990 2.11803 D12 -2.07458 0.00084 0.00990 0.03465 0.04441 -2.03016 D13 0.00200 0.00091 0.01028 0.03238 0.04258 0.04458 D14 -1.02171 -0.00101 -0.01630 -0.08195 -0.09815 -1.11986 D15 1.10877 -0.00114 -0.01763 -0.07602 -0.09363 1.01514 D16 -3.09784 -0.00108 -0.01725 -0.07829 -0.09546 3.08988 D17 1.15390 -0.00009 -0.00043 0.01022 0.00964 1.16355 D18 -0.97150 -0.00001 -0.00054 0.00886 0.00831 -0.96319 D19 -3.11092 0.00026 0.00000 0.00878 0.00886 -3.10206 D20 -0.96966 -0.00067 0.00054 0.00541 0.00580 -0.96387 D21 -3.09506 -0.00058 0.00043 0.00405 0.00446 -3.09060 D22 1.04871 -0.00032 0.00097 0.00397 0.00501 1.05371 D23 -2.98568 -0.00043 0.00165 0.00465 0.00613 -2.97956 D24 1.17210 -0.00035 0.00154 0.00328 0.00480 1.17690 D25 -0.96732 -0.00008 0.00209 0.00321 0.00534 -0.96198 D26 -1.02019 -0.00037 0.00325 -0.01693 -0.01369 -1.03389 D27 1.02799 -0.00018 0.00303 -0.01374 -0.01072 1.01726 D28 3.13869 -0.00037 0.00336 -0.01198 -0.00865 3.13003 D29 1.09691 -0.00017 0.00406 -0.01645 -0.01242 1.08449 D30 -3.13809 0.00002 0.00384 -0.01326 -0.00945 3.13564 D31 -1.02739 -0.00018 0.00416 -0.01150 -0.00738 -1.03478 D32 3.10482 0.00010 0.00507 -0.01813 -0.01305 3.09177 D33 -1.13019 0.00028 0.00486 -0.01495 -0.01008 -1.14027 D34 0.98051 0.00009 0.00518 -0.01318 -0.00801 0.97251 D35 -3.14092 0.00001 0.00302 -0.00240 0.00058 -3.14034 D36 -0.01291 0.00000 0.00392 -0.00826 -0.00436 -0.01727 D37 1.02921 0.00014 0.00022 0.00080 0.00100 1.03022 D38 -2.12596 0.00013 0.00111 -0.00505 -0.00394 -2.12990 D39 -1.00600 0.00012 -0.00009 0.00572 0.00560 -1.00041 D40 2.12201 0.00011 0.00080 -0.00014 0.00065 2.12266 D41 -0.00261 -0.00061 -0.00114 -0.02866 -0.02989 -0.03250 D42 -2.05034 -0.00042 -0.00192 -0.02310 -0.02509 -2.07543 D43 2.10592 -0.00020 -0.00243 -0.01224 -0.01478 2.09114 D44 -2.11981 -0.00062 -0.00143 -0.02384 -0.02529 -2.14511 D45 2.11564 -0.00043 -0.00221 -0.01828 -0.02049 2.09514 D46 -0.01129 -0.00021 -0.00272 -0.00742 -0.01018 -0.02147 D47 2.04429 -0.00041 -0.00001 -0.02975 -0.02976 2.01452 D48 -0.00344 -0.00022 -0.00079 -0.02420 -0.02497 -0.02841 D49 -2.13037 0.00001 -0.00129 -0.01333 -0.01465 -2.14502 D50 -1.14577 0.00012 0.00011 0.01245 0.01260 -1.13317 D51 0.97899 0.00008 -0.00029 0.01563 0.01539 0.99438 D52 3.00107 -0.00034 -0.00114 0.01649 0.01540 3.01647 D53 3.12281 -0.00028 0.00133 0.00194 0.00328 3.12608 D54 -1.03562 -0.00032 0.00093 0.00512 0.00606 -1.02955 D55 0.98646 -0.00075 0.00008 0.00598 0.00608 0.99254 D56 0.98075 0.00006 0.00145 0.00701 0.00844 0.98919 D57 3.10551 0.00001 0.00105 0.01019 0.01123 3.11674 D58 -1.15559 -0.00041 0.00021 0.01105 0.01124 -1.14435 D59 1.06695 0.00013 0.00414 -0.01178 -0.00762 1.05933 D60 -3.09604 -0.00011 0.00425 -0.01493 -0.01066 -3.10671 D61 -1.04582 -0.00023 0.00492 -0.01712 -0.01218 -1.05800 D62 -3.09940 0.00028 0.00460 -0.00845 -0.00384 -3.10325 D63 -0.97921 0.00003 0.00471 -0.01160 -0.00689 -0.98610 D64 1.07101 -0.00009 0.00538 -0.01379 -0.00841 1.06260 D65 -0.94133 0.00049 0.00434 -0.00847 -0.00412 -0.94545 D66 1.17886 0.00025 0.00445 -0.01161 -0.00717 1.17169 D67 -3.05410 0.00013 0.00512 -0.01381 -0.00869 -3.06279 D68 -1.02465 -0.00013 0.00213 -0.00475 -0.00260 -1.02725 D69 2.13096 -0.00017 0.00064 -0.00752 -0.00688 2.12407 D70 -3.13705 -0.00011 0.00041 0.00075 0.00118 -3.13587 D71 0.01856 -0.00014 -0.00109 -0.00202 -0.00311 0.01545 D72 1.00323 0.00033 0.00110 0.00201 0.00313 1.00637 D73 -2.12435 0.00029 -0.00039 -0.00076 -0.00116 -2.12550 D74 -0.02911 0.00023 -0.00592 0.01506 0.00912 -0.01999 D75 -2.13765 0.00032 -0.00602 0.01840 0.01238 -2.12527 D76 2.07458 0.00013 -0.00732 0.02011 0.01280 2.08738 D77 -2.14184 0.00006 -0.00669 0.01851 0.01180 -2.13004 D78 2.03280 0.00015 -0.00679 0.02185 0.01507 2.04787 D79 -0.03815 -0.00004 -0.00809 0.02356 0.01548 -0.02267 D80 2.06407 0.00032 -0.00597 0.02305 0.01706 2.08113 D81 -0.04447 0.00041 -0.00606 0.02640 0.02032 -0.02415 D82 -2.11543 0.00022 -0.00736 0.02811 0.02074 -2.09469 D83 -0.00733 0.00015 -0.00212 0.00200 -0.00013 -0.00747 D84 -3.13433 0.00016 -0.00308 0.00828 0.00519 -3.12914 D85 3.11919 0.00019 -0.00051 0.00499 0.00449 3.12368 D86 -0.00781 0.00020 -0.00146 0.01128 0.00981 0.00200 Item Value Threshold Converged? Maximum Force 0.004625 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.070247 0.001800 NO RMS Displacement 0.013007 0.001200 NO Predicted change in Energy=-4.627080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.978985 -1.730009 1.158030 2 6 0 3.213431 -0.652018 0.689933 3 6 0 5.281496 -1.644069 0.646102 4 8 0 2.067985 -0.589093 1.110062 5 8 0 6.033688 -2.556414 0.951992 6 6 0 6.504176 0.534060 0.173847 7 1 0 7.515118 0.061354 0.099072 8 6 0 5.420048 -0.456419 -0.280852 9 1 0 5.651111 -0.825216 -1.314184 10 6 0 4.030327 0.232231 -0.225792 11 1 0 3.543400 0.252024 -1.234477 12 6 0 4.189541 1.669564 0.294741 13 1 0 3.197165 2.183300 0.324350 14 6 0 6.201084 0.966851 1.621932 15 1 0 6.242076 0.072868 2.295265 16 1 0 6.990036 1.684086 1.963288 17 6 0 4.825664 1.622247 1.693131 18 1 0 4.911257 2.663395 2.093964 19 1 0 4.157053 1.048091 2.385600 20 6 0 5.162916 2.348418 -0.631279 21 6 0 6.367269 1.754990 -0.699287 22 1 0 7.217172 2.089774 -1.299349 23 1 0 4.859526 3.250832 -1.168058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.402589 0.000000 3 C 1.402138 2.294119 0.000000 4 O 2.226188 1.221685 3.413926 0.000000 5 O 2.224230 3.413100 1.221366 4.429689 0.000000 6 C 3.531460 3.535834 2.542089 4.670949 3.221475 7 H 4.103000 4.400287 2.863002 5.578211 3.126470 8 C 2.401890 2.418644 1.512929 3.631607 2.511262 9 H 3.118733 3.160500 2.156353 4.332610 2.877319 10 C 2.401663 1.512536 2.417876 2.511945 3.630038 11 H 3.137241 2.151633 3.186335 2.895029 4.343905 12 C 3.513787 2.549256 3.506563 3.204260 4.657440 13 H 4.076795 2.858836 4.369979 3.094925 5.559199 14 C 3.525051 3.523553 2.935096 4.445839 3.590298 15 H 3.108898 3.503604 2.567163 4.389298 2.959887 16 H 4.622868 4.619692 3.966195 5.488345 4.463089 17 C 3.498688 2.962765 3.460184 3.582567 4.412461 18 H 4.587712 3.980688 4.559345 4.430682 5.459886 19 H 3.042446 2.579938 3.396756 2.944754 4.309228 20 C 4.608350 3.814277 4.193533 4.608670 5.227081 21 C 4.615056 4.203607 3.813473 5.220375 4.628845 22 H 5.578109 5.244483 4.633919 6.284562 5.296813 23 H 5.567299 4.625364 5.237298 5.265696 6.292644 6 7 8 9 10 6 C 0.000000 7 H 1.118502 0.000000 8 C 1.537249 2.191290 0.000000 9 H 2.188513 2.501564 1.121238 0.000000 10 C 2.524032 3.504070 1.551965 2.220300 0.000000 11 H 3.290762 4.193954 2.221058 2.368384 1.120239 12 C 2.580991 3.699201 2.522946 3.308890 1.536954 13 H 3.698508 4.816443 3.503655 4.214002 2.191686 14 C 1.541467 2.205836 2.501260 3.483497 2.943796 15 H 2.186734 2.538510 2.755405 3.766154 3.357522 16 H 2.181907 2.526712 3.476031 4.339486 3.957250 17 C 2.511926 3.494363 2.927585 3.964263 2.499394 18 H 3.279985 4.186920 3.953715 4.932875 3.473883 19 H 3.265741 4.180725 3.311899 4.407935 2.738805 20 C 2.395642 3.361090 2.838315 3.282780 2.434220 21 C 1.507241 2.196209 2.441853 2.747443 2.829185 22 H 2.258078 2.481701 3.278733 3.309068 3.841740 23 H 3.447670 4.339419 3.852925 4.154771 3.269157 11 12 13 14 15 11 H 0.000000 12 C 2.182986 0.000000 13 H 2.505923 1.117860 0.000000 14 C 3.966527 2.510287 3.490987 0.000000 15 H 4.446800 3.280919 4.196416 1.119939 0.000000 16 H 4.914855 3.259912 4.161874 1.119551 1.807118 17 C 3.477441 1.537005 2.200079 1.525251 2.183887 18 H 4.331773 2.178480 2.510006 2.182825 2.919320 19 H 3.757027 2.181507 2.541424 2.183541 2.303593 20 C 2.716901 1.505263 2.191955 2.839626 3.861007 21 C 3.243389 2.395389 3.358696 2.456997 3.436938 22 H 4.108300 3.447353 4.336542 3.290482 4.235560 23 H 3.275583 2.255897 2.475954 3.847127 4.899541 16 17 18 19 20 16 H 0.000000 17 C 2.182044 0.000000 18 H 2.301617 1.118920 0.000000 19 H 2.934046 1.120807 1.806400 0.000000 20 C 3.242141 2.458444 2.754903 3.435720 0.000000 21 C 2.735356 2.849180 3.278326 3.860219 1.344339 22 H 3.295599 3.859122 4.142566 4.901865 2.175587 23 H 4.098670 3.292391 3.314897 4.239578 1.092944 21 22 23 21 C 0.000000 22 H 1.092927 0.000000 23 H 2.174989 2.631309 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 8 0 2.149393 0.006713 0.133513 2 6 0 1.425524 -1.143793 -0.212325 3 6 0 1.398693 1.149877 -0.175708 4 8 0 1.957692 -2.209898 0.057365 5 8 0 1.945757 2.219751 0.042979 6 6 0 -1.136516 1.287566 -0.049326 7 1 0 -1.172759 2.405035 -0.080895 8 6 0 0.085939 0.773877 -0.827055 9 1 0 0.068682 1.177962 -1.872805 10 6 0 0.090714 -0.778074 -0.822487 11 1 0 0.046380 -1.190297 -1.863180 12 6 0 -1.111740 -1.293086 -0.015582 13 1 0 -1.129798 -2.410799 -0.017474 14 6 0 -1.047766 0.777285 1.402520 15 1 0 -0.127356 1.191054 1.888221 16 1 0 -1.931830 1.152368 1.977966 17 6 0 -1.016285 -0.747561 1.418181 18 1 0 -1.869055 -1.147974 2.021866 19 1 0 -0.067744 -1.111765 1.891292 20 6 0 -2.336342 -0.695488 -0.655146 21 6 0 -2.348150 0.648603 -0.678171 22 1 0 -3.143466 1.278755 -1.084212 23 1 0 -3.120222 -1.352097 -1.041051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903639 0.9010539 0.6726440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.9040580248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003303 0.001756 0.003629 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159428965437 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9966 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 8 0.000708333 0.003016427 -0.001587093 2 6 0.002967619 0.001654171 0.006305226 3 6 -0.004650062 -0.004846915 -0.005779105 4 8 0.004291602 -0.002088120 -0.003153916 5 8 -0.002059440 0.004409469 0.001598407 6 6 -0.001752600 0.002125743 0.001336807 7 1 -0.000423134 0.000588395 0.000408648 8 6 -0.000201325 0.002178578 0.004240516 9 1 -0.000123667 -0.000088593 0.000598874 10 6 0.000039035 -0.002683794 -0.000020573 11 1 0.000265628 -0.000125766 -0.000677844 12 6 0.000858895 -0.000661992 0.000500628 13 1 -0.000099745 0.000066966 0.000304354 14 6 0.000470210 -0.000488649 -0.004170286 15 1 0.000166333 -0.000403013 -0.000315426 16 1 -0.000013394 -0.000412734 -0.000535720 17 6 -0.000224130 -0.000258850 -0.001884823 18 1 -0.000037020 0.000156699 -0.000326700 19 1 -0.000238213 0.000029459 -0.000290576 20 6 0.000485207 -0.000615774 0.001025163 21 6 -0.000322181 -0.001430341 0.002555612 22 1 0.000038711 -0.000178027 -0.000063883 23 1 -0.000146660 0.000056662 -0.000068290 ------------------------------------------------------------------- Cartesian Forces: Max 0.006305226 RMS 0.002001293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005215946 RMS 0.001099669 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 2.30D-04 DEPred=-4.63D-04 R=-4.97D-01 Trust test=-4.97D-01 RLast= 2.62D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60525. Iteration 1 RMS(Cart)= 0.00782716 RMS(Int)= 0.00017502 Iteration 2 RMS(Cart)= 0.00014883 RMS(Int)= 0.00008650 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65051 -0.00492 -0.00628 0.00000 -0.00625 2.64426 R2 2.64966 -0.00428 -0.00670 0.00000 -0.00675 2.64290 R3 2.30865 -0.00522 -0.00271 0.00000 -0.00271 2.30595 R4 2.85828 -0.00235 -0.00281 0.00000 -0.00273 2.85555 R5 2.30805 -0.00416 -0.00261 0.00000 -0.00261 2.30544 R6 2.85902 -0.00205 -0.00296 0.00000 -0.00303 2.85599 R7 2.11366 -0.00066 0.00071 0.00000 0.00071 2.11437 R8 2.90498 -0.00103 -0.00025 0.00000 -0.00026 2.90472 R9 2.91295 -0.00506 -0.00995 0.00000 -0.00995 2.90300 R10 2.84827 -0.00267 0.00403 0.00000 0.00403 2.85230 R11 2.11883 -0.00055 0.00113 0.00000 0.00113 2.11996 R12 2.93279 -0.00333 -0.00508 0.00000 -0.00507 2.92772 R13 2.11695 0.00049 0.00005 0.00000 0.00005 2.11700 R14 2.90442 -0.00117 0.00016 0.00000 0.00016 2.90459 R15 2.11245 0.00013 0.00103 0.00000 0.00103 2.11348 R16 2.90452 -0.00298 -0.00057 0.00000 -0.00057 2.90395 R17 2.84453 -0.00122 -0.00173 0.00000 -0.00172 2.84282 R18 2.11638 0.00014 0.00140 0.00000 0.00140 2.11778 R19 2.11565 -0.00044 -0.00033 0.00000 -0.00033 2.11531 R20 2.88231 -0.00051 0.00099 0.00000 0.00098 2.88329 R21 2.11445 0.00003 -0.00037 0.00000 -0.00037 2.11409 R22 2.11802 -0.00005 0.00117 0.00000 0.00117 2.11919 R23 2.54043 -0.00066 0.00042 0.00000 0.00044 2.54087 R24 2.06537 0.00012 0.00093 0.00000 0.00093 2.06630 R25 2.06533 0.00001 0.00110 0.00000 0.00110 2.06644 A1 1.91567 -0.00069 -0.00200 0.00000 -0.00220 1.91347 A2 2.02258 -0.00142 -0.00234 0.00000 -0.00219 2.02039 A3 1.93541 0.00117 0.00220 0.00000 0.00233 1.93774 A4 2.32467 0.00030 0.00023 0.00000 0.00038 2.32505 A5 2.02070 -0.00124 -0.00153 0.00000 -0.00084 2.01985 A6 1.93572 0.00105 0.00282 0.00000 0.00318 1.93890 A7 2.32325 0.00037 0.00044 0.00000 0.00112 2.32437 A8 1.92340 0.00024 -0.00061 0.00000 -0.00061 1.92279 A9 1.93818 -0.00030 -0.00314 0.00000 -0.00315 1.93504 A10 1.96678 -0.00005 0.00235 0.00000 0.00236 1.96914 A11 1.89664 -0.00018 0.00302 0.00000 0.00302 1.89966 A12 1.86139 0.00038 -0.00060 0.00000 -0.00061 1.86078 A13 1.87434 -0.00007 -0.00083 0.00000 -0.00083 1.87351 A14 1.97050 0.00108 0.00262 0.00000 0.00267 1.97317 A15 1.90215 -0.00038 -0.00007 0.00000 -0.00006 1.90209 A16 1.81789 -0.00086 -0.00136 0.00000 -0.00143 1.81646 A17 1.91685 -0.00013 -0.00348 0.00000 -0.00349 1.91336 A18 1.91252 0.00010 0.00092 0.00000 0.00093 1.91346 A19 1.94248 0.00016 0.00161 0.00000 0.00162 1.94410 A20 1.81903 -0.00062 -0.00102 0.00000 -0.00101 1.81802 A21 1.89728 0.00083 0.00300 0.00000 0.00300 1.90027 A22 1.97972 -0.00032 -0.00726 0.00000 -0.00725 1.97247 A23 1.94456 -0.00015 -0.00009 0.00000 -0.00009 1.94447 A24 1.91157 0.00034 -0.00004 0.00000 -0.00004 1.91153 A25 1.91076 -0.00010 0.00503 0.00000 0.00502 1.91579 A26 1.92494 0.00027 0.00015 0.00000 0.00015 1.92509 A27 1.89887 -0.00035 -0.00477 0.00000 -0.00476 1.89411 A28 1.85500 0.00018 0.00373 0.00000 0.00372 1.85872 A29 1.93635 0.00004 0.00104 0.00000 0.00104 1.93739 A30 1.96394 0.00019 -0.00059 0.00000 -0.00059 1.96335 A31 1.88174 -0.00036 0.00035 0.00000 0.00035 1.88209 A32 1.91079 -0.00045 0.00036 0.00000 0.00036 1.91115 A33 1.90471 -0.00046 -0.00422 0.00000 -0.00422 1.90049 A34 1.91963 0.00049 -0.00092 0.00000 -0.00091 1.91872 A35 1.87788 0.00017 0.00036 0.00000 0.00036 1.87824 A36 1.92617 0.00001 0.00275 0.00000 0.00274 1.92891 A37 1.92406 0.00023 0.00160 0.00000 0.00161 1.92567 A38 1.92194 -0.00034 0.00076 0.00000 0.00076 1.92270 A39 1.90598 -0.00008 0.00084 0.00000 0.00085 1.90682 A40 1.90815 -0.00012 -0.00113 0.00000 -0.00113 1.90702 A41 1.92577 0.00031 0.00066 0.00000 0.00066 1.92644 A42 1.92481 0.00018 -0.00204 0.00000 -0.00204 1.92277 A43 1.87651 0.00005 0.00090 0.00000 0.00090 1.87740 A44 1.99474 -0.00043 -0.00102 0.00000 -0.00101 1.99372 A45 2.08863 0.00011 0.00009 0.00000 0.00009 2.08873 A46 2.19977 0.00032 0.00090 0.00000 0.00089 2.20066 A47 1.99286 0.00020 -0.00061 0.00000 -0.00061 1.99225 A48 2.08927 -0.00024 0.00058 0.00000 0.00058 2.08985 A49 2.20089 0.00004 0.00008 0.00000 0.00008 2.20097 D1 -3.09511 -0.00134 -0.04432 0.00000 -0.04435 -3.13945 D2 0.01621 0.00018 -0.01064 0.00000 -0.01065 0.00556 D3 -3.10260 -0.00128 -0.04433 0.00000 -0.04435 3.13624 D4 -0.03903 0.00072 0.02334 0.00000 0.02334 -0.01569 D5 0.01182 -0.00096 -0.00561 0.00000 -0.00561 0.00620 D6 2.08725 -0.00107 -0.00483 0.00000 -0.00482 2.08243 D7 -2.06604 -0.00081 -0.00113 0.00000 -0.00111 -2.06715 D8 3.11605 0.00088 0.03599 0.00000 0.03598 -3.13116 D9 -1.09171 0.00077 0.03677 0.00000 0.03677 -1.05494 D10 1.03819 0.00103 0.04048 0.00000 0.04048 1.07867 D11 2.11803 -0.00112 -0.02415 0.00000 -0.02414 2.09389 D12 -2.03016 -0.00083 -0.02688 0.00000 -0.02685 -2.05702 D13 0.04458 -0.00127 -0.02577 0.00000 -0.02576 0.01882 D14 -1.11986 0.00126 0.05941 0.00000 0.05939 -1.06047 D15 1.01514 0.00155 0.05667 0.00000 0.05668 1.07181 D16 3.08988 0.00111 0.05778 0.00000 0.05777 -3.13554 D17 1.16355 0.00015 -0.00584 0.00000 -0.00580 1.15775 D18 -0.96319 -0.00001 -0.00503 0.00000 -0.00503 -0.96822 D19 -3.10206 -0.00020 -0.00536 0.00000 -0.00538 -3.10744 D20 -0.96387 0.00049 -0.00351 0.00000 -0.00347 -0.96733 D21 -3.09060 0.00033 -0.00270 0.00000 -0.00270 -3.09330 D22 1.05371 0.00014 -0.00303 0.00000 -0.00305 1.05067 D23 -2.97956 0.00046 -0.00371 0.00000 -0.00367 -2.98322 D24 1.17690 0.00030 -0.00290 0.00000 -0.00289 1.17400 D25 -0.96198 0.00011 -0.00323 0.00000 -0.00325 -0.96522 D26 -1.03389 0.00009 0.00829 0.00000 0.00829 -1.02559 D27 1.01726 -0.00024 0.00649 0.00000 0.00649 1.02375 D28 3.13003 0.00005 0.00524 0.00000 0.00524 3.13528 D29 1.08449 0.00007 0.00752 0.00000 0.00753 1.09202 D30 3.13564 -0.00025 0.00572 0.00000 0.00573 3.14137 D31 -1.03478 0.00004 0.00447 0.00000 0.00448 -1.03030 D32 3.09177 0.00039 0.00790 0.00000 0.00790 3.09967 D33 -1.14027 0.00006 0.00610 0.00000 0.00610 -1.13417 D34 0.97251 0.00036 0.00485 0.00000 0.00485 0.97735 D35 -3.14034 0.00015 -0.00035 0.00000 -0.00035 -3.14068 D36 -0.01727 0.00033 0.00264 0.00000 0.00264 -0.01463 D37 1.03022 -0.00036 -0.00061 0.00000 -0.00060 1.02961 D38 -2.12990 -0.00018 0.00238 0.00000 0.00239 -2.12752 D39 -1.00041 -0.00031 -0.00339 0.00000 -0.00338 -1.00379 D40 2.12266 -0.00013 -0.00040 0.00000 -0.00039 2.12227 D41 -0.03250 0.00133 0.01809 0.00000 0.01812 -0.01438 D42 -2.07543 0.00077 0.01519 0.00000 0.01521 -2.06023 D43 2.09114 0.00077 0.00895 0.00000 0.00897 2.10011 D44 -2.14511 0.00049 0.01531 0.00000 0.01532 -2.12979 D45 2.09514 -0.00006 0.01240 0.00000 0.01240 2.10755 D46 -0.02147 -0.00006 0.00616 0.00000 0.00617 -0.01530 D47 2.01452 0.00048 0.01802 0.00000 0.01802 2.03254 D48 -0.02841 -0.00008 0.01511 0.00000 0.01511 -0.01330 D49 -2.14502 -0.00008 0.00887 0.00000 0.00888 -2.13615 D50 -1.13317 -0.00046 -0.00763 0.00000 -0.00763 -1.14081 D51 0.99438 -0.00047 -0.00931 0.00000 -0.00932 0.98506 D52 3.01647 -0.00096 -0.00932 0.00000 -0.00933 3.00714 D53 3.12608 0.00028 -0.00198 0.00000 -0.00199 3.12410 D54 -1.02955 0.00027 -0.00367 0.00000 -0.00368 -1.03323 D55 0.99254 -0.00022 -0.00368 0.00000 -0.00368 0.98886 D56 0.98919 0.00032 -0.00511 0.00000 -0.00510 0.98409 D57 3.11674 0.00031 -0.00680 0.00000 -0.00679 3.10995 D58 -1.14435 -0.00018 -0.00680 0.00000 -0.00680 -1.15115 D59 1.05933 -0.00028 0.00461 0.00000 0.00461 1.06394 D60 -3.10671 -0.00015 0.00645 0.00000 0.00645 -3.10025 D61 -1.05800 -0.00021 0.00737 0.00000 0.00737 -1.05063 D62 -3.10325 -0.00015 0.00233 0.00000 0.00233 -3.10092 D63 -0.98610 -0.00002 0.00417 0.00000 0.00417 -0.98193 D64 1.06260 -0.00008 0.00509 0.00000 0.00509 1.06769 D65 -0.94545 -0.00013 0.00250 0.00000 0.00250 -0.94295 D66 1.17169 0.00000 0.00434 0.00000 0.00434 1.17604 D67 -3.06279 -0.00006 0.00526 0.00000 0.00526 -3.05753 D68 -1.02725 0.00045 0.00157 0.00000 0.00157 -1.02568 D69 2.12407 0.00034 0.00417 0.00000 0.00417 2.12824 D70 -3.13587 -0.00012 -0.00071 0.00000 -0.00072 -3.13658 D71 0.01545 -0.00022 0.00188 0.00000 0.00188 0.01733 D72 1.00637 -0.00004 -0.00189 0.00000 -0.00190 1.00447 D73 -2.12550 -0.00015 0.00070 0.00000 0.00070 -2.12480 D74 -0.01999 0.00002 -0.00552 0.00000 -0.00551 -0.02550 D75 -2.12527 0.00013 -0.00749 0.00000 -0.00749 -2.13276 D76 2.08738 -0.00024 -0.00775 0.00000 -0.00774 2.07963 D77 -2.13004 0.00026 -0.00714 0.00000 -0.00714 -2.13718 D78 2.04787 0.00037 -0.00912 0.00000 -0.00912 2.03875 D79 -0.02267 0.00000 -0.00937 0.00000 -0.00937 -0.03204 D80 2.08113 -0.00010 -0.01032 0.00000 -0.01032 2.07081 D81 -0.02415 0.00001 -0.01230 0.00000 -0.01230 -0.03645 D82 -2.09469 -0.00035 -0.01255 0.00000 -0.01255 -2.10724 D83 -0.00747 0.00002 0.00008 0.00000 0.00008 -0.00738 D84 -3.12914 -0.00017 -0.00314 0.00000 -0.00313 -3.13228 D85 3.12368 0.00013 -0.00272 0.00000 -0.00272 3.12096 D86 0.00200 -0.00005 -0.00594 0.00000 -0.00593 -0.00393 Item Value Threshold Converged? Maximum Force 0.005216 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.042777 0.001800 NO RMS Displacement 0.007858 0.001200 NO Predicted change in Energy=-1.696261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.983314 -1.719167 1.168254 2 6 0 3.220140 -0.643395 0.701064 3 6 0 5.273443 -1.647591 0.633067 4 8 0 2.069066 -0.595530 1.103252 5 8 0 6.038464 -2.534407 0.974628 6 6 0 6.501465 0.531466 0.174854 7 1 0 7.511320 0.055096 0.103055 8 6 0 5.416159 -0.455296 -0.284632 9 1 0 5.650443 -0.817805 -1.320111 10 6 0 4.029149 0.232581 -0.227140 11 1 0 3.537202 0.245782 -1.233525 12 6 0 4.190002 1.670429 0.291719 13 1 0 3.197730 2.185554 0.321250 14 6 0 6.201087 0.962491 1.618429 15 1 0 6.246926 0.068708 2.292948 16 1 0 6.991156 1.680972 1.953951 17 6 0 4.824544 1.616671 1.690263 18 1 0 4.907596 2.655200 2.097829 19 1 0 4.155795 1.035683 2.377886 20 6 0 5.164442 2.350869 -0.630533 21 6 0 6.368482 1.756144 -0.697317 22 1 0 7.219644 2.089855 -1.297255 23 1 0 4.862955 3.256533 -1.163906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.399281 0.000000 3 C 1.398564 2.286719 0.000000 4 O 2.220615 1.220254 3.405281 0.000000 5 O 2.219403 3.404955 1.219986 4.419492 0.000000 6 C 3.520408 3.524810 2.542889 4.666713 3.202122 7 H 4.090169 4.388590 2.861494 5.571520 3.103944 8 C 2.400269 2.414430 1.511326 3.626144 2.509124 9 H 3.127896 3.165744 2.155360 4.329937 2.891905 10 C 2.399698 1.511090 2.413146 2.509509 3.624614 11 H 3.135057 2.152626 3.175462 2.885092 4.343007 12 C 3.507192 2.542042 3.507082 3.208041 4.643687 13 H 4.072027 2.854420 4.370219 3.101587 5.547496 14 C 3.508912 3.508058 2.940067 4.445946 3.559386 15 H 3.096025 3.493225 2.578480 4.394441 2.925344 16 H 4.607101 4.603582 3.971726 5.489365 4.431266 17 C 3.479651 2.942876 3.460430 3.582049 4.383741 18 H 4.566562 3.959695 4.559976 4.428734 5.428855 19 H 3.013661 2.550781 3.390204 2.939385 4.273069 20 C 4.603900 3.810391 4.194789 4.611793 5.215974 21 C 4.609465 4.198251 3.815029 5.220862 4.616616 22 H 5.573259 5.240225 4.634905 6.285076 5.285872 23 H 5.565099 4.624542 5.239088 5.271073 6.284119 6 7 8 9 10 6 C 0.000000 7 H 1.118878 0.000000 8 C 1.537113 2.191005 0.000000 9 H 2.186250 2.500044 1.121837 0.000000 10 C 2.522555 3.502291 1.549283 2.219570 0.000000 11 H 3.294239 4.197192 2.218645 2.367383 1.120266 12 C 2.579488 3.698114 2.520784 3.304874 1.537041 13 H 3.697581 4.815965 3.501801 4.210704 2.192280 14 C 1.536203 2.199190 2.499575 3.479609 2.942144 15 H 2.182947 2.528736 2.758383 3.767744 3.360988 16 H 2.174017 2.517908 3.472106 4.331383 3.953288 17 C 2.507230 3.489485 2.922887 3.958678 2.494953 18 H 3.278490 4.185575 3.950942 4.929086 3.470768 19 H 3.257261 4.170845 3.301596 4.398246 2.728951 20 C 2.397188 3.364010 2.838586 3.279056 2.436957 21 C 1.509372 2.200054 2.442887 2.743841 2.831040 22 H 2.260855 2.487205 3.279597 3.304148 3.843679 23 H 3.450071 4.343758 3.854456 4.152682 3.273690 11 12 13 14 15 11 H 0.000000 12 C 2.186810 0.000000 13 H 2.509040 1.118405 0.000000 14 C 3.967820 2.511134 3.492665 0.000000 15 H 4.450840 3.286543 4.203121 1.120681 0.000000 16 H 4.914222 3.257236 4.160576 1.119375 1.807814 17 C 3.476366 1.536703 2.200987 1.525772 2.186913 18 H 4.333727 2.178703 2.510068 2.183621 2.919215 19 H 3.748185 2.180863 2.543588 2.182968 2.305446 20 C 2.728169 1.504355 2.191159 2.839024 3.863518 21 C 3.253438 2.394016 3.357907 2.453688 3.435680 22 H 4.118865 3.446663 4.336416 3.287799 4.233293 23 H 3.290454 2.255534 2.475007 3.846377 4.901780 16 17 18 19 20 16 H 0.000000 17 C 2.183546 0.000000 18 H 2.304569 1.118727 0.000000 19 H 2.938604 1.121426 1.807338 0.000000 20 C 3.234997 2.457778 2.757272 3.434774 0.000000 21 C 2.724444 2.846706 3.279531 3.856412 1.344570 22 H 3.284773 3.858195 4.146296 4.899501 2.176350 23 H 4.090558 3.291945 3.317003 4.239875 1.093439 21 22 23 21 C 0.000000 22 H 1.093511 0.000000 23 H 2.176117 2.633041 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 8 0 2.142412 0.015483 0.137077 2 6 0 1.423197 -1.136769 -0.199125 3 6 0 1.398335 1.149811 -0.202966 4 8 0 1.971937 -2.197000 0.053490 5 8 0 1.922440 2.222213 0.049293 6 6 0 -1.136756 1.281888 -0.054115 7 1 0 -1.173310 2.399601 -0.089753 8 6 0 0.081259 0.766252 -0.837236 9 1 0 0.051402 1.164544 -1.885563 10 6 0 0.092475 -0.782910 -0.821502 11 1 0 0.054715 -1.202693 -1.859458 12 6 0 -1.106648 -1.297029 -0.008924 13 1 0 -1.121416 -2.415326 -0.004326 14 6 0 -1.041652 0.783402 1.395846 15 1 0 -0.123266 1.207824 1.877881 16 1 0 -1.928215 1.158676 1.966964 17 6 0 -1.002193 -0.741667 1.420103 18 1 0 -1.846283 -1.143443 2.034625 19 1 0 -0.045694 -1.096303 1.885870 20 6 0 -2.336811 -0.707846 -0.643468 21 6 0 -2.352637 0.636306 -0.673035 22 1 0 -3.151484 1.262548 -1.079765 23 1 0 -3.122161 -1.369624 -1.018813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2943975 0.9038779 0.6748993 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3290138753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001305 0.000683 0.001453 Ang= -0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001998 -0.001072 -0.002176 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159831693650 A.U. after 8 cycles NFock= 7 Conv=0.70D-08 -V/T= 0.9966 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 8 -0.000599943 0.000075757 -0.000862000 2 6 0.000440787 0.000351999 0.001622543 3 6 0.000114217 0.000363742 0.000229383 4 8 0.000921686 -0.000460079 -0.000626105 5 8 -0.000274957 -0.000019890 -0.000147606 6 6 -0.000703745 0.001976046 -0.001638111 7 1 -0.000457477 0.000736450 -0.000139982 8 6 0.000473802 0.000604845 0.000241290 9 1 -0.000311457 0.000196962 0.000589444 10 6 -0.000119582 -0.000256391 0.000200151 11 1 0.000058737 0.000091725 -0.000397875 12 6 0.000257253 -0.000285124 0.000376245 13 1 0.000185446 -0.000117191 0.000355279 14 6 -0.000201516 0.000194238 -0.001732364 15 1 -0.000151890 0.000060008 -0.000343238 16 1 -0.000081780 -0.000096560 0.000111056 17 6 -0.000192093 -0.000354232 -0.000719320 18 1 0.000011279 0.000166384 -0.000280856 19 1 -0.000072241 0.000383239 -0.000284552 20 6 0.001118615 -0.000640591 0.000781150 21 6 -0.000160999 -0.002322371 0.002316425 22 1 -0.000256705 -0.000352568 0.000361076 23 1 0.000002562 -0.000296397 -0.000012036 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322371 RMS 0.000694554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003858418 RMS 0.000452150 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 ITU= 0 -1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00619 0.00657 0.00973 0.01405 Eigenvalues --- 0.01681 0.01765 0.02153 0.02706 0.03025 Eigenvalues --- 0.03371 0.03589 0.04313 0.04573 0.04671 Eigenvalues --- 0.04943 0.05029 0.05190 0.05326 0.05571 Eigenvalues --- 0.05755 0.06395 0.07737 0.07950 0.08046 Eigenvalues --- 0.08136 0.08720 0.09047 0.09449 0.10783 Eigenvalues --- 0.12338 0.15796 0.15986 0.16060 0.19141 Eigenvalues --- 0.21986 0.22745 0.24634 0.24840 0.25050 Eigenvalues --- 0.25803 0.26957 0.27224 0.28759 0.29858 Eigenvalues --- 0.30249 0.34202 0.34964 0.35640 0.36392 Eigenvalues --- 0.37107 0.37172 0.37213 0.37221 0.37227 Eigenvalues --- 0.37236 0.37278 0.37410 0.38310 0.47591 Eigenvalues --- 0.52150 0.80832 1.00849 RFO step: Lambda=-1.59306513D-04 EMin= 2.68699435D-03 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.01264726 RMS(Int)= 0.00007326 Iteration 2 RMS(Cart)= 0.00008982 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64426 -0.00087 0.00000 -0.00056 -0.00055 2.64371 R2 2.64290 -0.00026 0.00000 0.00056 0.00058 2.64348 R3 2.30595 -0.00109 0.00000 -0.00039 -0.00039 2.30555 R4 2.85555 -0.00018 0.00000 0.00038 0.00037 2.85592 R5 2.30544 -0.00020 0.00000 0.00034 0.00034 2.30577 R6 2.85599 -0.00020 0.00000 -0.00060 -0.00060 2.85539 R7 2.11437 -0.00072 0.00000 -0.00162 -0.00162 2.11276 R8 2.90472 -0.00089 0.00000 -0.00265 -0.00266 2.90207 R9 2.90300 -0.00149 0.00000 -0.00247 -0.00247 2.90053 R10 2.85230 -0.00386 0.00000 -0.01355 -0.01354 2.83876 R11 2.11996 -0.00067 0.00000 -0.00196 -0.00196 2.11800 R12 2.92772 -0.00066 0.00000 -0.00089 -0.00092 2.92680 R13 2.11700 0.00033 0.00000 0.00065 0.00065 2.11765 R14 2.90459 -0.00061 0.00000 -0.00213 -0.00214 2.90245 R15 2.11348 -0.00021 0.00000 -0.00067 -0.00067 2.11281 R16 2.90395 -0.00188 0.00000 -0.00433 -0.00433 2.89962 R17 2.84282 -0.00074 0.00000 -0.00095 -0.00095 2.84187 R18 2.11778 -0.00026 0.00000 -0.00068 -0.00068 2.11710 R19 2.11531 -0.00009 0.00000 -0.00021 -0.00021 2.11510 R20 2.88329 -0.00053 0.00000 -0.00157 -0.00157 2.88172 R21 2.11409 0.00005 0.00000 0.00032 0.00032 2.11441 R22 2.11919 -0.00033 0.00000 -0.00132 -0.00132 2.11787 R23 2.54087 -0.00091 0.00000 -0.00165 -0.00163 2.53924 R24 2.06630 -0.00024 0.00000 -0.00075 -0.00075 2.06555 R25 2.06644 -0.00051 0.00000 -0.00136 -0.00136 2.06508 A1 1.91347 -0.00008 0.00000 -0.00012 -0.00014 1.91333 A2 2.02039 -0.00029 0.00000 -0.00045 -0.00044 2.01994 A3 1.93774 0.00014 0.00000 0.00034 0.00029 1.93803 A4 2.32505 0.00015 0.00000 0.00007 0.00007 2.32513 A5 2.01985 -0.00016 0.00000 0.00039 0.00040 2.02026 A6 1.93890 0.00005 0.00000 -0.00049 -0.00051 1.93839 A7 2.32437 0.00011 0.00000 0.00009 0.00010 2.32447 A8 1.92279 0.00003 0.00000 0.00310 0.00311 1.92590 A9 1.93504 0.00019 0.00000 0.00073 0.00074 1.93577 A10 1.96914 -0.00028 0.00000 -0.00346 -0.00345 1.96569 A11 1.89966 -0.00007 0.00000 -0.00169 -0.00171 1.89795 A12 1.86078 0.00039 0.00000 0.00073 0.00073 1.86150 A13 1.87351 -0.00025 0.00000 0.00053 0.00052 1.87403 A14 1.97317 0.00033 0.00000 0.00066 0.00069 1.97386 A15 1.90209 -0.00012 0.00000 -0.00069 -0.00069 1.90140 A16 1.81646 -0.00010 0.00000 0.00092 0.00091 1.81737 A17 1.91336 -0.00008 0.00000 0.00039 0.00039 1.91375 A18 1.91346 -0.00001 0.00000 -0.00020 -0.00023 1.91323 A19 1.94410 -0.00002 0.00000 -0.00111 -0.00110 1.94300 A20 1.81802 -0.00001 0.00000 -0.00053 -0.00056 1.81747 A21 1.90027 0.00013 0.00000 0.00046 0.00045 1.90072 A22 1.97247 0.00010 0.00000 0.00250 0.00253 1.97500 A23 1.94447 -0.00010 0.00000 -0.00140 -0.00138 1.94309 A24 1.91153 -0.00018 0.00000 0.00034 0.00031 1.91184 A25 1.91579 0.00005 0.00000 -0.00133 -0.00133 1.91446 A26 1.92509 0.00004 0.00000 0.00105 0.00106 1.92615 A27 1.89411 0.00034 0.00000 0.00218 0.00217 1.89627 A28 1.85872 -0.00018 0.00000 0.00095 0.00094 1.85966 A29 1.93739 -0.00022 0.00000 -0.00170 -0.00170 1.93569 A30 1.96335 0.00047 0.00000 0.00257 0.00258 1.96593 A31 1.88209 -0.00045 0.00000 -0.00502 -0.00503 1.87706 A32 1.91115 -0.00012 0.00000 -0.00269 -0.00267 1.90849 A33 1.90049 -0.00010 0.00000 0.00269 0.00270 1.90318 A34 1.91872 0.00033 0.00000 0.00291 0.00284 1.92157 A35 1.87824 0.00009 0.00000 -0.00013 -0.00014 1.87811 A36 1.92891 -0.00010 0.00000 -0.00260 -0.00258 1.92634 A37 1.92567 -0.00011 0.00000 -0.00020 -0.00019 1.92548 A38 1.92270 -0.00033 0.00000 -0.00210 -0.00216 1.92055 A39 1.90682 0.00006 0.00000 -0.00257 -0.00255 1.90427 A40 1.90702 -0.00018 0.00000 0.00014 0.00016 1.90717 A41 1.92644 0.00005 0.00000 -0.00012 -0.00012 1.92631 A42 1.92277 0.00041 0.00000 0.00394 0.00396 1.92674 A43 1.87740 -0.00002 0.00000 0.00074 0.00073 1.87813 A44 1.99372 -0.00005 0.00000 0.00106 0.00103 1.99476 A45 2.08873 0.00002 0.00000 -0.00040 -0.00039 2.08834 A46 2.20066 0.00004 0.00000 -0.00067 -0.00065 2.20001 A47 1.99225 0.00048 0.00000 0.00096 0.00094 1.99318 A48 2.08985 -0.00050 0.00000 -0.00173 -0.00173 2.08811 A49 2.20097 0.00002 0.00000 0.00087 0.00087 2.20185 D1 -3.13945 -0.00007 -0.00001 0.00386 0.00387 -3.13559 D2 0.00556 0.00033 0.00000 0.01239 0.01240 0.01796 D3 3.13624 -0.00003 -0.00001 -0.00258 -0.00260 3.13363 D4 -0.01569 -0.00022 0.00000 -0.00352 -0.00352 -0.01921 D5 0.00620 -0.00029 0.00000 -0.01569 -0.01570 -0.00949 D6 2.08243 -0.00035 0.00000 -0.01738 -0.01738 2.06505 D7 -2.06715 -0.00013 0.00000 -0.01707 -0.01704 -2.08420 D8 -3.13116 0.00021 0.00001 -0.00515 -0.00515 -3.13631 D9 -1.05494 0.00015 0.00001 -0.00684 -0.00683 -1.06177 D10 1.07867 0.00037 0.00001 -0.00653 -0.00650 1.07217 D11 2.09389 0.00013 0.00000 -0.00555 -0.00558 2.08831 D12 -2.05702 0.00017 0.00000 -0.00510 -0.00511 -2.06213 D13 0.01882 0.00003 0.00000 -0.00623 -0.00623 0.01259 D14 -1.06047 -0.00011 0.00001 -0.00670 -0.00672 -1.06719 D15 1.07181 -0.00007 0.00001 -0.00626 -0.00625 1.06556 D16 -3.13554 -0.00020 0.00001 -0.00738 -0.00737 3.14028 D17 1.15775 0.00001 0.00000 -0.00939 -0.00938 1.14837 D18 -0.96822 -0.00001 0.00000 -0.00924 -0.00925 -0.97746 D19 -3.10744 0.00008 0.00000 -0.00797 -0.00799 -3.11543 D20 -0.96733 -0.00020 0.00000 -0.01115 -0.01115 -0.97848 D21 -3.09330 -0.00022 0.00000 -0.01100 -0.01102 -3.10431 D22 1.05067 -0.00013 0.00000 -0.00973 -0.00976 1.04091 D23 -2.98322 -0.00007 0.00000 -0.01131 -0.01128 -2.99451 D24 1.17400 -0.00009 0.00000 -0.01116 -0.01115 1.16285 D25 -0.96522 0.00000 0.00000 -0.00989 -0.00989 -0.97512 D26 -1.02559 -0.00019 0.00000 -0.01790 -0.01790 -1.04350 D27 1.02375 -0.00020 0.00000 -0.01804 -0.01803 1.00572 D28 3.13528 -0.00020 0.00000 -0.01480 -0.01480 3.12048 D29 1.09202 -0.00007 0.00000 -0.01469 -0.01469 1.07733 D30 3.14137 -0.00009 0.00000 -0.01483 -0.01482 3.12655 D31 -1.03030 -0.00009 0.00000 -0.01159 -0.01158 -1.04188 D32 3.09967 0.00021 0.00000 -0.01441 -0.01443 3.08524 D33 -1.13417 0.00020 0.00000 -0.01455 -0.01456 -1.14872 D34 0.97735 0.00020 0.00000 -0.01131 -0.01132 0.96603 D35 -3.14068 0.00007 0.00000 -0.00232 -0.00232 3.14018 D36 -0.01463 0.00013 0.00000 0.00423 0.00423 -0.01040 D37 1.02961 -0.00006 0.00000 -0.00458 -0.00459 1.02502 D38 -2.12752 0.00000 0.00000 0.00197 0.00196 -2.12555 D39 -1.00379 -0.00005 0.00000 -0.00324 -0.00323 -1.00702 D40 2.12227 0.00002 0.00000 0.00331 0.00332 2.12559 D41 -0.01438 0.00015 0.00000 0.01260 0.01260 -0.00178 D42 -2.06023 0.00005 0.00000 0.01304 0.01305 -2.04717 D43 2.10011 0.00018 0.00000 0.01541 0.01542 2.11553 D44 -2.12979 -0.00018 0.00000 0.01139 0.01139 -2.11840 D45 2.10755 -0.00028 0.00000 0.01184 0.01184 2.11939 D46 -0.01530 -0.00015 0.00000 0.01421 0.01421 -0.00109 D47 2.03254 -0.00006 0.00000 0.01178 0.01177 2.04432 D48 -0.01330 -0.00016 0.00000 0.01222 0.01223 -0.00108 D49 -2.13615 -0.00003 0.00000 0.01459 0.01459 -2.12156 D50 -1.14081 -0.00012 0.00000 -0.00791 -0.00792 -1.14873 D51 0.98506 -0.00015 0.00000 -0.00796 -0.00796 0.97709 D52 3.00714 -0.00060 0.00000 -0.01224 -0.01227 2.99488 D53 3.12410 -0.00005 0.00000 -0.00896 -0.00894 3.11515 D54 -1.03323 -0.00009 0.00000 -0.00901 -0.00898 -1.04221 D55 0.98886 -0.00054 0.00000 -0.01330 -0.01329 0.97557 D56 0.98409 0.00016 0.00000 -0.00657 -0.00656 0.97753 D57 3.10995 0.00013 0.00000 -0.00662 -0.00661 3.10335 D58 -1.15115 -0.00033 0.00000 -0.01091 -0.01091 -1.16206 D59 1.06394 -0.00003 0.00000 -0.01212 -0.01212 1.05182 D60 -3.10025 -0.00012 0.00000 -0.01526 -0.01527 -3.11552 D61 -1.05063 -0.00022 0.00000 -0.01576 -0.01576 -1.06640 D62 -3.10092 0.00011 0.00000 -0.01046 -0.01046 -3.11138 D63 -0.98193 0.00001 0.00000 -0.01360 -0.01360 -0.99553 D64 1.06769 -0.00009 0.00000 -0.01411 -0.01410 1.05359 D65 -0.94295 0.00025 0.00000 -0.01173 -0.01171 -0.95466 D66 1.17604 0.00015 0.00000 -0.01487 -0.01485 1.16118 D67 -3.05753 0.00006 0.00000 -0.01538 -0.01535 -3.07288 D68 -1.02568 0.00010 0.00000 -0.00229 -0.00227 -1.02794 D69 2.12824 0.00004 0.00000 -0.00142 -0.00140 2.12684 D70 -3.13658 -0.00011 0.00000 -0.00574 -0.00573 3.14087 D71 0.01733 -0.00018 0.00000 -0.00487 -0.00486 0.01247 D72 1.00447 0.00018 0.00000 -0.00175 -0.00175 1.00272 D73 -2.12480 0.00011 0.00000 -0.00087 -0.00088 -2.12568 D74 -0.02550 0.00014 0.00000 0.01920 0.01920 -0.00630 D75 -2.13276 0.00024 0.00000 0.02385 0.02386 -2.10890 D76 2.07963 -0.00002 0.00000 0.02056 0.02056 2.10019 D77 -2.13718 0.00014 0.00000 0.02234 0.02235 -2.11483 D78 2.03875 0.00023 0.00000 0.02700 0.02701 2.06576 D79 -0.03204 -0.00003 0.00000 0.02370 0.02370 -0.00834 D80 2.07081 0.00015 0.00000 0.02426 0.02426 2.09507 D81 -0.03645 0.00025 0.00000 0.02892 0.02892 -0.00753 D82 -2.10724 -0.00001 0.00000 0.02563 0.02561 -2.08162 D83 -0.00738 0.00009 0.00000 0.00907 0.00908 0.00170 D84 -3.13228 0.00003 0.00000 0.00206 0.00206 -3.13022 D85 3.12096 0.00016 0.00000 0.00814 0.00815 3.12911 D86 -0.00393 0.00010 0.00000 0.00113 0.00113 -0.00281 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.058012 0.001800 NO RMS Displacement 0.012646 0.001200 NO Predicted change in Energy=-8.076262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.992918 -1.729277 1.162369 2 6 0 3.229303 -0.645878 0.714807 3 6 0 5.279740 -1.653437 0.619073 4 8 0 2.082707 -0.598846 1.129078 5 8 0 6.046393 -2.544770 0.945521 6 6 0 6.499075 0.532940 0.177638 7 1 0 7.510027 0.060467 0.108941 8 6 0 5.416582 -0.452191 -0.287251 9 1 0 5.648430 -0.804444 -1.325690 10 6 0 4.028354 0.231343 -0.221137 11 1 0 3.529999 0.239901 -1.224800 12 6 0 4.188405 1.671022 0.289479 13 1 0 3.196724 2.186653 0.316572 14 6 0 6.190854 0.960203 1.619287 15 1 0 6.218973 0.061019 2.286971 16 1 0 6.985762 1.666412 1.968777 17 6 0 4.821843 1.628596 1.686396 18 1 0 4.916935 2.672673 2.077278 19 1 0 4.146424 1.066381 2.381919 20 6 0 5.166841 2.346003 -0.631734 21 6 0 6.371434 1.753353 -0.688925 22 1 0 7.225419 2.084811 -1.284774 23 1 0 4.867381 3.247909 -1.171763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398991 0.000000 3 C 1.398869 2.286621 0.000000 4 O 2.219884 1.220046 3.404891 0.000000 5 O 2.220093 3.405146 1.220163 4.419402 0.000000 6 C 3.516838 3.517041 2.542025 4.657304 3.204195 7 H 4.084478 4.380708 2.858651 5.561580 3.103119 8 C 2.399827 2.413675 1.511007 3.625219 2.509039 9 H 3.128334 3.168746 2.153793 4.333882 2.888859 10 C 2.399870 1.511288 2.413362 2.509548 3.624966 11 H 3.128983 2.153392 3.169573 2.887713 4.335542 12 C 3.515991 2.543385 3.514495 3.207988 4.653538 13 H 4.084582 2.860574 4.379127 3.108086 5.559006 14 C 3.503285 3.488319 2.943072 4.421290 3.572067 15 H 3.070051 3.451019 2.569708 4.345668 2.935883 16 H 4.597621 4.585860 3.969082 5.465934 4.434357 17 C 3.498147 2.941666 3.481464 3.574208 4.411961 18 H 4.589993 3.964494 4.579653 4.431114 5.456946 19 H 3.053944 2.559728 3.433576 2.932835 4.325914 20 C 4.604868 3.810325 4.191990 4.613510 5.213540 21 C 4.605794 4.195207 3.809051 5.218347 4.609872 22 H 5.566404 5.236787 4.624371 6.283007 5.272318 23 H 5.566439 4.626448 5.234532 5.276911 6.279178 6 7 8 9 10 6 C 0.000000 7 H 1.118022 0.000000 8 C 1.535708 2.191415 0.000000 9 H 2.184534 2.504353 1.120799 0.000000 10 C 2.520803 3.501457 1.548795 2.217553 0.000000 11 H 3.296683 4.201391 2.217472 2.364019 1.120611 12 C 2.578166 3.695897 2.519736 3.296723 1.535910 13 H 3.695889 4.813353 3.500838 4.201731 2.191797 14 C 1.534896 2.197928 2.495845 3.475787 2.931690 15 H 2.179553 2.531923 2.744783 3.758439 3.334431 16 H 2.174811 2.512549 3.469938 4.329792 3.949862 17 C 2.507972 3.489087 2.928937 3.959241 2.494117 18 H 3.269596 4.173979 3.950370 4.919921 3.468772 19 H 3.267780 4.182358 3.323226 4.416149 2.736262 20 C 2.391051 3.356008 2.830358 3.261720 2.436499 21 C 1.502208 2.190626 2.436700 2.733227 2.832908 22 H 2.252671 2.474149 3.271594 3.291864 3.845504 23 H 3.443016 4.334001 3.843789 4.129806 3.272205 11 12 13 14 15 11 H 0.000000 12 C 2.185096 0.000000 13 H 2.505342 1.118052 0.000000 14 C 3.960785 2.506682 3.487988 0.000000 15 H 4.426637 3.271894 4.187455 1.120323 0.000000 16 H 4.916927 3.262709 4.166203 1.119265 1.807346 17 C 3.474535 1.534412 2.197466 1.524941 2.184024 18 H 4.329630 2.174922 2.509070 2.182929 2.925750 19 H 3.751196 2.178453 2.534285 2.184622 2.305478 20 C 2.732516 1.503852 2.192268 2.834808 3.853176 21 C 3.263656 2.393673 3.358208 2.447353 3.426834 22 H 4.130789 3.445715 4.336481 3.281561 4.226823 23 H 3.292341 2.254508 2.476388 3.843844 4.893455 16 17 18 19 20 16 H 0.000000 17 C 2.182594 0.000000 18 H 2.303124 1.118896 0.000000 19 H 2.931308 1.120727 1.807392 0.000000 20 C 3.245454 2.451004 2.740058 3.429401 0.000000 21 C 2.729164 2.838828 3.257698 3.853918 1.343707 22 H 3.289086 3.848787 4.120446 4.895105 2.175414 23 H 4.105078 3.285319 3.299943 4.231725 1.093043 21 22 23 21 C 0.000000 22 H 1.092791 0.000000 23 H 2.174628 2.631713 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 8 0 2.145101 0.004987 0.134576 2 6 0 1.414495 -1.140736 -0.198150 3 6 0 1.407332 1.145873 -0.198455 4 8 0 1.955164 -2.205247 0.052863 5 8 0 1.940110 2.214130 0.054080 6 6 0 -1.125552 1.286445 -0.035266 7 1 0 -1.155394 2.403949 -0.051611 8 6 0 0.085329 0.772990 -0.828065 9 1 0 0.052088 1.179341 -1.872079 10 6 0 0.089279 -0.775799 -0.826332 11 1 0 0.056999 -1.184671 -1.869190 12 6 0 -1.118869 -1.291708 -0.030569 13 1 0 -1.144710 -2.409385 -0.043618 14 6 0 -1.031105 0.761921 1.404130 15 1 0 -0.099232 1.158376 1.883254 16 1 0 -1.903330 1.146261 1.990866 17 6 0 -1.021790 -0.762989 1.406599 18 1 0 -1.884263 -1.156763 2.000748 19 1 0 -0.080983 -1.147026 1.879279 20 6 0 -2.339416 -0.677087 -0.658324 21 6 0 -2.343209 0.666614 -0.659564 22 1 0 -3.134113 1.308760 -1.054927 23 1 0 -3.129032 -1.322945 -1.050900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958827 0.9043196 0.6749311 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4548856933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004945 0.000570 0.003491 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159896015836 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9966 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 8 0.000033757 0.000142438 -0.000520838 2 6 0.000267775 -0.000005145 0.000453217 3 6 0.000078404 -0.000139024 0.000581347 4 8 0.000483516 -0.000194903 -0.000247744 5 8 -0.000649360 0.000353053 -0.000237504 6 6 0.000534142 -0.000823766 0.000820724 7 1 0.000130880 -0.000155130 0.000103583 8 6 -0.000029493 -0.000632284 0.000120886 9 1 -0.000074103 -0.000085483 -0.000119240 10 6 -0.000451871 -0.000428636 0.000163811 11 1 -0.000063888 -0.000046236 -0.000218019 12 6 -0.000418334 0.000033859 -0.000280849 13 1 -0.000084540 0.000043998 0.000017817 14 6 0.000259752 -0.000193456 0.000488877 15 1 0.000071269 -0.000222046 0.000110722 16 1 0.000024900 -0.000041208 -0.000012893 17 6 -0.000126868 0.000006206 0.000214722 18 1 0.000030992 0.000154401 0.000038761 19 1 -0.000022491 0.000046663 0.000109978 20 6 -0.000229211 0.001090917 -0.000218318 21 6 0.000127410 0.000739034 -0.001138083 22 1 0.000188000 0.000261232 -0.000157845 23 1 -0.000080637 0.000095516 -0.000073112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138083 RMS 0.000351962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877916 RMS 0.000238259 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -6.43D-05 DEPred=-8.08D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.0182D+00 3.5837D-01 Trust test= 7.96D-01 RLast= 1.19D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.00620 0.00646 0.00976 0.01413 Eigenvalues --- 0.01690 0.01773 0.02156 0.02720 0.02993 Eigenvalues --- 0.03384 0.03586 0.04312 0.04622 0.04685 Eigenvalues --- 0.04948 0.05026 0.05183 0.05320 0.05560 Eigenvalues --- 0.05719 0.06421 0.07742 0.07967 0.08037 Eigenvalues --- 0.08131 0.08731 0.09023 0.09386 0.10846 Eigenvalues --- 0.12314 0.15860 0.16042 0.16169 0.19380 Eigenvalues --- 0.22020 0.22602 0.24764 0.24957 0.25064 Eigenvalues --- 0.26693 0.27004 0.27248 0.28809 0.30177 Eigenvalues --- 0.31235 0.34226 0.35142 0.36066 0.36974 Eigenvalues --- 0.37163 0.37183 0.37196 0.37223 0.37229 Eigenvalues --- 0.37258 0.37394 0.37691 0.43578 0.48282 Eigenvalues --- 0.55998 0.80957 1.01197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.40339496D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83504 0.16496 Iteration 1 RMS(Cart)= 0.00377901 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64371 -0.00052 0.00009 -0.00128 -0.00119 2.64252 R2 2.64348 -0.00055 -0.00010 -0.00093 -0.00103 2.64245 R3 2.30555 -0.00055 0.00006 -0.00059 -0.00052 2.30503 R4 2.85592 -0.00021 -0.00006 -0.00016 -0.00022 2.85570 R5 2.30577 -0.00073 -0.00006 -0.00051 -0.00057 2.30521 R6 2.85539 -0.00004 0.00010 -0.00007 0.00003 2.85542 R7 2.11276 0.00018 0.00027 -0.00008 0.00019 2.11294 R8 2.90207 0.00059 0.00044 0.00078 0.00122 2.90329 R9 2.90053 0.00036 0.00041 0.00046 0.00087 2.90140 R10 2.83876 0.00188 0.00223 0.00214 0.00437 2.84313 R11 2.11800 0.00012 0.00032 -0.00024 0.00008 2.11808 R12 2.92680 0.00027 0.00015 0.00058 0.00074 2.92754 R13 2.11765 0.00022 -0.00011 0.00075 0.00064 2.11829 R14 2.90245 0.00055 0.00035 0.00083 0.00119 2.90364 R15 2.11281 0.00010 0.00011 0.00006 0.00017 2.11298 R16 2.89962 0.00061 0.00071 0.00008 0.00079 2.90041 R17 2.84187 0.00074 0.00016 0.00122 0.00138 2.84324 R18 2.11710 0.00025 0.00011 0.00038 0.00049 2.11759 R19 2.11510 -0.00001 0.00003 -0.00017 -0.00013 2.11497 R20 2.88172 0.00051 0.00026 0.00099 0.00125 2.88297 R21 2.11441 0.00016 -0.00005 0.00052 0.00047 2.11488 R22 2.11787 0.00006 0.00022 -0.00038 -0.00016 2.11770 R23 2.53924 0.00070 0.00027 0.00060 0.00087 2.54011 R24 2.06555 0.00014 0.00012 0.00010 0.00022 2.06577 R25 2.06508 0.00031 0.00022 0.00030 0.00053 2.06560 A1 1.91333 0.00008 0.00002 -0.00002 0.00001 1.91334 A2 2.01994 -0.00023 0.00007 -0.00081 -0.00074 2.01921 A3 1.93803 0.00021 -0.00005 0.00071 0.00066 1.93870 A4 2.32513 0.00002 -0.00001 0.00003 0.00002 2.32514 A5 2.02026 -0.00024 -0.00007 -0.00066 -0.00073 2.01952 A6 1.93839 0.00005 0.00008 0.00003 0.00011 1.93850 A7 2.32447 0.00019 -0.00002 0.00054 0.00051 2.32498 A8 1.92590 0.00004 -0.00051 0.00088 0.00036 1.92626 A9 1.93577 -0.00007 -0.00012 -0.00076 -0.00088 1.93489 A10 1.96569 0.00008 0.00057 0.00029 0.00086 1.96655 A11 1.89795 -0.00009 0.00028 -0.00235 -0.00207 1.89588 A12 1.86150 -0.00004 -0.00012 0.00006 -0.00005 1.86145 A13 1.87403 0.00008 -0.00009 0.00182 0.00174 1.87576 A14 1.97386 0.00008 -0.00011 0.00122 0.00111 1.97497 A15 1.90140 -0.00001 0.00011 -0.00036 -0.00025 1.90115 A16 1.81737 -0.00010 -0.00015 0.00000 -0.00015 1.81722 A17 1.91375 0.00005 -0.00006 0.00046 0.00039 1.91415 A18 1.91323 0.00003 0.00004 -0.00075 -0.00071 1.91251 A19 1.94300 -0.00006 0.00018 -0.00061 -0.00043 1.94257 A20 1.81747 -0.00024 0.00009 -0.00085 -0.00075 1.81671 A21 1.90072 0.00003 -0.00007 -0.00050 -0.00057 1.90015 A22 1.97500 0.00014 -0.00042 0.00085 0.00043 1.97543 A23 1.94309 0.00005 0.00023 -0.00062 -0.00039 1.94270 A24 1.91184 0.00012 -0.00005 0.00092 0.00088 1.91272 A25 1.91446 -0.00009 0.00022 0.00012 0.00034 1.91480 A26 1.92615 0.00007 -0.00017 0.00010 -0.00007 1.92607 A27 1.89627 -0.00028 -0.00036 0.00039 0.00004 1.89631 A28 1.85966 0.00023 -0.00015 0.00260 0.00245 1.86211 A29 1.93569 0.00006 0.00028 -0.00070 -0.00042 1.93527 A30 1.96593 -0.00020 -0.00042 0.00040 -0.00003 1.96590 A31 1.87706 0.00012 0.00083 -0.00273 -0.00191 1.87515 A32 1.90849 -0.00002 0.00044 -0.00137 -0.00093 1.90755 A33 1.90318 0.00002 -0.00045 0.00045 0.00000 1.90319 A34 1.92157 -0.00010 -0.00047 0.00038 -0.00009 1.92147 A35 1.87811 -0.00003 0.00002 -0.00005 -0.00003 1.87808 A36 1.92634 0.00009 0.00043 0.00005 0.00047 1.92681 A37 1.92548 0.00004 0.00003 0.00053 0.00056 1.92604 A38 1.92055 0.00018 0.00036 -0.00019 0.00016 1.92071 A39 1.90427 -0.00009 0.00042 -0.00150 -0.00108 1.90319 A40 1.90717 0.00001 -0.00003 0.00060 0.00057 1.90775 A41 1.92631 0.00002 0.00002 -0.00030 -0.00028 1.92604 A42 1.92674 -0.00013 -0.00065 0.00141 0.00075 1.92749 A43 1.87813 0.00001 -0.00012 -0.00004 -0.00016 1.87798 A44 1.99476 -0.00012 -0.00017 -0.00076 -0.00093 1.99383 A45 2.08834 0.00002 0.00006 0.00027 0.00033 2.08867 A46 2.20001 0.00010 0.00011 0.00051 0.00062 2.20063 A47 1.99318 -0.00015 -0.00015 0.00060 0.00045 1.99363 A48 2.08811 0.00023 0.00029 0.00008 0.00037 2.08848 A49 2.20185 -0.00009 -0.00014 -0.00071 -0.00085 2.20099 D1 -3.13559 -0.00005 -0.00064 0.00307 0.00243 -3.13316 D2 0.01796 0.00010 -0.00205 0.00805 0.00600 0.02396 D3 3.13363 0.00005 0.00043 0.00212 0.00255 3.13619 D4 -0.01921 -0.00008 0.00058 -0.00489 -0.00431 -0.02352 D5 -0.00949 -0.00008 0.00259 -0.00774 -0.00515 -0.01464 D6 2.06505 -0.00014 0.00287 -0.00914 -0.00627 2.05878 D7 -2.08420 -0.00014 0.00281 -0.00877 -0.00596 -2.09015 D8 -3.13631 0.00011 0.00085 -0.00158 -0.00072 -3.13704 D9 -1.06177 0.00005 0.00113 -0.00297 -0.00185 -1.06361 D10 1.07217 0.00005 0.00107 -0.00260 -0.00153 1.07064 D11 2.08831 0.00005 0.00092 -0.00032 0.00060 2.08890 D12 -2.06213 0.00015 0.00084 0.00083 0.00167 -2.06046 D13 0.01259 0.00003 0.00103 -0.00006 0.00097 0.01356 D14 -1.06719 -0.00012 0.00111 -0.00900 -0.00789 -1.07508 D15 1.06556 -0.00002 0.00103 -0.00785 -0.00682 1.05875 D16 3.14028 -0.00014 0.00122 -0.00873 -0.00752 3.13277 D17 1.14837 0.00002 0.00155 -0.00347 -0.00192 1.14644 D18 -0.97746 -0.00005 0.00153 -0.00417 -0.00265 -0.98011 D19 -3.11543 -0.00004 0.00132 -0.00322 -0.00190 -3.11733 D20 -0.97848 0.00015 0.00184 -0.00156 0.00028 -0.97820 D21 -3.10431 0.00007 0.00182 -0.00226 -0.00044 -3.10476 D22 1.04091 0.00009 0.00161 -0.00131 0.00030 1.04121 D23 -2.99451 0.00012 0.00186 -0.00255 -0.00070 -2.99520 D24 1.16285 0.00004 0.00184 -0.00326 -0.00142 1.16143 D25 -0.97512 0.00006 0.00163 -0.00231 -0.00067 -0.97579 D26 -1.04350 0.00007 0.00295 -0.00786 -0.00491 -1.04841 D27 1.00572 0.00004 0.00297 -0.00845 -0.00547 1.00025 D28 3.12048 0.00003 0.00244 -0.00728 -0.00484 3.11564 D29 1.07733 0.00001 0.00242 -0.00879 -0.00637 1.07096 D30 3.12655 -0.00003 0.00244 -0.00938 -0.00693 3.11962 D31 -1.04188 -0.00003 0.00191 -0.00821 -0.00630 -1.04817 D32 3.08524 -0.00004 0.00238 -0.00896 -0.00657 3.07867 D33 -1.14872 -0.00008 0.00240 -0.00954 -0.00714 -1.15586 D34 0.96603 -0.00008 0.00187 -0.00837 -0.00650 0.95953 D35 3.14018 0.00005 0.00038 0.00225 0.00263 -3.14037 D36 -0.01040 -0.00004 -0.00070 -0.00032 -0.00102 -0.01141 D37 1.02502 -0.00002 0.00076 0.00094 0.00170 1.02673 D38 -2.12555 -0.00010 -0.00032 -0.00162 -0.00195 -2.12750 D39 -1.00702 0.00007 0.00053 0.00274 0.00327 -1.00375 D40 2.12559 -0.00002 -0.00055 0.00017 -0.00038 2.12521 D41 -0.00178 0.00003 -0.00208 0.00448 0.00240 0.00062 D42 -2.04717 0.00011 -0.00215 0.00584 0.00369 -2.04349 D43 2.11553 0.00011 -0.00254 0.00547 0.00293 2.11846 D44 -2.11840 -0.00002 -0.00188 0.00342 0.00154 -2.11685 D45 2.11939 0.00006 -0.00195 0.00479 0.00283 2.12222 D46 -0.00109 0.00006 -0.00234 0.00442 0.00207 0.00098 D47 2.04432 -0.00007 -0.00194 0.00376 0.00181 2.04613 D48 -0.00108 0.00001 -0.00202 0.00512 0.00310 0.00202 D49 -2.12156 0.00002 -0.00241 0.00475 0.00234 -2.11922 D50 -1.14873 -0.00002 0.00131 -0.00165 -0.00034 -1.14907 D51 0.97709 -0.00008 0.00131 -0.00220 -0.00088 0.97621 D52 2.99488 0.00004 0.00202 -0.00384 -0.00182 2.99306 D53 3.11515 0.00012 0.00148 -0.00171 -0.00023 3.11492 D54 -1.04221 0.00006 0.00148 -0.00225 -0.00077 -1.04298 D55 0.97557 0.00018 0.00219 -0.00389 -0.00170 0.97387 D56 0.97753 0.00005 0.00108 -0.00162 -0.00054 0.97699 D57 3.10335 -0.00002 0.00109 -0.00216 -0.00107 3.10227 D58 -1.16206 0.00010 0.00180 -0.00381 -0.00201 -1.16406 D59 1.05182 -0.00004 0.00200 -0.00727 -0.00527 1.04655 D60 -3.11552 0.00005 0.00252 -0.00871 -0.00620 -3.12171 D61 -1.06640 0.00001 0.00260 -0.00928 -0.00668 -1.07307 D62 -3.11138 -0.00010 0.00172 -0.00732 -0.00560 -3.11698 D63 -0.99553 -0.00001 0.00224 -0.00877 -0.00653 -1.00206 D64 1.05359 -0.00005 0.00233 -0.00933 -0.00701 1.04658 D65 -0.95466 -0.00023 0.00193 -0.00910 -0.00717 -0.96183 D66 1.16118 -0.00014 0.00245 -0.01054 -0.00809 1.15309 D67 -3.07288 -0.00018 0.00253 -0.01111 -0.00857 -3.08146 D68 -1.02794 0.00014 0.00037 0.00294 0.00331 -1.02463 D69 2.12684 0.00007 0.00023 0.00071 0.00094 2.12778 D70 3.14087 0.00002 0.00095 0.00084 0.00178 -3.14054 D71 0.01247 -0.00005 0.00080 -0.00139 -0.00059 0.01188 D72 1.00272 -0.00001 0.00029 0.00337 0.00365 1.00637 D73 -2.12568 -0.00008 0.00014 0.00113 0.00127 -2.12440 D74 -0.00630 -0.00002 -0.00317 0.01076 0.00759 0.00130 D75 -2.10890 -0.00004 -0.00394 0.01295 0.00901 -2.09989 D76 2.10019 0.00002 -0.00339 0.01230 0.00890 2.10909 D77 -2.11483 0.00002 -0.00369 0.01220 0.00851 -2.10631 D78 2.06576 0.00000 -0.00446 0.01438 0.00993 2.07568 D79 -0.00834 0.00006 -0.00391 0.01373 0.00982 0.00148 D80 2.09507 -0.00003 -0.00400 0.01190 0.00790 2.10297 D81 -0.00753 -0.00005 -0.00477 0.01409 0.00932 0.00179 D82 -2.08162 0.00001 -0.00423 0.01343 0.00921 -2.07241 D83 0.00170 -0.00012 -0.00150 -0.00124 -0.00274 -0.00104 D84 -3.13022 -0.00003 -0.00034 0.00152 0.00118 -3.12904 D85 3.12911 -0.00005 -0.00135 0.00115 -0.00019 3.12892 D86 -0.00281 0.00004 -0.00019 0.00391 0.00372 0.00092 Item Value Threshold Converged? Maximum Force 0.001878 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.019961 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-1.526736D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.994240 -1.732553 1.160438 2 6 0 3.232122 -0.646873 0.717849 3 6 0 5.280944 -1.655203 0.618476 4 8 0 2.086538 -0.600224 1.134143 5 8 0 6.044995 -2.550395 0.939296 6 6 0 6.499707 0.533472 0.178293 7 1 0 7.511188 0.061637 0.111429 8 6 0 5.417681 -0.453102 -0.286761 9 1 0 5.648982 -0.804689 -1.325593 10 6 0 4.028906 0.230144 -0.220026 11 1 0 3.529141 0.235910 -1.223386 12 6 0 4.187743 1.671514 0.288086 13 1 0 3.195372 2.186017 0.314982 14 6 0 6.188804 0.958222 1.620598 15 1 0 6.211366 0.056303 2.285230 16 1 0 6.985859 1.659630 1.974610 17 6 0 4.821751 1.632345 1.685300 18 1 0 4.921391 2.678351 2.070562 19 1 0 4.144262 1.076945 2.384138 20 6 0 5.166452 2.348795 -0.632337 21 6 0 6.371114 1.755301 -0.690141 22 1 0 7.225567 2.088668 -1.284765 23 1 0 4.866395 3.250629 -1.172390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398360 0.000000 3 C 1.398325 2.285667 0.000000 4 O 2.218600 1.219770 3.403398 0.000000 5 O 2.218866 3.403629 1.219864 4.417071 0.000000 6 C 3.518073 3.515884 2.543510 4.655639 3.208757 7 H 4.085151 4.379513 2.859829 5.559751 3.107699 8 C 2.399493 2.413184 1.511025 3.624517 2.509059 9 H 3.127212 3.168876 2.153656 4.333949 2.886874 10 C 2.399805 1.511169 2.413549 2.509199 3.624920 11 H 3.126304 2.153118 3.168214 2.887588 4.332460 12 C 3.519391 2.544175 3.517285 3.208063 4.658109 13 H 4.087564 2.861629 4.381403 3.108646 5.562708 14 C 3.502589 3.483282 2.942524 4.415198 3.577045 15 H 3.062811 3.439046 2.563788 4.332463 2.938383 16 H 4.595603 4.581479 3.966605 5.460465 4.436374 17 C 3.504681 2.942399 3.486680 3.573447 4.421330 18 H 4.598261 3.967439 4.584487 4.434222 5.466446 19 H 3.068097 2.565164 3.445902 2.934213 4.342574 20 C 4.609287 3.812960 4.196384 4.615521 5.219572 21 C 4.608611 4.195968 3.812150 5.218630 4.615240 22 H 5.569760 5.238440 4.628224 6.284177 5.278362 23 H 5.570892 4.629727 5.238916 5.279845 6.284918 6 7 8 9 10 6 C 0.000000 7 H 1.118121 0.000000 8 C 1.536354 2.192324 0.000000 9 H 2.185424 2.506664 1.120841 0.000000 10 C 2.521016 3.502077 1.549185 2.217613 0.000000 11 H 3.298107 4.203427 2.217789 2.363688 1.120950 12 C 2.579219 3.697053 2.521347 3.297084 1.536539 13 H 3.697055 4.814634 3.502243 4.201906 2.192362 14 C 1.535356 2.197762 2.494893 3.475530 2.929702 15 H 2.179453 2.532780 2.739447 3.754414 3.327110 16 H 2.175163 2.510179 3.469384 4.330295 3.950118 17 C 2.508810 3.489594 2.931424 3.960924 2.495002 18 H 3.266843 4.170424 3.950857 4.918823 3.469443 19 H 3.272497 4.187153 3.331117 4.423441 2.740811 20 C 2.393760 3.358879 2.834284 3.264644 2.439814 21 C 1.504520 2.193349 2.439015 2.734743 2.834264 22 H 2.255227 2.477861 3.274914 3.295269 3.847911 23 H 3.446012 4.337372 3.847841 4.132979 3.275929 11 12 13 14 15 11 H 0.000000 12 C 2.186152 0.000000 13 H 2.506171 1.118140 0.000000 14 C 3.960276 2.507712 3.488947 0.000000 15 H 4.420065 3.269946 4.184947 1.120581 0.000000 16 H 4.919660 3.267103 4.171240 1.119194 1.807479 17 C 3.475820 1.534832 2.197597 1.525602 2.185144 18 H 4.330585 2.174668 2.510697 2.183493 2.930060 19 H 3.754989 2.179183 2.532162 2.185690 2.307469 20 C 2.737592 1.504580 2.192959 2.838065 3.854810 21 C 3.266452 2.393963 3.358739 2.451140 3.430007 22 H 4.135220 3.446194 4.337181 3.285411 4.231309 23 H 3.298390 2.255474 2.477497 3.847685 4.895692 16 17 18 19 20 16 H 0.000000 17 C 2.183532 0.000000 18 H 2.304132 1.119144 0.000000 19 H 2.929490 1.120641 1.807419 0.000000 20 C 3.252901 2.450217 2.733921 3.429519 0.000000 21 C 2.736414 2.838726 3.251953 3.856194 1.344168 22 H 3.296220 3.848097 4.112806 4.896823 2.175611 23 H 4.114246 3.284392 3.293518 4.230280 1.093159 21 22 23 21 C 0.000000 22 H 1.093070 0.000000 23 H 2.175489 2.632200 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 8 0 2.146608 -0.001736 0.132892 2 6 0 1.410122 -1.143571 -0.197576 3 6 0 1.412424 1.142094 -0.195650 4 8 0 1.946947 -2.209878 0.052719 5 8 0 1.952491 2.207189 0.053284 6 6 0 -1.121405 1.290576 -0.031010 7 1 0 -1.147215 2.408341 -0.042382 8 6 0 0.088649 0.775571 -0.825317 9 1 0 0.056771 1.184084 -1.868574 10 6 0 0.087154 -0.773612 -0.827274 11 1 0 0.056600 -1.179601 -1.871672 12 6 0 -1.124733 -1.288638 -0.035419 13 1 0 -1.153721 -2.406279 -0.051980 14 6 0 -1.025833 0.760495 1.406765 15 1 0 -0.088499 1.148363 1.882859 16 1 0 -1.892297 1.150513 1.998138 17 6 0 -1.028907 -0.765102 1.404177 18 1 0 -1.897955 -1.153606 1.992652 19 1 0 -0.094044 -1.159097 1.880237 20 6 0 -2.344678 -0.668356 -0.660514 21 6 0 -2.342636 0.675809 -0.658894 22 1 0 -3.132517 1.321635 -1.051065 23 1 0 -3.136430 -1.310560 -1.055102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963808 0.9030957 0.6743237 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3696712926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000925 0.000037 0.001813 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159907825569 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9966 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 8 0.000042361 0.000002601 0.000088778 2 6 0.000129352 0.000202314 -0.000115778 3 6 0.000014390 -0.000121630 -0.000355515 4 8 -0.000284324 0.000017974 0.000058804 5 8 0.000070178 0.000003855 0.000108353 6 6 -0.000261981 0.000118040 0.000091082 7 1 -0.000020891 0.000020878 -0.000064272 8 6 0.000210029 0.000229591 0.000144931 9 1 -0.000028421 -0.000072305 -0.000050176 10 6 -0.000003513 0.000186986 0.000148993 11 1 0.000048306 0.000025792 -0.000010418 12 6 0.000073606 -0.000120810 -0.000247638 13 1 -0.000000755 -0.000026265 -0.000039603 14 6 -0.000028213 0.000064848 -0.000070078 15 1 0.000013617 -0.000032153 0.000058712 16 1 -0.000056636 0.000008147 -0.000002658 17 6 0.000171074 -0.000091892 0.000044474 18 1 0.000047248 0.000002430 0.000033487 19 1 0.000042989 -0.000028382 0.000048670 20 6 -0.000052005 -0.000304940 -0.000116118 21 6 -0.000135682 -0.000083200 0.000222549 22 1 0.000019971 0.000006786 -0.000023659 23 1 -0.000010701 -0.000008665 0.000047082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355515 RMS 0.000116901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355970 RMS 0.000064873 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 DE= -1.18D-05 DEPred=-1.53D-05 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 2.0182D+00 1.3629D-01 Trust test= 7.74D-01 RLast= 4.54D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.00620 0.00636 0.00975 0.01411 Eigenvalues --- 0.01680 0.01884 0.02139 0.02718 0.03043 Eigenvalues --- 0.03376 0.03598 0.04308 0.04623 0.04669 Eigenvalues --- 0.04950 0.05027 0.05174 0.05343 0.05548 Eigenvalues --- 0.05678 0.06408 0.07749 0.07997 0.08032 Eigenvalues --- 0.08245 0.08743 0.09086 0.09637 0.10869 Eigenvalues --- 0.12313 0.15860 0.16032 0.16160 0.19337 Eigenvalues --- 0.22045 0.22472 0.24763 0.24996 0.25068 Eigenvalues --- 0.26687 0.27096 0.27227 0.28765 0.30197 Eigenvalues --- 0.31626 0.34750 0.35543 0.36115 0.36981 Eigenvalues --- 0.37155 0.37189 0.37217 0.37223 0.37229 Eigenvalues --- 0.37288 0.37389 0.37893 0.43656 0.48388 Eigenvalues --- 0.58084 0.80974 1.02127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.24765559D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78928 0.17902 0.03171 Iteration 1 RMS(Cart)= 0.00094811 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64252 0.00012 0.00027 0.00000 0.00027 2.64279 R2 2.64245 0.00010 0.00020 0.00007 0.00027 2.64272 R3 2.30503 0.00029 0.00012 0.00015 0.00027 2.30530 R4 2.85570 -0.00010 0.00004 -0.00042 -0.00038 2.85532 R5 2.30521 0.00007 0.00011 -0.00005 0.00006 2.30527 R6 2.85542 -0.00007 0.00001 -0.00010 -0.00009 2.85534 R7 2.11294 -0.00002 0.00001 -0.00002 -0.00001 2.11294 R8 2.90329 -0.00018 -0.00017 -0.00012 -0.00029 2.90300 R9 2.90140 -0.00007 -0.00010 -0.00050 -0.00061 2.90080 R10 2.84313 -0.00022 -0.00049 0.00024 -0.00025 2.84288 R11 2.11808 0.00006 0.00005 0.00017 0.00022 2.11830 R12 2.92754 0.00002 -0.00013 0.00022 0.00010 2.92763 R13 2.11829 -0.00001 -0.00016 0.00019 0.00003 2.11832 R14 2.90364 -0.00036 -0.00018 -0.00065 -0.00083 2.90281 R15 2.11298 -0.00001 -0.00001 0.00001 0.00000 2.11298 R16 2.90041 0.00018 -0.00003 0.00066 0.00063 2.90104 R17 2.84324 -0.00024 -0.00026 -0.00027 -0.00053 2.84271 R18 2.11759 0.00006 -0.00008 0.00024 0.00016 2.11775 R19 2.11497 -0.00004 0.00003 -0.00010 -0.00006 2.11491 R20 2.88297 -0.00018 -0.00021 -0.00029 -0.00050 2.88247 R21 2.11488 0.00002 -0.00011 0.00018 0.00007 2.11495 R22 2.11770 0.00002 0.00008 0.00004 0.00012 2.11782 R23 2.54011 -0.00019 -0.00013 -0.00005 -0.00018 2.53992 R24 2.06577 -0.00003 -0.00002 -0.00001 -0.00003 2.06574 R25 2.06560 0.00003 -0.00007 0.00018 0.00012 2.06572 A1 1.91334 0.00004 0.00000 0.00023 0.00024 1.91358 A2 2.01921 0.00007 0.00017 0.00000 0.00017 2.01937 A3 1.93870 -0.00007 -0.00015 -0.00023 -0.00038 1.93832 A4 2.32514 0.00000 -0.00001 0.00020 0.00020 2.32534 A5 2.01952 0.00002 0.00014 -0.00023 -0.00008 2.01944 A6 1.93850 -0.00006 -0.00001 -0.00013 -0.00014 1.93836 A7 2.32498 0.00004 -0.00011 0.00037 0.00026 2.32523 A8 1.92626 0.00000 -0.00018 -0.00020 -0.00037 1.92589 A9 1.93489 -0.00003 0.00016 0.00031 0.00047 1.93536 A10 1.96655 -0.00001 -0.00007 -0.00043 -0.00050 1.96605 A11 1.89588 0.00008 0.00049 0.00014 0.00063 1.89651 A12 1.86145 -0.00008 -0.00001 -0.00026 -0.00027 1.86118 A13 1.87576 0.00005 -0.00038 0.00045 0.00007 1.87583 A14 1.97497 0.00001 -0.00025 0.00058 0.00032 1.97528 A15 1.90115 -0.00004 0.00007 -0.00049 -0.00042 1.90074 A16 1.81722 0.00003 0.00000 -0.00013 -0.00013 1.81709 A17 1.91415 0.00005 -0.00010 0.00052 0.00042 1.91457 A18 1.91251 -0.00004 0.00016 -0.00009 0.00006 1.91258 A19 1.94257 -0.00001 0.00013 -0.00043 -0.00031 1.94226 A20 1.81671 0.00006 0.00018 0.00024 0.00042 1.81713 A21 1.90015 0.00000 0.00011 0.00016 0.00027 1.90042 A22 1.97543 -0.00004 -0.00017 0.00018 0.00001 1.97544 A23 1.94270 -0.00001 0.00013 -0.00041 -0.00029 1.94241 A24 1.91272 0.00000 -0.00019 -0.00005 -0.00024 1.91248 A25 1.91480 -0.00001 -0.00003 -0.00013 -0.00016 1.91464 A26 1.92607 -0.00004 -0.00002 -0.00016 -0.00018 1.92590 A27 1.89631 0.00004 -0.00008 0.00021 0.00014 1.89645 A28 1.86211 -0.00005 -0.00055 -0.00022 -0.00077 1.86134 A29 1.93527 0.00004 0.00014 0.00015 0.00029 1.93556 A30 1.96590 0.00000 -0.00008 -0.00002 -0.00010 1.96580 A31 1.87515 0.00001 0.00056 0.00004 0.00061 1.87576 A32 1.90755 0.00002 0.00028 0.00009 0.00037 1.90792 A33 1.90319 0.00002 -0.00009 0.00007 -0.00002 1.90317 A34 1.92147 -0.00002 -0.00007 -0.00041 -0.00048 1.92100 A35 1.87808 -0.00001 0.00001 0.00005 0.00006 1.87814 A36 1.92681 0.00001 -0.00002 0.00045 0.00043 1.92723 A37 1.92604 -0.00003 -0.00011 -0.00024 -0.00035 1.92569 A38 1.92071 -0.00002 0.00003 0.00035 0.00039 1.92110 A39 1.90319 0.00004 0.00031 -0.00012 0.00019 1.90338 A40 1.90775 0.00005 -0.00013 0.00050 0.00037 1.90812 A41 1.92604 -0.00004 0.00006 -0.00043 -0.00037 1.92566 A42 1.92749 -0.00002 -0.00028 -0.00018 -0.00047 1.92702 A43 1.87798 0.00000 0.00001 -0.00012 -0.00011 1.87787 A44 1.99383 0.00001 0.00016 -0.00030 -0.00014 1.99369 A45 2.08867 -0.00004 -0.00006 -0.00009 -0.00014 2.08852 A46 2.20063 0.00002 -0.00011 0.00038 0.00026 2.20089 A47 1.99363 0.00003 -0.00012 0.00017 0.00004 1.99368 A48 2.08848 -0.00001 -0.00002 0.00005 0.00003 2.08851 A49 2.20099 -0.00002 0.00015 -0.00021 -0.00006 2.20093 D1 -3.13316 -0.00004 -0.00063 -0.00088 -0.00152 -3.13468 D2 0.02396 -0.00002 -0.00166 0.00073 -0.00093 0.02303 D3 3.13619 -0.00004 -0.00045 -0.00060 -0.00105 3.13514 D4 -0.02352 0.00004 0.00102 -0.00023 0.00079 -0.02273 D5 -0.01464 -0.00002 0.00158 -0.00091 0.00067 -0.01397 D6 2.05878 0.00000 0.00187 -0.00118 0.00069 2.05947 D7 -2.09015 -0.00003 0.00180 -0.00110 0.00069 -2.08947 D8 -3.13704 0.00001 0.00032 0.00109 0.00141 -3.13563 D9 -1.06361 0.00003 0.00061 0.00082 0.00142 -1.06219 D10 1.07064 -0.00001 0.00053 0.00090 0.00143 1.07206 D11 2.08890 -0.00007 0.00005 -0.00024 -0.00019 2.08872 D12 -2.06046 -0.00004 -0.00019 0.00046 0.00027 -2.06019 D13 0.01356 -0.00005 -0.00001 -0.00035 -0.00035 0.01321 D14 -1.07508 0.00003 0.00188 0.00021 0.00209 -1.07299 D15 1.05875 0.00007 0.00163 0.00091 0.00254 1.06129 D16 3.13277 0.00005 0.00182 0.00010 0.00192 3.13469 D17 1.14644 0.00002 0.00070 0.00041 0.00112 1.14756 D18 -0.98011 0.00003 0.00085 0.00028 0.00113 -0.97898 D19 -3.11733 0.00004 0.00065 0.00054 0.00119 -3.11613 D20 -0.97820 0.00001 0.00029 0.00007 0.00036 -0.97784 D21 -3.10476 0.00002 0.00044 -0.00007 0.00037 -3.10438 D22 1.04121 0.00003 0.00025 0.00019 0.00044 1.04165 D23 -2.99520 -0.00005 0.00050 -0.00039 0.00011 -2.99509 D24 1.16143 -0.00003 0.00065 -0.00053 0.00012 1.16155 D25 -0.97579 -0.00003 0.00046 -0.00027 0.00019 -0.97560 D26 -1.04841 -0.00001 0.00160 -0.00070 0.00090 -1.04750 D27 1.00025 0.00001 0.00173 -0.00054 0.00118 1.00143 D28 3.11564 -0.00002 0.00149 -0.00105 0.00044 3.11608 D29 1.07096 0.00002 0.00181 -0.00066 0.00115 1.07211 D30 3.11962 0.00004 0.00193 -0.00051 0.00142 3.12104 D31 -1.04817 0.00001 0.00169 -0.00101 0.00068 -1.04749 D32 3.07867 -0.00001 0.00184 -0.00066 0.00119 3.07985 D33 -1.15586 0.00001 0.00197 -0.00050 0.00146 -1.15440 D34 0.95953 -0.00002 0.00173 -0.00101 0.00072 0.96025 D35 -3.14037 -0.00004 -0.00048 -0.00136 -0.00184 3.14097 D36 -0.01141 -0.00003 0.00008 -0.00104 -0.00096 -0.01238 D37 1.02673 0.00002 -0.00021 -0.00068 -0.00089 1.02584 D38 -2.12750 0.00004 0.00035 -0.00036 -0.00002 -2.12752 D39 -1.00375 -0.00005 -0.00059 -0.00093 -0.00152 -1.00527 D40 2.12521 -0.00003 -0.00003 -0.00062 -0.00065 2.12457 D41 0.00062 0.00004 -0.00091 0.00072 -0.00018 0.00044 D42 -2.04349 0.00001 -0.00119 0.00059 -0.00060 -2.04409 D43 2.11846 0.00003 -0.00111 0.00105 -0.00005 2.11841 D44 -2.11685 0.00003 -0.00069 0.00017 -0.00052 -2.11738 D45 2.12222 0.00000 -0.00097 0.00003 -0.00094 2.12129 D46 0.00098 0.00002 -0.00089 0.00050 -0.00039 0.00059 D47 2.04613 0.00000 -0.00076 -0.00014 -0.00089 2.04524 D48 0.00202 -0.00003 -0.00104 -0.00027 -0.00131 0.00071 D49 -2.11922 -0.00001 -0.00096 0.00019 -0.00076 -2.11998 D50 -1.14907 0.00002 0.00032 0.00041 0.00073 -1.14834 D51 0.97621 0.00007 0.00044 0.00063 0.00107 0.97728 D52 2.99306 0.00008 0.00077 0.00067 0.00144 2.99450 D53 3.11492 -0.00003 0.00033 0.00003 0.00036 3.11528 D54 -1.04298 0.00002 0.00045 0.00024 0.00069 -1.04229 D55 0.97387 0.00003 0.00078 0.00029 0.00107 0.97493 D56 0.97699 0.00000 0.00032 0.00065 0.00098 0.97797 D57 3.10227 0.00004 0.00044 0.00087 0.00131 3.10358 D58 -1.16406 0.00005 0.00077 0.00092 0.00168 -1.16238 D59 1.04655 0.00001 0.00149 -0.00102 0.00048 1.04703 D60 -3.12171 -0.00003 0.00179 -0.00141 0.00038 -3.12134 D61 -1.07307 0.00002 0.00191 -0.00134 0.00057 -1.07250 D62 -3.11698 0.00001 0.00151 -0.00099 0.00053 -3.11645 D63 -1.00206 -0.00003 0.00181 -0.00138 0.00043 -1.00163 D64 1.04658 0.00002 0.00192 -0.00130 0.00062 1.04720 D65 -0.96183 0.00004 0.00188 -0.00089 0.00099 -0.96084 D66 1.15309 0.00000 0.00218 -0.00128 0.00089 1.15398 D67 -3.08146 0.00005 0.00229 -0.00121 0.00108 -3.08037 D68 -1.02463 -0.00009 -0.00063 -0.00128 -0.00191 -1.02654 D69 2.12778 -0.00004 -0.00015 -0.00013 -0.00029 2.12749 D70 -3.14054 -0.00001 -0.00019 -0.00092 -0.00111 3.14154 D71 0.01188 0.00004 0.00028 0.00022 0.00050 0.01238 D72 1.00637 -0.00006 -0.00071 -0.00112 -0.00183 1.00454 D73 -2.12440 -0.00002 -0.00024 0.00002 -0.00022 -2.12462 D74 0.00130 0.00000 -0.00221 0.00140 -0.00081 0.00048 D75 -2.09989 -0.00001 -0.00266 0.00160 -0.00106 -2.10095 D76 2.10909 0.00003 -0.00253 0.00213 -0.00040 2.10870 D77 -2.10631 -0.00002 -0.00250 0.00126 -0.00124 -2.10756 D78 2.07568 -0.00003 -0.00295 0.00146 -0.00149 2.07420 D79 0.00148 0.00001 -0.00282 0.00200 -0.00083 0.00066 D80 2.10297 -0.00001 -0.00243 0.00107 -0.00137 2.10161 D81 0.00179 -0.00001 -0.00288 0.00127 -0.00161 0.00017 D82 -2.07241 0.00003 -0.00275 0.00180 -0.00095 -2.07337 D83 -0.00104 0.00002 0.00029 0.00128 0.00157 0.00053 D84 -3.12904 0.00001 -0.00031 0.00094 0.00062 -3.12842 D85 3.12892 -0.00003 -0.00022 0.00004 -0.00017 3.12875 D86 0.00092 -0.00004 -0.00082 -0.00030 -0.00112 -0.00020 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004791 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-1.610476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.993448 -1.731969 1.160146 2 6 0 3.231251 -0.646435 0.716881 3 6 0 5.280445 -1.655067 0.618447 4 8 0 2.084923 -0.600381 1.131608 5 8 0 6.044584 -2.549624 0.940942 6 6 0 6.499601 0.533592 0.178696 7 1 0 7.511008 0.061759 0.110749 8 6 0 5.417715 -0.452843 -0.286469 9 1 0 5.648801 -0.804760 -1.325360 10 6 0 4.028880 0.230435 -0.220089 11 1 0 3.530002 0.236842 -1.223906 12 6 0 4.187860 1.671198 0.288369 13 1 0 3.195466 2.185651 0.315390 14 6 0 6.189637 0.958443 1.620832 15 1 0 6.213534 0.056939 2.286119 16 1 0 6.986181 1.660915 1.973783 17 6 0 4.822457 1.631691 1.685671 18 1 0 4.921905 2.677539 2.071523 19 1 0 4.145729 1.075601 2.384796 20 6 0 5.165785 2.347869 -0.632877 21 6 0 6.370788 1.755202 -0.689783 22 1 0 7.225203 2.088704 -1.284498 23 1 0 4.865318 3.249543 -1.172940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398504 0.000000 3 C 1.398467 2.286093 0.000000 4 O 2.218958 1.219913 3.403976 0.000000 5 O 2.218956 3.403993 1.219894 4.417557 0.000000 6 C 3.518069 3.516279 2.543610 4.656535 3.208470 7 H 4.085574 4.380097 2.860186 5.560843 3.107883 8 C 2.399456 2.413464 1.510979 3.624942 2.509181 9 H 3.126923 3.168653 2.153392 4.333554 2.887441 10 C 2.399444 1.510968 2.413436 2.509244 3.624883 11 H 3.126452 2.153157 3.168223 2.887498 4.332907 12 C 3.518428 2.543648 3.516637 3.208343 4.657103 13 H 4.086335 2.860627 4.380651 3.108294 5.561620 14 C 3.503398 3.484940 2.943101 4.417912 3.576286 15 H 3.065418 3.442565 2.565687 4.337095 2.938063 16 H 4.596751 4.582921 3.967646 5.463062 4.436440 17 C 3.503947 2.942847 3.485901 3.575364 4.419458 18 H 4.597434 3.967640 4.583826 4.435838 5.464600 19 H 3.066824 2.565856 3.444433 2.937059 4.339657 20 C 4.608078 3.811840 4.195528 4.614899 5.218680 21 C 4.608073 4.195623 3.811856 5.218704 4.614888 22 H 5.569387 5.238145 4.628079 6.284205 5.278308 23 H 5.569461 4.628200 5.237995 5.278584 6.284066 6 7 8 9 10 6 C 0.000000 7 H 1.118117 0.000000 8 C 1.536201 2.191911 0.000000 9 H 2.185688 2.506208 1.120956 0.000000 10 C 2.520991 3.501873 1.549237 2.217521 0.000000 11 H 3.297555 4.202423 2.217637 2.363162 1.120968 12 C 2.578822 3.696641 2.520820 3.296793 1.536100 13 H 3.696660 4.814218 3.501753 4.201604 2.191846 14 C 1.535035 2.197820 2.495074 3.475837 2.930505 15 H 2.179510 2.532922 2.740696 3.755560 3.329248 16 H 2.174846 2.510705 3.469409 4.330414 3.950314 17 C 2.507909 3.489036 2.930692 3.960486 2.495036 18 H 3.266256 4.170179 3.950348 4.918699 3.469480 19 H 3.271294 4.186199 3.330127 4.422696 2.741055 20 C 2.393599 3.358474 2.833276 3.263725 2.438539 21 C 1.504387 2.192875 2.438539 2.734708 2.833736 22 H 2.255174 2.477278 3.274529 3.295277 3.847417 23 H 3.445894 4.336991 3.846899 4.132124 3.274533 11 12 13 14 15 11 H 0.000000 12 C 2.185665 0.000000 13 H 2.505834 1.118140 0.000000 14 C 3.960670 2.508105 3.489310 0.000000 15 H 4.421989 3.271115 4.186159 1.120664 0.000000 16 H 4.919184 3.266700 4.170748 1.119162 1.807561 17 C 3.475872 1.535164 2.198100 1.525336 2.185287 18 H 4.330617 2.175128 2.511284 2.183016 2.929489 19 H 3.755712 2.179797 2.533308 2.185161 2.307212 20 C 2.735239 1.504299 2.192643 2.838659 3.855733 21 C 3.265083 2.393536 3.358322 2.450833 3.429988 22 H 4.133712 3.445821 4.336799 3.284940 4.230940 23 H 3.295759 2.255115 2.476973 3.848132 4.896477 16 17 18 19 20 16 H 0.000000 17 C 2.183017 0.000000 18 H 2.303110 1.119182 0.000000 19 H 2.929111 1.120702 1.807427 0.000000 20 C 3.252757 2.450806 2.735314 3.430092 0.000000 21 C 2.735358 2.838198 3.251889 3.855617 1.344070 22 H 3.294925 3.847591 4.112760 4.896250 2.175541 23 H 4.113838 3.284956 3.294985 4.230994 1.093144 21 22 23 21 C 0.000000 22 H 1.093131 0.000000 23 H 2.175531 2.632309 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 8 0 2.146298 -0.000310 0.133118 2 6 0 1.410927 -1.143197 -0.196807 3 6 0 1.411462 1.142896 -0.196740 4 8 0 1.949148 -2.209045 0.053141 5 8 0 1.950301 2.208512 0.052772 6 6 0 -1.122585 1.289594 -0.032297 7 1 0 -1.149642 2.407298 -0.046088 8 6 0 0.087890 0.774807 -0.825807 9 1 0 0.056206 1.181984 -1.869715 10 6 0 0.087730 -0.774430 -0.826237 11 1 0 0.056709 -1.181178 -1.870347 12 6 0 -1.123286 -1.289228 -0.033755 13 1 0 -1.151163 -2.406919 -0.048861 14 6 0 -1.027329 0.762145 1.406124 15 1 0 -0.091215 1.152434 1.882833 16 1 0 -1.895232 1.151201 1.995958 17 6 0 -1.028152 -0.763190 1.405329 18 1 0 -1.896600 -1.151908 1.994621 19 1 0 -0.092669 -1.154778 1.882300 20 6 0 -2.343006 -0.671221 -0.660864 21 6 0 -2.342854 0.672849 -0.659790 22 1 0 -3.133376 1.317385 -1.052963 23 1 0 -3.133782 -1.314923 -1.054926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961807 0.9032009 0.6743963 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3743998722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000453 0.000059 -0.000402 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909309081 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9966 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 8 -0.000008945 0.000015975 0.000023963 2 6 -0.000019884 -0.000044505 -0.000005959 3 6 -0.000027230 -0.000018196 -0.000062655 4 8 0.000075977 0.000000081 -0.000019211 5 8 -0.000018710 0.000030198 0.000013121 6 6 -0.000034820 -0.000033851 -0.000077532 7 1 0.000017232 0.000003836 -0.000007390 8 6 0.000055114 -0.000002333 0.000057091 9 1 -0.000002255 -0.000012879 -0.000002721 10 6 -0.000034154 0.000018715 0.000042202 11 1 0.000013920 -0.000003057 -0.000013939 12 6 -0.000038178 -0.000023446 0.000034675 13 1 0.000000777 0.000003803 0.000028601 14 6 0.000029750 0.000005626 -0.000016936 15 1 -0.000003366 0.000007727 0.000011533 16 1 0.000006414 0.000001460 0.000026428 17 6 -0.000069591 0.000019153 0.000020407 18 1 -0.000004511 0.000001027 -0.000010512 19 1 -0.000002226 0.000006987 -0.000029352 20 6 0.000055855 0.000058909 0.000010960 21 6 0.000012093 -0.000020544 -0.000016332 22 1 -0.000001193 -0.000003266 -0.000001473 23 1 -0.000002068 -0.000011420 -0.000004970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077532 RMS 0.000028333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077922 RMS 0.000014156 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -1.48D-06 DEPred=-1.61D-06 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.0182D+00 3.0316D-02 Trust test= 9.21D-01 RLast= 1.01D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.00620 0.00622 0.00981 0.01428 Eigenvalues --- 0.01694 0.01982 0.02151 0.02716 0.03125 Eigenvalues --- 0.03363 0.03548 0.04315 0.04566 0.04683 Eigenvalues --- 0.04944 0.05032 0.05181 0.05368 0.05522 Eigenvalues --- 0.05673 0.06400 0.07738 0.07985 0.08043 Eigenvalues --- 0.08236 0.08690 0.09131 0.09845 0.10944 Eigenvalues --- 0.12311 0.15888 0.16005 0.16289 0.19473 Eigenvalues --- 0.22092 0.22490 0.24744 0.25021 0.25252 Eigenvalues --- 0.26628 0.27132 0.27426 0.28838 0.30148 Eigenvalues --- 0.32044 0.35001 0.35471 0.36320 0.36982 Eigenvalues --- 0.37107 0.37192 0.37196 0.37221 0.37229 Eigenvalues --- 0.37366 0.37511 0.38022 0.43648 0.48459 Eigenvalues --- 0.58300 0.81252 1.03419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-6.55220012D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84915 0.11174 0.03208 0.00704 Iteration 1 RMS(Cart)= 0.00039454 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64279 -0.00003 0.00001 -0.00006 -0.00005 2.64274 R2 2.64272 -0.00001 0.00000 0.00000 0.00000 2.64272 R3 2.30530 -0.00008 -0.00002 -0.00004 -0.00006 2.30524 R4 2.85532 -0.00001 0.00006 -0.00011 -0.00005 2.85526 R5 2.30527 -0.00003 0.00001 -0.00004 -0.00002 2.30524 R6 2.85534 -0.00002 0.00002 -0.00006 -0.00004 2.85529 R7 2.11294 0.00001 0.00001 0.00002 0.00002 2.11296 R8 2.90300 -0.00002 0.00001 -0.00014 -0.00012 2.90287 R9 2.90080 0.00005 0.00007 0.00013 0.00020 2.90100 R10 2.84288 0.00000 -0.00004 -0.00003 -0.00006 2.84282 R11 2.11830 0.00001 -0.00002 0.00004 0.00002 2.11832 R12 2.92763 0.00002 -0.00004 0.00012 0.00008 2.92772 R13 2.11832 0.00001 -0.00003 0.00004 0.00001 2.11833 R14 2.90281 0.00001 0.00009 -0.00006 0.00004 2.90285 R15 2.11298 0.00000 0.00000 -0.00001 -0.00001 2.11297 R16 2.90104 -0.00005 -0.00010 -0.00001 -0.00011 2.90093 R17 2.84271 0.00006 0.00003 0.00010 0.00013 2.84285 R18 2.11775 0.00000 -0.00004 0.00003 -0.00001 2.11774 R19 2.11491 0.00001 0.00002 0.00001 0.00003 2.11494 R20 2.88247 0.00005 0.00004 0.00009 0.00013 2.88260 R21 2.11495 0.00000 -0.00003 0.00002 -0.00001 2.11493 R22 2.11782 -0.00002 0.00000 -0.00004 -0.00005 2.11777 R23 2.53992 0.00001 0.00001 -0.00001 -0.00001 2.53992 R24 2.06574 -0.00001 0.00000 -0.00003 -0.00002 2.06572 R25 2.06572 0.00000 -0.00003 0.00003 0.00000 2.06572 A1 1.91358 -0.00002 -0.00004 -0.00002 -0.00006 1.91352 A2 2.01937 -0.00001 0.00001 -0.00004 -0.00003 2.01934 A3 1.93832 0.00002 0.00003 0.00006 0.00009 1.93841 A4 2.32534 -0.00001 -0.00003 -0.00002 -0.00005 2.32529 A5 2.01944 -0.00002 0.00004 -0.00010 -0.00006 2.01937 A6 1.93836 0.00002 0.00002 0.00003 0.00005 1.93841 A7 2.32523 0.00000 -0.00006 0.00008 0.00002 2.32526 A8 1.92589 0.00000 0.00002 0.00003 0.00005 1.92594 A9 1.93536 0.00001 -0.00004 0.00011 0.00007 1.93543 A10 1.96605 -0.00001 0.00007 -0.00016 -0.00010 1.96595 A11 1.89651 -0.00001 0.00000 0.00001 0.00000 1.89652 A12 1.86118 0.00002 0.00004 0.00002 0.00005 1.86123 A13 1.87583 -0.00001 -0.00008 -0.00001 -0.00009 1.87574 A14 1.97528 0.00002 -0.00010 0.00027 0.00018 1.97546 A15 1.90074 -0.00001 0.00008 -0.00023 -0.00015 1.90059 A16 1.81709 -0.00001 0.00002 -0.00004 -0.00002 1.81707 A17 1.91457 -0.00001 -0.00008 0.00014 0.00005 1.91462 A18 1.91258 0.00000 0.00002 -0.00005 -0.00003 1.91255 A19 1.94226 0.00001 0.00007 -0.00010 -0.00003 1.94223 A20 1.81713 -0.00001 -0.00003 -0.00002 -0.00005 1.81709 A21 1.90042 0.00001 -0.00002 0.00012 0.00010 1.90052 A22 1.97544 0.00001 -0.00004 0.00011 0.00007 1.97551 A23 1.94241 -0.00001 0.00007 -0.00023 -0.00016 1.94224 A24 1.91248 0.00001 0.00000 0.00006 0.00006 1.91254 A25 1.91464 0.00000 0.00002 -0.00005 -0.00003 1.91461 A26 1.92590 0.00001 0.00002 0.00008 0.00010 1.92600 A27 1.89645 0.00001 -0.00004 0.00004 0.00000 1.89645 A28 1.86134 -0.00001 0.00001 -0.00005 -0.00004 1.86130 A29 1.93556 -0.00002 -0.00002 -0.00016 -0.00018 1.93539 A30 1.96580 0.00001 0.00000 0.00012 0.00012 1.96592 A31 1.87576 0.00000 0.00002 -0.00003 -0.00001 1.87575 A32 1.90792 0.00000 0.00000 0.00005 0.00005 1.90797 A33 1.90317 0.00001 -0.00002 0.00019 0.00018 1.90335 A34 1.92100 0.00000 0.00006 0.00000 0.00005 1.92105 A35 1.87814 -0.00001 -0.00001 -0.00011 -0.00012 1.87802 A36 1.92723 -0.00001 -0.00006 -0.00008 -0.00015 1.92708 A37 1.92569 0.00000 0.00003 -0.00003 0.00000 1.92569 A38 1.92110 0.00000 -0.00005 -0.00001 -0.00006 1.92104 A39 1.90338 0.00000 0.00003 -0.00005 -0.00002 1.90336 A40 1.90812 -0.00001 -0.00008 -0.00005 -0.00013 1.90799 A41 1.92566 0.00001 0.00007 -0.00001 0.00005 1.92572 A42 1.92702 0.00001 0.00001 0.00006 0.00007 1.92709 A43 1.87787 0.00000 0.00002 0.00006 0.00008 1.87795 A44 1.99369 0.00000 0.00005 -0.00002 0.00003 1.99372 A45 2.08852 0.00000 0.00001 -0.00004 -0.00002 2.08850 A46 2.20089 0.00000 -0.00006 0.00006 0.00000 2.20090 A47 1.99368 0.00000 -0.00003 0.00005 0.00002 1.99369 A48 2.08851 0.00000 -0.00001 0.00000 -0.00001 2.08850 A49 2.20093 0.00000 0.00004 -0.00005 -0.00001 2.20092 D1 -3.13468 -0.00001 0.00011 -0.00037 -0.00026 -3.13494 D2 0.02303 -0.00001 -0.00018 -0.00025 -0.00044 0.02260 D3 3.13514 0.00000 0.00008 -0.00046 -0.00038 3.13475 D4 -0.02273 0.00001 0.00007 0.00005 0.00013 -0.02260 D5 -0.01397 0.00001 0.00021 0.00034 0.00055 -0.01342 D6 2.05947 -0.00001 0.00026 0.00012 0.00038 2.05985 D7 -2.08947 0.00000 0.00025 0.00021 0.00046 -2.08900 D8 -3.13563 0.00000 -0.00015 0.00048 0.00033 -3.13530 D9 -1.06219 -0.00001 -0.00009 0.00026 0.00017 -1.06202 D10 1.07206 -0.00001 -0.00011 0.00035 0.00025 1.07231 D11 2.08872 0.00000 0.00004 0.00021 0.00025 2.08897 D12 -2.06019 0.00000 -0.00007 0.00040 0.00033 -2.05985 D13 0.01321 -0.00001 0.00006 0.00015 0.00021 0.01342 D14 -1.07299 0.00001 0.00004 0.00084 0.00089 -1.07211 D15 1.06129 0.00001 -0.00007 0.00104 0.00097 1.06225 D16 3.13469 0.00001 0.00006 0.00079 0.00084 3.13553 D17 1.14756 0.00000 -0.00003 0.00032 0.00029 1.14786 D18 -0.97898 0.00000 0.00000 0.00033 0.00033 -0.97866 D19 -3.11613 0.00000 -0.00005 0.00040 0.00035 -3.11578 D20 -0.97784 0.00000 0.00001 0.00016 0.00017 -0.97767 D21 -3.10438 0.00000 0.00004 0.00016 0.00020 -3.10418 D22 1.04165 -0.00001 -0.00001 0.00024 0.00023 1.04188 D23 -2.99509 0.00000 0.00009 0.00015 0.00024 -2.99485 D24 1.16155 0.00000 0.00012 0.00016 0.00028 1.16183 D25 -0.97560 0.00000 0.00007 0.00023 0.00030 -0.97530 D26 -1.04750 -0.00001 0.00018 -0.00005 0.00013 -1.04738 D27 1.00143 0.00000 0.00016 -0.00006 0.00011 1.00154 D28 3.11608 0.00000 0.00023 0.00002 0.00025 3.11633 D29 1.07211 -0.00001 0.00018 0.00006 0.00024 1.07235 D30 3.12104 -0.00001 0.00016 0.00006 0.00022 3.12126 D31 -1.04749 0.00000 0.00022 0.00014 0.00036 -1.04713 D32 3.07985 0.00000 0.00018 0.00008 0.00026 3.08011 D33 -1.15440 0.00001 0.00016 0.00008 0.00024 -1.15416 D34 0.96025 0.00001 0.00023 0.00016 0.00038 0.96064 D35 3.14097 0.00001 0.00019 0.00026 0.00045 3.14142 D36 -0.01238 0.00001 0.00016 0.00010 0.00026 -0.01212 D37 1.02584 0.00001 0.00010 0.00030 0.00040 1.02624 D38 -2.12752 0.00000 0.00006 0.00015 0.00021 -2.12730 D39 -1.00527 0.00001 0.00012 0.00029 0.00041 -1.00485 D40 2.12457 0.00001 0.00009 0.00014 0.00022 2.12479 D41 0.00044 0.00000 -0.00015 -0.00028 -0.00044 0.00000 D42 -2.04409 0.00001 -0.00015 -0.00031 -0.00045 -2.04454 D43 2.11841 0.00001 -0.00022 -0.00013 -0.00035 2.11806 D44 -2.11738 -0.00002 -0.00006 -0.00055 -0.00062 -2.11799 D45 2.12129 -0.00001 -0.00005 -0.00058 -0.00063 2.12065 D46 0.00059 -0.00001 -0.00012 -0.00041 -0.00053 0.00007 D47 2.04524 -0.00001 -0.00002 -0.00062 -0.00064 2.04460 D48 0.00071 -0.00001 -0.00001 -0.00065 -0.00066 0.00006 D49 -2.11998 -0.00001 -0.00008 -0.00047 -0.00055 -2.12053 D50 -1.14834 0.00000 -0.00004 0.00046 0.00042 -1.14792 D51 0.97728 -0.00001 -0.00007 0.00034 0.00027 0.97755 D52 2.99450 -0.00001 -0.00006 0.00030 0.00024 2.99474 D53 3.11528 0.00001 0.00002 0.00038 0.00039 3.11567 D54 -1.04229 -0.00001 -0.00001 0.00026 0.00024 -1.04205 D55 0.97493 -0.00001 0.00000 0.00022 0.00022 0.97515 D56 0.97797 0.00001 -0.00008 0.00066 0.00058 0.97854 D57 3.10358 0.00000 -0.00011 0.00053 0.00043 3.10401 D58 -1.16238 0.00000 -0.00010 0.00050 0.00040 -1.16198 D59 1.04703 0.00000 0.00022 0.00010 0.00032 1.04735 D60 -3.12134 0.00000 0.00029 0.00005 0.00034 -3.12099 D61 -1.07250 -0.00001 0.00029 0.00007 0.00036 -1.07215 D62 -3.11645 0.00000 0.00021 0.00013 0.00034 -3.11611 D63 -1.00163 0.00000 0.00029 0.00007 0.00036 -1.00127 D64 1.04720 0.00000 0.00028 0.00009 0.00037 1.04758 D65 -0.96084 0.00000 0.00021 0.00016 0.00037 -0.96047 D66 1.15398 0.00001 0.00029 0.00010 0.00039 1.15437 D67 -3.08037 0.00000 0.00028 0.00012 0.00040 -3.07997 D68 -1.02654 0.00002 0.00017 0.00031 0.00048 -1.02605 D69 2.12749 0.00001 0.00002 -0.00021 -0.00020 2.12730 D70 3.14154 0.00000 0.00014 0.00017 0.00031 -3.14134 D71 0.01238 -0.00001 -0.00002 -0.00035 -0.00037 0.01201 D72 1.00454 0.00002 0.00015 0.00032 0.00046 1.00500 D73 -2.12462 0.00001 -0.00001 -0.00020 -0.00022 -2.12483 D74 0.00048 0.00000 -0.00031 -0.00029 -0.00060 -0.00012 D75 -2.10095 0.00000 -0.00036 -0.00022 -0.00058 -2.10153 D76 2.10870 -0.00002 -0.00043 -0.00033 -0.00076 2.10794 D77 -2.10756 0.00000 -0.00030 -0.00030 -0.00060 -2.10815 D78 2.07420 0.00000 -0.00035 -0.00022 -0.00057 2.07362 D79 0.00066 -0.00001 -0.00043 -0.00033 -0.00075 -0.00009 D80 2.10161 0.00001 -0.00027 -0.00008 -0.00035 2.10125 D81 0.00017 0.00002 -0.00032 0.00000 -0.00033 -0.00016 D82 -2.07337 0.00000 -0.00040 -0.00011 -0.00051 -2.07387 D83 0.00053 0.00000 -0.00019 -0.00045 -0.00065 -0.00012 D84 -3.12842 0.00000 -0.00015 -0.00028 -0.00044 -3.12886 D85 3.12875 0.00001 -0.00002 0.00011 0.00008 3.12883 D86 -0.00020 0.00001 0.00002 0.00028 0.00029 0.00009 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001957 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.075741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.993153 -1.731852 1.160163 2 6 0 3.231030 -0.646497 0.716414 3 6 0 5.280252 -1.654979 0.618712 4 8 0 2.084550 -0.600563 1.130639 5 8 0 6.044466 -2.549176 0.941977 6 6 0 6.499649 0.533533 0.178467 7 1 0 7.511090 0.061776 0.110316 8 6 0 5.417727 -0.452923 -0.286356 9 1 0 5.648703 -0.805188 -1.325163 10 6 0 4.028924 0.230536 -0.220133 11 1 0 3.530436 0.237191 -1.224148 12 6 0 4.187887 1.671223 0.288607 13 1 0 3.195517 2.185697 0.315922 14 6 0 6.189914 0.958622 1.620697 15 1 0 6.214158 0.057284 2.286190 16 1 0 6.986318 1.661346 1.973508 17 6 0 4.822473 1.631466 1.685844 18 1 0 4.921568 2.677219 2.072022 19 1 0 4.145854 1.074901 2.384658 20 6 0 5.165876 2.348055 -0.632569 21 6 0 6.370692 1.755069 -0.690036 22 1 0 7.224939 2.088400 -1.285085 23 1 0 4.865346 3.249704 -1.172613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398477 0.000000 3 C 1.398465 2.286022 0.000000 4 O 2.218885 1.219881 3.403877 0.000000 5 O 2.218899 3.403894 1.219882 4.417423 0.000000 6 C 3.518269 3.516494 2.543684 4.656813 3.208307 7 H 4.085971 4.380402 2.860481 5.561213 3.108009 8 C 2.399476 2.413434 1.510956 3.624878 2.509160 9 H 3.126723 3.168337 2.153266 4.333130 2.887568 10 C 2.399471 1.510941 2.413431 2.509163 3.624874 11 H 3.126687 2.153213 3.168328 2.887462 4.333162 12 C 3.518302 2.543702 3.516512 3.208435 4.656775 13 H 4.086093 2.860591 4.380480 3.108257 5.561249 14 C 3.503784 3.485561 2.943191 4.418737 3.575817 15 H 3.066236 3.443626 2.566029 4.338401 2.937573 16 H 4.597212 4.583515 3.967889 5.463881 4.436174 17 C 3.503715 2.943060 3.485549 3.575811 4.418639 18 H 4.597102 3.967705 4.583526 4.436072 5.463800 19 H 3.066035 2.565766 3.443497 2.937469 4.338202 20 C 4.608124 3.811919 4.195601 4.614956 5.218620 21 C 4.608095 4.195604 3.811864 5.218704 4.614804 22 H 5.569381 5.238031 4.628081 6.284095 5.278299 23 H 5.569422 4.628152 5.238025 5.278480 6.284014 6 7 8 9 10 6 C 0.000000 7 H 1.118128 0.000000 8 C 1.536135 2.191901 0.000000 9 H 2.185678 2.506135 1.120964 0.000000 10 C 2.520947 3.501879 1.549282 2.217543 0.000000 11 H 3.297177 4.202044 2.217562 2.363010 1.120973 12 C 2.578898 3.696726 2.520929 3.297097 1.536120 13 H 3.696733 4.814300 3.501896 4.201985 2.191935 14 C 1.535143 2.197974 2.495111 3.475921 2.930639 15 H 2.179636 2.533078 2.740913 3.755725 3.329703 16 H 2.175082 2.511074 3.469523 4.330616 3.950374 17 C 2.508099 3.489252 2.930627 3.960568 2.495010 18 H 3.266693 4.170666 3.950431 4.919019 3.469445 19 H 3.271194 4.186152 3.329598 4.422224 2.740723 20 C 2.393580 3.358419 2.833509 3.264315 2.438576 21 C 1.504353 2.192786 2.438509 2.734880 2.833528 22 H 2.255137 2.477141 3.274415 3.295296 3.847115 23 H 3.445860 4.336905 3.847079 4.132682 3.274476 11 12 13 14 15 11 H 0.000000 12 C 2.185661 0.000000 13 H 2.506124 1.118136 0.000000 14 C 3.960610 2.508063 3.489207 0.000000 15 H 4.422353 3.271225 4.186203 1.120661 0.000000 16 H 4.918977 3.266528 4.170457 1.119176 1.807490 17 C 3.475832 1.535106 2.197918 1.525405 2.185235 18 H 4.330556 2.175060 2.510923 2.183111 2.929286 19 H 3.755526 2.179633 2.533117 2.185255 2.307189 20 C 2.735028 1.504370 2.192785 2.838378 3.855604 21 C 3.264396 2.393618 3.358441 2.450815 3.430000 22 H 4.132801 3.445900 4.336927 3.285003 4.230971 23 H 3.295432 2.255153 2.477130 3.847872 4.896342 16 17 18 19 20 16 H 0.000000 17 C 2.183087 0.000000 18 H 2.303236 1.119175 0.000000 19 H 2.929368 1.120677 1.807455 0.000000 20 C 3.252263 2.450809 2.735479 3.430018 0.000000 21 C 2.735369 2.838497 3.252581 3.855680 1.344067 22 H 3.295109 3.847993 4.113684 4.896423 2.175532 23 H 4.113329 3.285013 3.295232 4.231030 1.093131 21 22 23 21 C 0.000000 22 H 1.093130 0.000000 23 H 2.175518 2.632291 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 8 0 2.146322 0.000067 0.133146 2 6 0 1.411277 -1.142975 -0.196858 3 6 0 1.411222 1.143047 -0.196898 4 8 0 1.949834 -2.208646 0.052962 5 8 0 1.949604 2.208777 0.053053 6 6 0 -1.122954 1.289423 -0.033023 7 1 0 -1.150442 2.407121 -0.047410 8 6 0 0.087784 0.774631 -0.825999 9 1 0 0.056378 1.181461 -1.870061 10 6 0 0.087834 -0.774651 -0.825968 11 1 0 0.056512 -1.181549 -1.870014 12 6 0 -1.122914 -1.289475 -0.033055 13 1 0 -1.150450 -2.407179 -0.047452 14 6 0 -1.027861 0.762631 1.405765 15 1 0 -0.092102 1.153579 1.882624 16 1 0 -1.896073 1.151441 1.995333 17 6 0 -1.027735 -0.762773 1.405722 18 1 0 -1.895780 -1.151795 1.995395 19 1 0 -0.091856 -1.153610 1.882476 20 6 0 -2.342943 -0.672048 -0.660304 21 6 0 -2.342928 0.672019 -0.660362 22 1 0 -3.133475 1.316135 -1.054167 23 1 0 -3.133487 -1.316156 -1.054134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961953 0.9031855 0.6743960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3739052313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000004 -0.000119 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909403590 A.U. after 8 cycles NFock= 7 Conv=0.71D-08 -V/T= 0.9966 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 8 -0.000002083 0.000001845 -0.000004152 2 6 0.000009372 -0.000014128 -0.000002236 3 6 -0.000001347 0.000016130 0.000002841 4 8 -0.000007698 0.000005229 0.000004184 5 8 0.000002818 -0.000007891 -0.000001647 6 6 -0.000024351 -0.000011773 0.000010565 7 1 0.000007663 0.000002260 0.000008032 8 6 0.000011657 -0.000003911 0.000027496 9 1 0.000000032 -0.000001898 -0.000006675 10 6 -0.000008524 0.000015001 0.000005643 11 1 0.000002458 -0.000001348 -0.000006577 12 6 0.000005322 -0.000008781 0.000004220 13 1 -0.000001255 0.000001713 0.000002884 14 6 0.000003985 -0.000007394 -0.000025318 15 1 0.000001299 -0.000002891 -0.000000123 16 1 -0.000001562 -0.000003959 -0.000001794 17 6 -0.000003157 0.000002345 0.000002039 18 1 0.000003138 -0.000001716 -0.000002375 19 1 0.000002560 0.000000371 -0.000005854 20 6 -0.000008203 -0.000000235 -0.000016699 21 6 0.000007458 0.000016605 0.000002622 22 1 0.000001237 0.000001306 -0.000000667 23 1 -0.000000819 0.000003120 0.000003590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027496 RMS 0.000008290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028664 RMS 0.000003889 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 17 DE= -9.45D-08 DEPred=-1.08D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 4.00D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 -1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00246 0.00598 0.00621 0.00991 0.01437 Eigenvalues --- 0.01727 0.02057 0.02150 0.02583 0.03110 Eigenvalues --- 0.03350 0.03642 0.04320 0.04557 0.04674 Eigenvalues --- 0.04926 0.05023 0.05186 0.05367 0.05515 Eigenvalues --- 0.05677 0.06388 0.07733 0.07969 0.08039 Eigenvalues --- 0.08239 0.08651 0.09136 0.09833 0.10916 Eigenvalues --- 0.12265 0.15889 0.15986 0.16251 0.19478 Eigenvalues --- 0.22211 0.22470 0.24776 0.24992 0.25809 Eigenvalues --- 0.26595 0.27103 0.28360 0.29460 0.30075 Eigenvalues --- 0.31532 0.34918 0.35397 0.36265 0.36973 Eigenvalues --- 0.36997 0.37190 0.37194 0.37222 0.37229 Eigenvalues --- 0.37345 0.37570 0.38001 0.43675 0.48425 Eigenvalues --- 0.58396 0.81259 1.03903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.62598251D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92855 0.07424 0.00180 -0.00396 -0.00062 Iteration 1 RMS(Cart)= 0.00006521 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 0.00000 0.00000 -0.00001 -0.00001 2.64273 R2 2.64272 0.00000 0.00000 0.00001 0.00001 2.64272 R3 2.30524 0.00001 0.00000 0.00001 0.00001 2.30525 R4 2.85526 0.00000 0.00000 0.00000 0.00000 2.85527 R5 2.30524 0.00001 0.00000 0.00001 0.00001 2.30525 R6 2.85529 -0.00001 0.00000 -0.00003 -0.00002 2.85527 R7 2.11296 0.00001 0.00000 0.00001 0.00001 2.11297 R8 2.90287 -0.00001 0.00001 -0.00008 -0.00007 2.90281 R9 2.90100 -0.00003 -0.00001 -0.00007 -0.00008 2.90092 R10 2.84282 0.00002 0.00002 0.00004 0.00005 2.84287 R11 2.11832 0.00001 0.00000 0.00002 0.00002 2.11833 R12 2.92772 0.00001 0.00000 0.00004 0.00003 2.92775 R13 2.11833 0.00000 0.00000 0.00001 0.00001 2.11835 R14 2.90285 -0.00001 0.00000 -0.00002 -0.00002 2.90282 R15 2.11297 0.00000 0.00000 0.00000 0.00000 2.11297 R16 2.90093 -0.00001 0.00001 -0.00003 -0.00002 2.90091 R17 2.84285 0.00000 -0.00001 0.00003 0.00002 2.84287 R18 2.11774 0.00000 0.00000 0.00000 0.00000 2.11775 R19 2.11494 0.00000 0.00000 -0.00001 -0.00001 2.11493 R20 2.88260 0.00000 -0.00001 0.00001 0.00000 2.88260 R21 2.11493 0.00000 0.00000 -0.00001 -0.00001 2.11493 R22 2.11777 -0.00001 0.00000 -0.00002 -0.00002 2.11775 R23 2.53992 0.00000 0.00000 0.00001 0.00001 2.53993 R24 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R25 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 A1 1.91352 0.00000 0.00000 -0.00001 0.00000 1.91352 A2 2.01934 0.00000 0.00000 0.00002 0.00002 2.01935 A3 1.93841 0.00000 0.00000 0.00001 0.00001 1.93842 A4 2.32529 0.00000 0.00000 -0.00003 -0.00002 2.32527 A5 2.01937 0.00000 0.00000 -0.00001 0.00000 2.01937 A6 1.93841 0.00000 0.00000 0.00001 0.00000 1.93841 A7 2.32526 0.00000 0.00000 0.00000 0.00000 2.32526 A8 1.92594 0.00000 0.00000 0.00008 0.00008 1.92602 A9 1.93543 0.00000 -0.00001 -0.00008 -0.00008 1.93534 A10 1.96595 0.00000 0.00001 -0.00002 -0.00001 1.96594 A11 1.89652 0.00000 -0.00001 -0.00006 -0.00007 1.89645 A12 1.86123 0.00001 0.00000 0.00010 0.00009 1.86132 A13 1.87574 0.00000 0.00001 -0.00002 -0.00001 1.87574 A14 1.97546 0.00000 -0.00001 0.00006 0.00006 1.97552 A15 1.90059 0.00000 0.00001 -0.00004 -0.00004 1.90055 A16 1.81707 0.00000 0.00000 0.00000 0.00000 1.81708 A17 1.91462 0.00000 0.00000 0.00001 0.00001 1.91464 A18 1.91255 0.00000 0.00000 0.00000 0.00000 1.91254 A19 1.94223 0.00000 0.00000 -0.00004 -0.00004 1.94219 A20 1.81709 0.00000 0.00000 -0.00002 -0.00002 1.81707 A21 1.90052 0.00000 -0.00001 0.00005 0.00004 1.90057 A22 1.97551 0.00000 0.00000 0.00002 0.00002 1.97553 A23 1.94224 0.00000 0.00001 -0.00006 -0.00005 1.94219 A24 1.91254 0.00000 0.00000 0.00000 -0.00001 1.91254 A25 1.91461 0.00000 0.00000 0.00000 0.00001 1.91462 A26 1.92600 0.00000 -0.00001 0.00004 0.00003 1.92603 A27 1.89645 -0.00001 0.00000 0.00000 0.00000 1.89645 A28 1.86130 0.00001 0.00001 -0.00002 0.00000 1.86130 A29 1.93539 0.00000 0.00001 -0.00005 -0.00004 1.93535 A30 1.96592 0.00000 -0.00001 0.00001 0.00000 1.96593 A31 1.87575 0.00000 -0.00001 0.00002 0.00001 1.87576 A32 1.90797 0.00000 -0.00001 0.00000 -0.00001 1.90796 A33 1.90335 0.00000 -0.00001 0.00002 0.00001 1.90335 A34 1.92105 0.00001 0.00000 0.00000 0.00000 1.92105 A35 1.87802 0.00000 0.00001 -0.00002 -0.00001 1.87801 A36 1.92708 0.00000 0.00001 0.00000 0.00001 1.92709 A37 1.92569 0.00000 0.00000 0.00000 0.00000 1.92569 A38 1.92104 0.00000 0.00000 0.00000 0.00001 1.92105 A39 1.90336 0.00000 0.00000 0.00002 0.00001 1.90337 A40 1.90799 0.00000 0.00001 -0.00005 -0.00004 1.90795 A41 1.92572 0.00000 -0.00001 0.00000 -0.00001 1.92571 A42 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A43 1.87795 0.00000 -0.00001 0.00004 0.00003 1.87798 A44 1.99372 0.00000 -0.00001 -0.00002 -0.00003 1.99370 A45 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A46 2.20090 0.00000 0.00000 0.00002 0.00003 2.20092 A47 1.99369 0.00000 0.00000 0.00000 0.00000 1.99370 A48 2.08850 0.00000 0.00000 0.00000 0.00000 2.08850 A49 2.20092 0.00000 0.00000 0.00000 -0.00001 2.20092 D1 -3.13494 0.00000 0.00003 0.00011 0.00013 -3.13480 D2 0.02260 0.00000 0.00006 -0.00003 0.00003 0.02263 D3 3.13475 0.00000 0.00003 0.00000 0.00003 3.13478 D4 -0.02260 0.00000 -0.00003 -0.00001 -0.00004 -0.02264 D5 -0.01342 0.00000 -0.00007 0.00006 -0.00001 -0.01344 D6 2.05985 0.00000 -0.00007 0.00000 -0.00006 2.05979 D7 -2.08900 0.00000 -0.00007 0.00006 -0.00001 -2.08901 D8 -3.13530 0.00000 -0.00003 -0.00011 -0.00014 -3.13544 D9 -1.06202 0.00000 -0.00002 -0.00017 -0.00019 -1.06221 D10 1.07231 0.00000 -0.00002 -0.00011 -0.00013 1.07217 D11 2.08897 0.00000 -0.00002 0.00008 0.00006 2.08903 D12 -2.05985 0.00000 -0.00002 0.00011 0.00009 -2.05976 D13 0.01342 0.00000 -0.00002 0.00004 0.00003 0.01345 D14 -1.07211 0.00000 -0.00010 0.00007 -0.00003 -1.07213 D15 1.06225 0.00000 -0.00010 0.00010 0.00000 1.06226 D16 3.13553 0.00000 -0.00009 0.00004 -0.00006 3.13547 D17 1.14786 0.00000 -0.00003 -0.00001 -0.00004 1.14782 D18 -0.97866 0.00000 -0.00004 0.00000 -0.00004 -0.97870 D19 -3.11578 0.00000 -0.00004 0.00004 0.00000 -3.11578 D20 -0.97767 0.00000 -0.00002 0.00008 0.00006 -0.97761 D21 -3.10418 0.00000 -0.00002 0.00008 0.00006 -3.10412 D22 1.04188 0.00000 -0.00002 0.00012 0.00010 1.04198 D23 -2.99485 0.00000 -0.00003 0.00008 0.00005 -2.99479 D24 1.16183 0.00000 -0.00003 0.00008 0.00005 1.16188 D25 -0.97530 0.00000 -0.00003 0.00012 0.00009 -0.97521 D26 -1.04738 0.00000 -0.00004 -0.00008 -0.00012 -1.04750 D27 1.00154 0.00000 -0.00004 -0.00010 -0.00014 1.00139 D28 3.11633 0.00000 -0.00005 -0.00008 -0.00013 3.11620 D29 1.07235 0.00000 -0.00005 -0.00007 -0.00013 1.07222 D30 3.12126 0.00000 -0.00005 -0.00009 -0.00014 3.12112 D31 -1.04713 0.00000 -0.00006 -0.00007 -0.00013 -1.04726 D32 3.08011 0.00000 -0.00005 0.00000 -0.00006 3.08006 D33 -1.15416 0.00000 -0.00005 -0.00002 -0.00007 -1.15423 D34 0.96064 0.00000 -0.00006 0.00000 -0.00006 0.96057 D35 3.14142 0.00000 -0.00003 0.00002 0.00000 3.14142 D36 -0.01212 0.00000 -0.00002 0.00006 0.00004 -0.01208 D37 1.02624 0.00000 -0.00003 -0.00013 -0.00016 1.02608 D38 -2.12730 0.00000 -0.00002 -0.00009 -0.00011 -2.12742 D39 -1.00485 0.00000 -0.00002 -0.00010 -0.00012 -1.00497 D40 2.12479 0.00000 -0.00002 -0.00006 -0.00008 2.12471 D41 0.00000 0.00000 0.00005 -0.00006 -0.00001 -0.00001 D42 -2.04454 0.00000 0.00006 -0.00008 -0.00002 -2.04456 D43 2.11806 0.00000 0.00005 -0.00004 0.00001 2.11806 D44 -2.11799 0.00000 0.00006 -0.00014 -0.00008 -2.11807 D45 2.12065 0.00000 0.00006 -0.00016 -0.00009 2.12056 D46 0.00007 0.00000 0.00005 -0.00012 -0.00006 0.00000 D47 2.04460 0.00000 0.00006 -0.00013 -0.00007 2.04453 D48 0.00006 0.00000 0.00007 -0.00015 -0.00008 -0.00003 D49 -2.12053 0.00000 0.00006 -0.00011 -0.00005 -2.12059 D50 -1.14792 0.00000 -0.00003 0.00012 0.00008 -1.14783 D51 0.97755 0.00000 -0.00003 0.00008 0.00005 0.97760 D52 2.99474 0.00000 -0.00003 0.00009 0.00006 2.99480 D53 3.11567 0.00000 -0.00003 0.00013 0.00009 3.11577 D54 -1.04205 0.00000 -0.00002 0.00008 0.00006 -1.04199 D55 0.97515 0.00000 -0.00003 0.00010 0.00007 0.97522 D56 0.97854 0.00000 -0.00004 0.00020 0.00016 0.97870 D57 3.10401 0.00000 -0.00004 0.00016 0.00013 3.10413 D58 -1.16198 0.00000 -0.00004 0.00017 0.00013 -1.16185 D59 1.04735 0.00000 -0.00005 -0.00003 -0.00008 1.04727 D60 -3.12099 0.00000 -0.00006 -0.00002 -0.00008 -3.12108 D61 -1.07215 0.00000 -0.00006 0.00000 -0.00006 -1.07221 D62 -3.11611 0.00000 -0.00006 -0.00001 -0.00007 -3.11618 D63 -1.00127 0.00000 -0.00006 -0.00001 -0.00007 -1.00134 D64 1.04758 0.00000 -0.00007 0.00002 -0.00005 1.04753 D65 -0.96047 0.00000 -0.00006 -0.00002 -0.00008 -0.96055 D66 1.15437 0.00000 -0.00007 -0.00001 -0.00008 1.15429 D67 -3.07997 0.00000 -0.00007 0.00001 -0.00006 -3.08003 D68 -1.02605 0.00000 -0.00003 -0.00009 -0.00012 -1.02617 D69 2.12730 0.00000 0.00002 0.00006 0.00008 2.12738 D70 -3.14134 0.00000 -0.00002 -0.00014 -0.00016 -3.14149 D71 0.01201 0.00000 0.00002 0.00002 0.00004 0.01205 D72 1.00500 -0.00001 -0.00002 -0.00009 -0.00012 1.00489 D73 -2.12483 0.00000 0.00002 0.00006 0.00008 -2.12475 D74 -0.00012 0.00000 0.00009 0.00003 0.00012 0.00000 D75 -2.10153 0.00000 0.00009 0.00001 0.00011 -2.10142 D76 2.10794 0.00000 0.00011 -0.00004 0.00007 2.10801 D77 -2.10815 0.00000 0.00009 0.00003 0.00012 -2.10803 D78 2.07362 0.00000 0.00010 0.00001 0.00011 2.07373 D79 -0.00009 0.00000 0.00011 -0.00004 0.00007 -0.00002 D80 2.10125 0.00000 0.00007 0.00006 0.00013 2.10138 D81 -0.00016 0.00000 0.00008 0.00004 0.00012 -0.00004 D82 -2.07387 0.00000 0.00009 -0.00001 0.00008 -2.07379 D83 -0.00012 0.00000 0.00004 0.00013 0.00018 0.00006 D84 -3.12886 0.00000 0.00004 0.00009 0.00013 -3.12873 D85 3.12883 0.00000 0.00000 -0.00003 -0.00004 3.12880 D86 0.00009 0.00000 -0.00001 -0.00007 -0.00008 0.00001 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-9.440666D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3985 -DE/DX = 0.0 ! ! R3 R(2,4) 1.2199 -DE/DX = 0.0 ! ! R4 R(2,10) 1.5109 -DE/DX = 0.0 ! ! R5 R(3,5) 1.2199 -DE/DX = 0.0 ! ! R6 R(3,8) 1.511 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1181 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5361 -DE/DX = 0.0 ! ! R9 R(6,14) 1.5351 -DE/DX = 0.0 ! ! R10 R(6,21) 1.5044 -DE/DX = 0.0 ! ! R11 R(8,9) 1.121 -DE/DX = 0.0 ! ! R12 R(8,10) 1.5493 -DE/DX = 0.0 ! ! R13 R(10,11) 1.121 -DE/DX = 0.0 ! ! R14 R(10,12) 1.5361 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1181 -DE/DX = 0.0 ! ! R16 R(12,17) 1.5351 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5044 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1207 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1192 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5254 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1207 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3441 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0931 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6366 -DE/DX = 0.0 ! ! A2 A(1,2,4) 115.6996 -DE/DX = 0.0 ! ! A3 A(1,2,10) 111.0625 -DE/DX = 0.0 ! ! A4 A(4,2,10) 133.2294 -DE/DX = 0.0 ! ! A5 A(1,3,5) 115.7016 -DE/DX = 0.0 ! ! A6 A(1,3,8) 111.0628 -DE/DX = 0.0 ! ! A7 A(5,3,8) 133.2275 -DE/DX = 0.0 ! ! A8 A(7,6,8) 110.3484 -DE/DX = 0.0 ! ! A9 A(7,6,14) 110.8918 -DE/DX = 0.0 ! ! A10 A(7,6,21) 112.6407 -DE/DX = 0.0 ! ! A11 A(8,6,14) 108.6625 -DE/DX = 0.0 ! ! A12 A(8,6,21) 106.6407 -DE/DX = 0.0 ! ! A13 A(14,6,21) 107.4721 -DE/DX = 0.0 ! ! A14 A(3,8,6) 113.1856 -DE/DX = 0.0 ! ! A15 A(3,8,9) 108.8955 -DE/DX = 0.0 ! ! A16 A(3,8,10) 104.1105 -DE/DX = 0.0 ! ! A17 A(6,8,9) 109.6999 -DE/DX = 0.0 ! ! A18 A(6,8,10) 109.5808 -DE/DX = 0.0 ! ! A19 A(9,8,10) 111.2814 -DE/DX = 0.0 ! ! A20 A(2,10,8) 104.1114 -DE/DX = 0.0 ! ! A21 A(2,10,11) 108.892 -DE/DX = 0.0 ! ! A22 A(2,10,12) 113.1885 -DE/DX = 0.0 ! ! A23 A(8,10,11) 111.2824 -DE/DX = 0.0 ! ! A24 A(8,10,12) 109.5805 -DE/DX = 0.0 ! ! A25 A(11,10,12) 109.6991 -DE/DX = 0.0 ! ! A26 A(10,12,13) 110.3516 -DE/DX = 0.0 ! ! A27 A(10,12,17) 108.6587 -DE/DX = 0.0 ! ! A28 A(10,12,20) 106.6449 -DE/DX = 0.0 ! ! A29 A(13,12,17) 110.8895 -DE/DX = 0.0 ! ! A30 A(13,12,20) 112.639 -DE/DX = 0.0 ! ! A31 A(17,12,20) 107.4727 -DE/DX = 0.0 ! ! A32 A(6,14,15) 109.3186 -DE/DX = 0.0 ! ! A33 A(6,14,16) 109.0538 -DE/DX = 0.0 ! ! A34 A(6,14,17) 110.0679 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.6026 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.4138 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.3336 -DE/DX = 0.0 ! ! A38 A(12,17,14) 110.0674 -DE/DX = 0.0 ! ! A39 A(12,17,18) 109.0546 -DE/DX = 0.0 ! ! A40 A(12,17,19) 109.3198 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.3355 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.4144 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.5985 -DE/DX = 0.0 ! ! A44 A(12,20,21) 114.2319 -DE/DX = 0.0 ! ! A45 A(12,20,23) 119.6622 -DE/DX = 0.0 ! ! A46 A(21,20,23) 126.102 -DE/DX = 0.0 ! ! A47 A(6,21,20) 114.2301 -DE/DX = 0.0 ! ! A48 A(6,21,22) 119.6622 -DE/DX = 0.0 ! ! A49 A(20,21,22) 126.1036 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.6187 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 1.2947 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) 179.6081 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) -1.2947 -DE/DX = 0.0 ! ! D5 D(1,2,10,8) -0.7692 -DE/DX = 0.0 ! ! D6 D(1,2,10,11) 118.0208 -DE/DX = 0.0 ! ! D7 D(1,2,10,12) -119.691 -DE/DX = 0.0 ! ! D8 D(4,2,10,8) -179.6395 -DE/DX = 0.0 ! ! D9 D(4,2,10,11) -60.8495 -DE/DX = 0.0 ! ! D10 D(4,2,10,12) 61.4386 -DE/DX = 0.0 ! ! D11 D(1,3,8,6) 119.6893 -DE/DX = 0.0 ! ! D12 D(1,3,8,9) -118.0209 -DE/DX = 0.0 ! ! D13 D(1,3,8,10) 0.7691 -DE/DX = 0.0 ! ! D14 D(5,3,8,6) -61.4272 -DE/DX = 0.0 ! ! D15 D(5,3,8,9) 60.8626 -DE/DX = 0.0 ! ! D16 D(5,3,8,10) 179.6526 -DE/DX = 0.0 ! ! D17 D(7,6,8,3) 65.7672 -DE/DX = 0.0 ! ! D18 D(7,6,8,9) -56.0729 -DE/DX = 0.0 ! ! D19 D(7,6,8,10) -178.5211 -DE/DX = 0.0 ! ! D20 D(14,6,8,3) -56.0162 -DE/DX = 0.0 ! ! D21 D(14,6,8,9) -177.8564 -DE/DX = 0.0 ! ! D22 D(14,6,8,10) 59.6954 -DE/DX = 0.0 ! ! D23 D(21,6,8,3) -171.5921 -DE/DX = 0.0 ! ! D24 D(21,6,8,9) 66.5677 -DE/DX = 0.0 ! ! D25 D(21,6,8,10) -55.8805 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -60.0102 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 57.3838 -DE/DX = 0.0 ! ! D28 D(7,6,14,17) 178.5526 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 61.4411 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 178.8351 -DE/DX = 0.0 ! ! D31 D(8,6,14,17) -59.9961 -DE/DX = 0.0 ! ! D32 D(21,6,14,15) 176.4776 -DE/DX = 0.0 ! ! D33 D(21,6,14,16) -66.1284 -DE/DX = 0.0 ! ! D34 D(21,6,14,17) 55.0404 -DE/DX = 0.0 ! ! D35 D(7,6,21,20) 179.9903 -DE/DX = 0.0 ! ! D36 D(7,6,21,22) -0.6944 -DE/DX = 0.0 ! ! D37 D(8,6,21,20) 58.7992 -DE/DX = 0.0 ! ! D38 D(8,6,21,22) -121.8855 -DE/DX = 0.0 ! ! D39 D(14,6,21,20) -57.5738 -DE/DX = 0.0 ! ! D40 D(14,6,21,22) 121.7414 -DE/DX = 0.0 ! ! D41 D(3,8,10,2) 0.0 -DE/DX = 0.0 ! ! D42 D(3,8,10,11) -117.1434 -DE/DX = 0.0 ! ! D43 D(3,8,10,12) 121.3558 -DE/DX = 0.0 ! ! D44 D(6,8,10,2) -121.352 -DE/DX = 0.0 ! ! D45 D(6,8,10,11) 121.5045 -DE/DX = 0.0 ! ! D46 D(6,8,10,12) 0.0038 -DE/DX = 0.0 ! ! D47 D(9,8,10,2) 117.1467 -DE/DX = 0.0 ! ! D48 D(9,8,10,11) 0.0032 -DE/DX = 0.0 ! ! D49 D(9,8,10,12) -121.4976 -DE/DX = 0.0 ! ! D50 D(2,10,12,13) -65.7708 -DE/DX = 0.0 ! ! D51 D(2,10,12,17) 56.0093 -DE/DX = 0.0 ! ! D52 D(2,10,12,20) 171.5862 -DE/DX = 0.0 ! ! D53 D(8,10,12,13) 178.5149 -DE/DX = 0.0 ! ! D54 D(8,10,12,17) -59.7049 -DE/DX = 0.0 ! ! D55 D(8,10,12,20) 55.8719 -DE/DX = 0.0 ! ! D56 D(11,10,12,13) 56.0663 -DE/DX = 0.0 ! ! D57 D(11,10,12,17) 177.8464 -DE/DX = 0.0 ! ! D58 D(11,10,12,20) -66.5767 -DE/DX = 0.0 ! ! D59 D(10,12,17,14) 60.0088 -DE/DX = 0.0 ! ! D60 D(10,12,17,18) -178.8198 -DE/DX = 0.0 ! ! D61 D(10,12,17,19) -61.4295 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) -178.5399 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -57.3685 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 60.0217 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) -55.0308 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 66.1406 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -176.4692 -DE/DX = 0.0 ! ! D68 D(10,12,20,21) -58.7885 -DE/DX = 0.0 ! ! D69 D(10,12,20,23) 121.8851 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) -179.9853 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) 0.6883 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) 57.5824 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) -121.744 -DE/DX = 0.0 ! ! D74 D(6,14,17,12) -0.007 -DE/DX = 0.0 ! ! D75 D(6,14,17,18) -120.4087 -DE/DX = 0.0 ! ! D76 D(6,14,17,19) 120.776 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -120.7884 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 118.8099 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -0.0054 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 120.3929 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -0.0089 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -118.8242 -DE/DX = 0.0 ! ! D83 D(12,20,21,6) -0.0067 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) -179.2702 -DE/DX = 0.0 ! ! D85 D(23,20,21,6) 179.2688 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) 0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.993153 -1.731852 1.160163 2 6 0 3.231030 -0.646497 0.716414 3 6 0 5.280252 -1.654979 0.618712 4 8 0 2.084550 -0.600563 1.130639 5 8 0 6.044466 -2.549176 0.941977 6 6 0 6.499649 0.533533 0.178467 7 1 0 7.511090 0.061776 0.110316 8 6 0 5.417727 -0.452923 -0.286356 9 1 0 5.648703 -0.805188 -1.325163 10 6 0 4.028924 0.230536 -0.220133 11 1 0 3.530436 0.237191 -1.224148 12 6 0 4.187887 1.671223 0.288607 13 1 0 3.195517 2.185697 0.315922 14 6 0 6.189914 0.958622 1.620697 15 1 0 6.214158 0.057284 2.286190 16 1 0 6.986318 1.661346 1.973508 17 6 0 4.822473 1.631466 1.685844 18 1 0 4.921568 2.677219 2.072022 19 1 0 4.145854 1.074901 2.384658 20 6 0 5.165876 2.348055 -0.632569 21 6 0 6.370692 1.755069 -0.690036 22 1 0 7.224939 2.088400 -1.285085 23 1 0 4.865346 3.249704 -1.172613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398477 0.000000 3 C 1.398465 2.286022 0.000000 4 O 2.218885 1.219881 3.403877 0.000000 5 O 2.218899 3.403894 1.219882 4.417423 0.000000 6 C 3.518269 3.516494 2.543684 4.656813 3.208307 7 H 4.085971 4.380402 2.860481 5.561213 3.108009 8 C 2.399476 2.413434 1.510956 3.624878 2.509160 9 H 3.126723 3.168337 2.153266 4.333130 2.887568 10 C 2.399471 1.510941 2.413431 2.509163 3.624874 11 H 3.126687 2.153213 3.168328 2.887462 4.333162 12 C 3.518302 2.543702 3.516512 3.208435 4.656775 13 H 4.086093 2.860591 4.380480 3.108257 5.561249 14 C 3.503784 3.485561 2.943191 4.418737 3.575817 15 H 3.066236 3.443626 2.566029 4.338401 2.937573 16 H 4.597212 4.583515 3.967889 5.463881 4.436174 17 C 3.503715 2.943060 3.485549 3.575811 4.418639 18 H 4.597102 3.967705 4.583526 4.436072 5.463800 19 H 3.066035 2.565766 3.443497 2.937469 4.338202 20 C 4.608124 3.811919 4.195601 4.614956 5.218620 21 C 4.608095 4.195604 3.811864 5.218704 4.614804 22 H 5.569381 5.238031 4.628081 6.284095 5.278299 23 H 5.569422 4.628152 5.238025 5.278480 6.284014 6 7 8 9 10 6 C 0.000000 7 H 1.118128 0.000000 8 C 1.536135 2.191901 0.000000 9 H 2.185678 2.506135 1.120964 0.000000 10 C 2.520947 3.501879 1.549282 2.217543 0.000000 11 H 3.297177 4.202044 2.217562 2.363010 1.120973 12 C 2.578898 3.696726 2.520929 3.297097 1.536120 13 H 3.696733 4.814300 3.501896 4.201985 2.191935 14 C 1.535143 2.197974 2.495111 3.475921 2.930639 15 H 2.179636 2.533078 2.740913 3.755725 3.329703 16 H 2.175082 2.511074 3.469523 4.330616 3.950374 17 C 2.508099 3.489252 2.930627 3.960568 2.495010 18 H 3.266693 4.170666 3.950431 4.919019 3.469445 19 H 3.271194 4.186152 3.329598 4.422224 2.740723 20 C 2.393580 3.358419 2.833509 3.264315 2.438576 21 C 1.504353 2.192786 2.438509 2.734880 2.833528 22 H 2.255137 2.477141 3.274415 3.295296 3.847115 23 H 3.445860 4.336905 3.847079 4.132682 3.274476 11 12 13 14 15 11 H 0.000000 12 C 2.185661 0.000000 13 H 2.506124 1.118136 0.000000 14 C 3.960610 2.508063 3.489207 0.000000 15 H 4.422353 3.271225 4.186203 1.120661 0.000000 16 H 4.918977 3.266528 4.170457 1.119176 1.807490 17 C 3.475832 1.535106 2.197918 1.525405 2.185235 18 H 4.330556 2.175060 2.510923 2.183111 2.929286 19 H 3.755526 2.179633 2.533117 2.185255 2.307189 20 C 2.735028 1.504370 2.192785 2.838378 3.855604 21 C 3.264396 2.393618 3.358441 2.450815 3.430000 22 H 4.132801 3.445900 4.336927 3.285003 4.230971 23 H 3.295432 2.255153 2.477130 3.847872 4.896342 16 17 18 19 20 16 H 0.000000 17 C 2.183087 0.000000 18 H 2.303236 1.119175 0.000000 19 H 2.929368 1.120677 1.807455 0.000000 20 C 3.252263 2.450809 2.735479 3.430018 0.000000 21 C 2.735369 2.838497 3.252581 3.855680 1.344067 22 H 3.295109 3.847993 4.113684 4.896423 2.175532 23 H 4.113329 3.285013 3.295232 4.231030 1.093131 21 22 23 21 C 0.000000 22 H 1.093130 0.000000 23 H 2.175518 2.632291 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 8 0 2.146322 0.000067 0.133146 2 6 0 1.411277 -1.142975 -0.196858 3 6 0 1.411222 1.143047 -0.196898 4 8 0 1.949834 -2.208646 0.052962 5 8 0 1.949604 2.208777 0.053053 6 6 0 -1.122954 1.289423 -0.033023 7 1 0 -1.150442 2.407121 -0.047410 8 6 0 0.087784 0.774631 -0.825999 9 1 0 0.056378 1.181461 -1.870061 10 6 0 0.087834 -0.774651 -0.825968 11 1 0 0.056512 -1.181549 -1.870014 12 6 0 -1.122914 -1.289475 -0.033055 13 1 0 -1.150450 -2.407179 -0.047452 14 6 0 -1.027861 0.762631 1.405765 15 1 0 -0.092102 1.153579 1.882624 16 1 0 -1.896073 1.151441 1.995333 17 6 0 -1.027735 -0.762773 1.405722 18 1 0 -1.895780 -1.151795 1.995395 19 1 0 -0.091856 -1.153610 1.882476 20 6 0 -2.342943 -0.672048 -0.660304 21 6 0 -2.342928 0.672019 -0.660362 22 1 0 -3.133475 1.316135 -1.054167 23 1 0 -3.133487 -1.316156 -1.054134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961953 0.9031855 0.6743960 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59341 -1.48292 -1.45386 -1.37369 -1.21543 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84118 -0.79483 -0.69155 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59975 -0.58575 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.249348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.694779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694784 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254953 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.254959 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066975 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857639 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136893 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857641 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066970 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877491 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.164482 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902761 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901349 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164495 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901352 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902766 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163545 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.163551 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854443 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854446 Mulliken charges: 1 1 O -0.249348 2 C 0.305221 3 C 0.305216 4 O -0.254953 5 O -0.254959 6 C -0.066975 7 H 0.122512 8 C -0.136893 9 H 0.142361 10 C -0.136893 11 H 0.142359 12 C -0.066970 13 H 0.122509 14 C -0.164482 15 H 0.097239 16 H 0.098651 17 C -0.164495 18 H 0.098648 19 H 0.097234 20 C -0.163545 21 C -0.163551 22 H 0.145557 23 H 0.145554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.249348 2 C 0.305221 3 C 0.305216 4 O -0.254953 5 O -0.254959 6 C 0.055537 8 C 0.005468 10 C 0.005466 12 C 0.055539 14 C 0.031408 17 C 0.031387 20 C -0.017990 21 C -0.017994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9902 Y= -0.0003 Z= -1.6550 Tot= 5.2575 N-N= 4.753739052313D+02 E-N=-8.523583482886D+02 KE=-4.740243597571D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RAM1|ZDO|C10H10O3|AWP13|01-Dec-201 5|0||# opt freq am1 geom=connectivity integral=grid=ultrafine||Opt_exo _product||0,1|O,3.9931529126,-1.7318516066,1.1601628588|C,3.2310299549 ,-0.6464970381,0.7164137095|C,5.2802524985,-1.6549792457,0.6187121916| O,2.0845499333,-0.6005630861,1.1306385032|O,6.0444661556,-2.54917644,0 .9419772002|C,6.4996493453,0.5335326819,0.1784672539|H,7.5110899001,0. 0617763211,0.1103155438|C,5.4177274087,-0.4529227689,-0.2863556409|H,5 .648702817,-0.8051876762,-1.3251631965|C,4.0289242358,0.2305356989,-0. 2201333864|H,3.5304355341,0.2371914134,-1.2241475618|C,4.1878868885,1. 6712230014,0.2886065343|H,3.1955168757,2.1856973984,0.3159216271|C,6.1 899143448,0.9586221975,1.6206969137|H,6.214157794,0.057283528,2.286190 1812|H,6.9863178212,1.6613462256,1.9735077752|C,4.8224726933,1.6314657 81,1.685843829|H,4.9215679579,2.6772191781,2.0720218505|H,4.1458543894 ,1.0749013605,2.3846580867|C,5.1658756005,2.348055241,-0.6325690253|C, 6.3706915885,1.7550686017,-0.6900359102|H,7.2249393728,2.0883999203,-1 .2850848313|H,4.8653461474,3.2497035228,-1.1726133862||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.1599094|RMSD=7.119e-009|RMSF=8.290e-006|Dipo le=0.7334513,1.5962824,-1.0919616|PG=C01 [X(C10H10O3)]||@ ROSE IS A RED TY COBB IS BLUE 'CAUSE PETE JUST HIT NO. 4592. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:33:29 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" --------------- Opt_exo_product --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,3.9931529126,-1.7318516066,1.1601628588 C,0,3.2310299549,-0.6464970381,0.7164137095 C,0,5.2802524985,-1.6549792457,0.6187121916 O,0,2.0845499333,-0.6005630861,1.1306385032 O,0,6.0444661556,-2.54917644,0.9419772002 C,0,6.4996493453,0.5335326819,0.1784672539 H,0,7.5110899001,0.0617763211,0.1103155438 C,0,5.4177274087,-0.4529227689,-0.2863556409 H,0,5.648702817,-0.8051876762,-1.3251631965 C,0,4.0289242358,0.2305356989,-0.2201333864 H,0,3.5304355341,0.2371914134,-1.2241475618 C,0,4.1878868885,1.6712230014,0.2886065343 H,0,3.1955168757,2.1856973984,0.3159216271 C,0,6.1899143448,0.9586221975,1.6206969137 H,0,6.214157794,0.057283528,2.2861901812 H,0,6.9863178212,1.6613462256,1.9735077752 C,0,4.8224726933,1.631465781,1.685843829 H,0,4.9215679579,2.6772191781,2.0720218505 H,0,4.1458543894,1.0749013605,2.3846580867 C,0,5.1658756005,2.348055241,-0.6325690253 C,0,6.3706915885,1.7550686017,-0.6900359102 H,0,7.2249393728,2.0883999203,-1.2850848313 H,0,4.8653461474,3.2497035228,-1.1726133862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3985 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2199 calculate D2E/DX2 analytically ! ! R4 R(2,10) 1.5109 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.2199 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.511 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1181 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5361 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.5351 calculate D2E/DX2 analytically ! ! R10 R(6,21) 1.5044 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.121 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.5493 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.121 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.5361 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1181 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.5351 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.5044 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1207 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1192 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5254 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1192 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1207 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3441 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0931 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0931 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.6366 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 115.6996 calculate D2E/DX2 analytically ! ! A3 A(1,2,10) 111.0625 calculate D2E/DX2 analytically ! ! A4 A(4,2,10) 133.2294 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 115.7016 calculate D2E/DX2 analytically ! ! A6 A(1,3,8) 111.0628 calculate D2E/DX2 analytically ! ! A7 A(5,3,8) 133.2275 calculate D2E/DX2 analytically ! ! A8 A(7,6,8) 110.3484 calculate D2E/DX2 analytically ! ! A9 A(7,6,14) 110.8918 calculate D2E/DX2 analytically ! ! A10 A(7,6,21) 112.6407 calculate D2E/DX2 analytically ! ! A11 A(8,6,14) 108.6625 calculate D2E/DX2 analytically ! ! A12 A(8,6,21) 106.6407 calculate D2E/DX2 analytically ! ! A13 A(14,6,21) 107.4721 calculate D2E/DX2 analytically ! ! A14 A(3,8,6) 113.1856 calculate D2E/DX2 analytically ! ! A15 A(3,8,9) 108.8955 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 104.1105 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 109.6999 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 109.5808 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 111.2814 calculate D2E/DX2 analytically ! ! A20 A(2,10,8) 104.1114 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 108.892 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 113.1885 calculate D2E/DX2 analytically ! ! A23 A(8,10,11) 111.2824 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 109.5805 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 109.6991 calculate D2E/DX2 analytically ! ! A26 A(10,12,13) 110.3516 calculate D2E/DX2 analytically ! ! A27 A(10,12,17) 108.6587 calculate D2E/DX2 analytically ! ! A28 A(10,12,20) 106.6449 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 110.8895 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 112.639 calculate D2E/DX2 analytically ! ! A31 A(17,12,20) 107.4727 calculate D2E/DX2 analytically ! ! A32 A(6,14,15) 109.3186 calculate D2E/DX2 analytically ! ! A33 A(6,14,16) 109.0538 calculate D2E/DX2 analytically ! ! A34 A(6,14,17) 110.0679 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.6026 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.4138 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 110.3336 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 110.0674 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 109.0546 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 109.3198 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.3355 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 110.4144 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.5985 calculate D2E/DX2 analytically ! ! A44 A(12,20,21) 114.2319 calculate D2E/DX2 analytically ! ! A45 A(12,20,23) 119.6622 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 126.102 calculate D2E/DX2 analytically ! ! A47 A(6,21,20) 114.2301 calculate D2E/DX2 analytically ! ! A48 A(6,21,22) 119.6622 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 126.1036 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -179.6187 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) 1.2947 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,5) 179.6081 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,8) -1.2947 calculate D2E/DX2 analytically ! ! D5 D(1,2,10,8) -0.7692 calculate D2E/DX2 analytically ! ! D6 D(1,2,10,11) 118.0208 calculate D2E/DX2 analytically ! ! D7 D(1,2,10,12) -119.691 calculate D2E/DX2 analytically ! ! D8 D(4,2,10,8) -179.6395 calculate D2E/DX2 analytically ! ! D9 D(4,2,10,11) -60.8495 calculate D2E/DX2 analytically ! ! D10 D(4,2,10,12) 61.4386 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,6) 119.6893 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,9) -118.0209 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,10) 0.7691 calculate D2E/DX2 analytically ! ! D14 D(5,3,8,6) -61.4272 calculate D2E/DX2 analytically ! ! D15 D(5,3,8,9) 60.8626 calculate D2E/DX2 analytically ! ! D16 D(5,3,8,10) 179.6526 calculate D2E/DX2 analytically ! ! D17 D(7,6,8,3) 65.7672 calculate D2E/DX2 analytically ! ! D18 D(7,6,8,9) -56.0729 calculate D2E/DX2 analytically ! ! D19 D(7,6,8,10) -178.5211 calculate D2E/DX2 analytically ! ! D20 D(14,6,8,3) -56.0162 calculate D2E/DX2 analytically ! ! D21 D(14,6,8,9) -177.8564 calculate D2E/DX2 analytically ! ! D22 D(14,6,8,10) 59.6954 calculate D2E/DX2 analytically ! ! D23 D(21,6,8,3) -171.5921 calculate D2E/DX2 analytically ! ! D24 D(21,6,8,9) 66.5677 calculate D2E/DX2 analytically ! ! D25 D(21,6,8,10) -55.8805 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -60.0102 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 57.3838 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,17) 178.5526 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 61.4411 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 178.8351 calculate D2E/DX2 analytically ! ! D31 D(8,6,14,17) -59.9961 calculate D2E/DX2 analytically ! ! D32 D(21,6,14,15) 176.4776 calculate D2E/DX2 analytically ! ! D33 D(21,6,14,16) -66.1284 calculate D2E/DX2 analytically ! ! D34 D(21,6,14,17) 55.0404 calculate D2E/DX2 analytically ! ! D35 D(7,6,21,20) 179.9903 calculate D2E/DX2 analytically ! ! D36 D(7,6,21,22) -0.6944 calculate D2E/DX2 analytically ! ! D37 D(8,6,21,20) 58.7992 calculate D2E/DX2 analytically ! ! D38 D(8,6,21,22) -121.8855 calculate D2E/DX2 analytically ! ! D39 D(14,6,21,20) -57.5738 calculate D2E/DX2 analytically ! ! D40 D(14,6,21,22) 121.7414 calculate D2E/DX2 analytically ! ! D41 D(3,8,10,2) 0.0 calculate D2E/DX2 analytically ! ! D42 D(3,8,10,11) -117.1434 calculate D2E/DX2 analytically ! ! D43 D(3,8,10,12) 121.3558 calculate D2E/DX2 analytically ! ! D44 D(6,8,10,2) -121.352 calculate D2E/DX2 analytically ! ! D45 D(6,8,10,11) 121.5045 calculate D2E/DX2 analytically ! ! D46 D(6,8,10,12) 0.0038 calculate D2E/DX2 analytically ! ! D47 D(9,8,10,2) 117.1467 calculate D2E/DX2 analytically ! ! D48 D(9,8,10,11) 0.0032 calculate D2E/DX2 analytically ! ! D49 D(9,8,10,12) -121.4976 calculate D2E/DX2 analytically ! ! D50 D(2,10,12,13) -65.7708 calculate D2E/DX2 analytically ! ! D51 D(2,10,12,17) 56.0093 calculate D2E/DX2 analytically ! ! D52 D(2,10,12,20) 171.5862 calculate D2E/DX2 analytically ! ! D53 D(8,10,12,13) 178.5149 calculate D2E/DX2 analytically ! ! D54 D(8,10,12,17) -59.7049 calculate D2E/DX2 analytically ! ! D55 D(8,10,12,20) 55.8719 calculate D2E/DX2 analytically ! ! D56 D(11,10,12,13) 56.0663 calculate D2E/DX2 analytically ! ! D57 D(11,10,12,17) 177.8464 calculate D2E/DX2 analytically ! ! D58 D(11,10,12,20) -66.5767 calculate D2E/DX2 analytically ! ! D59 D(10,12,17,14) 60.0088 calculate D2E/DX2 analytically ! ! D60 D(10,12,17,18) -178.8198 calculate D2E/DX2 analytically ! ! D61 D(10,12,17,19) -61.4295 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) -178.5399 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) -57.3685 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) 60.0217 calculate D2E/DX2 analytically ! ! D65 D(20,12,17,14) -55.0308 calculate D2E/DX2 analytically ! ! D66 D(20,12,17,18) 66.1406 calculate D2E/DX2 analytically ! ! D67 D(20,12,17,19) -176.4692 calculate D2E/DX2 analytically ! ! D68 D(10,12,20,21) -58.7885 calculate D2E/DX2 analytically ! ! D69 D(10,12,20,23) 121.8851 calculate D2E/DX2 analytically ! ! D70 D(13,12,20,21) -179.9853 calculate D2E/DX2 analytically ! ! D71 D(13,12,20,23) 0.6883 calculate D2E/DX2 analytically ! ! D72 D(17,12,20,21) 57.5824 calculate D2E/DX2 analytically ! ! D73 D(17,12,20,23) -121.744 calculate D2E/DX2 analytically ! ! D74 D(6,14,17,12) -0.007 calculate D2E/DX2 analytically ! ! D75 D(6,14,17,18) -120.4087 calculate D2E/DX2 analytically ! ! D76 D(6,14,17,19) 120.776 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) -120.7884 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) 118.8099 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) -0.0054 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) 120.3929 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) -0.0089 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -118.8242 calculate D2E/DX2 analytically ! ! D83 D(12,20,21,6) -0.0067 calculate D2E/DX2 analytically ! ! D84 D(12,20,21,22) -179.2702 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,6) 179.2688 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) 0.0053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.993153 -1.731852 1.160163 2 6 0 3.231030 -0.646497 0.716414 3 6 0 5.280252 -1.654979 0.618712 4 8 0 2.084550 -0.600563 1.130639 5 8 0 6.044466 -2.549176 0.941977 6 6 0 6.499649 0.533533 0.178467 7 1 0 7.511090 0.061776 0.110316 8 6 0 5.417727 -0.452923 -0.286356 9 1 0 5.648703 -0.805188 -1.325163 10 6 0 4.028924 0.230536 -0.220133 11 1 0 3.530436 0.237191 -1.224148 12 6 0 4.187887 1.671223 0.288607 13 1 0 3.195517 2.185697 0.315922 14 6 0 6.189914 0.958622 1.620697 15 1 0 6.214158 0.057284 2.286190 16 1 0 6.986318 1.661346 1.973508 17 6 0 4.822473 1.631466 1.685844 18 1 0 4.921568 2.677219 2.072022 19 1 0 4.145854 1.074901 2.384658 20 6 0 5.165876 2.348055 -0.632569 21 6 0 6.370692 1.755069 -0.690036 22 1 0 7.224939 2.088400 -1.285085 23 1 0 4.865346 3.249704 -1.172613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.398477 0.000000 3 C 1.398465 2.286022 0.000000 4 O 2.218885 1.219881 3.403877 0.000000 5 O 2.218899 3.403894 1.219882 4.417423 0.000000 6 C 3.518269 3.516494 2.543684 4.656813 3.208307 7 H 4.085971 4.380402 2.860481 5.561213 3.108009 8 C 2.399476 2.413434 1.510956 3.624878 2.509160 9 H 3.126723 3.168337 2.153266 4.333130 2.887568 10 C 2.399471 1.510941 2.413431 2.509163 3.624874 11 H 3.126687 2.153213 3.168328 2.887462 4.333162 12 C 3.518302 2.543702 3.516512 3.208435 4.656775 13 H 4.086093 2.860591 4.380480 3.108257 5.561249 14 C 3.503784 3.485561 2.943191 4.418737 3.575817 15 H 3.066236 3.443626 2.566029 4.338401 2.937573 16 H 4.597212 4.583515 3.967889 5.463881 4.436174 17 C 3.503715 2.943060 3.485549 3.575811 4.418639 18 H 4.597102 3.967705 4.583526 4.436072 5.463800 19 H 3.066035 2.565766 3.443497 2.937469 4.338202 20 C 4.608124 3.811919 4.195601 4.614956 5.218620 21 C 4.608095 4.195604 3.811864 5.218704 4.614804 22 H 5.569381 5.238031 4.628081 6.284095 5.278299 23 H 5.569422 4.628152 5.238025 5.278480 6.284014 6 7 8 9 10 6 C 0.000000 7 H 1.118128 0.000000 8 C 1.536135 2.191901 0.000000 9 H 2.185678 2.506135 1.120964 0.000000 10 C 2.520947 3.501879 1.549282 2.217543 0.000000 11 H 3.297177 4.202044 2.217562 2.363010 1.120973 12 C 2.578898 3.696726 2.520929 3.297097 1.536120 13 H 3.696733 4.814300 3.501896 4.201985 2.191935 14 C 1.535143 2.197974 2.495111 3.475921 2.930639 15 H 2.179636 2.533078 2.740913 3.755725 3.329703 16 H 2.175082 2.511074 3.469523 4.330616 3.950374 17 C 2.508099 3.489252 2.930627 3.960568 2.495010 18 H 3.266693 4.170666 3.950431 4.919019 3.469445 19 H 3.271194 4.186152 3.329598 4.422224 2.740723 20 C 2.393580 3.358419 2.833509 3.264315 2.438576 21 C 1.504353 2.192786 2.438509 2.734880 2.833528 22 H 2.255137 2.477141 3.274415 3.295296 3.847115 23 H 3.445860 4.336905 3.847079 4.132682 3.274476 11 12 13 14 15 11 H 0.000000 12 C 2.185661 0.000000 13 H 2.506124 1.118136 0.000000 14 C 3.960610 2.508063 3.489207 0.000000 15 H 4.422353 3.271225 4.186203 1.120661 0.000000 16 H 4.918977 3.266528 4.170457 1.119176 1.807490 17 C 3.475832 1.535106 2.197918 1.525405 2.185235 18 H 4.330556 2.175060 2.510923 2.183111 2.929286 19 H 3.755526 2.179633 2.533117 2.185255 2.307189 20 C 2.735028 1.504370 2.192785 2.838378 3.855604 21 C 3.264396 2.393618 3.358441 2.450815 3.430000 22 H 4.132801 3.445900 4.336927 3.285003 4.230971 23 H 3.295432 2.255153 2.477130 3.847872 4.896342 16 17 18 19 20 16 H 0.000000 17 C 2.183087 0.000000 18 H 2.303236 1.119175 0.000000 19 H 2.929368 1.120677 1.807455 0.000000 20 C 3.252263 2.450809 2.735479 3.430018 0.000000 21 C 2.735369 2.838497 3.252581 3.855680 1.344067 22 H 3.295109 3.847993 4.113684 4.896423 2.175532 23 H 4.113329 3.285013 3.295232 4.231030 1.093131 21 22 23 21 C 0.000000 22 H 1.093130 0.000000 23 H 2.175518 2.632291 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 8 0 2.146322 0.000067 0.133146 2 6 0 1.411277 -1.142975 -0.196858 3 6 0 1.411222 1.143047 -0.196898 4 8 0 1.949834 -2.208646 0.052962 5 8 0 1.949604 2.208777 0.053053 6 6 0 -1.122954 1.289423 -0.033023 7 1 0 -1.150442 2.407121 -0.047410 8 6 0 0.087784 0.774631 -0.825999 9 1 0 0.056378 1.181461 -1.870061 10 6 0 0.087834 -0.774651 -0.825968 11 1 0 0.056512 -1.181549 -1.870014 12 6 0 -1.122914 -1.289475 -0.033055 13 1 0 -1.150450 -2.407179 -0.047452 14 6 0 -1.027861 0.762631 1.405765 15 1 0 -0.092102 1.153579 1.882624 16 1 0 -1.896073 1.151441 1.995333 17 6 0 -1.027735 -0.762773 1.405722 18 1 0 -1.895780 -1.151795 1.995395 19 1 0 -0.091856 -1.153610 1.882476 20 6 0 -2.342943 -0.672048 -0.660304 21 6 0 -2.342928 0.672019 -0.660362 22 1 0 -3.133475 1.316135 -1.054167 23 1 0 -3.133487 -1.316156 -1.054134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961953 0.9031855 0.6743960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.3739052313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Diels Alder\Exo\Opt_exo_product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.159909403584 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9966 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.16D-01 Max=2.60D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.85D-02 Max=1.75D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=2.84D-03 Max=2.38D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.01D-04 Max=4.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.14D-04 Max=1.10D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.48D-05 Max=2.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=4.52D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=8.10D-07 Max=6.53D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=1.00D-07 Max=6.26D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-08 Max=7.12D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.23D-09 Max=6.34D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.59341 -1.48292 -1.45386 -1.37369 -1.21543 Alpha occ. eigenvalues -- -1.21098 -1.17972 -0.97501 -0.90160 -0.87237 Alpha occ. eigenvalues -- -0.84118 -0.79483 -0.69155 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63042 -0.59975 -0.58575 -0.56732 Alpha occ. eigenvalues -- -0.55267 -0.54985 -0.53139 -0.51674 -0.51227 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44735 -0.44300 Alpha occ. eigenvalues -- -0.43111 -0.42944 -0.41800 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01997 0.03490 0.05510 0.07888 Alpha virt. eigenvalues -- 0.08988 0.09106 0.10257 0.11278 0.12025 Alpha virt. eigenvalues -- 0.12499 0.12502 0.12752 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14482 0.14960 0.15744 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16663 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.249348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.694779 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694784 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254953 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.254959 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066975 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857639 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.136893 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857641 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066970 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877491 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.164482 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902761 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901349 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164495 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901352 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902766 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163545 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.163551 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854443 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854446 Mulliken charges: 1 1 O -0.249348 2 C 0.305221 3 C 0.305216 4 O -0.254953 5 O -0.254959 6 C -0.066975 7 H 0.122512 8 C -0.136893 9 H 0.142361 10 C -0.136893 11 H 0.142359 12 C -0.066970 13 H 0.122509 14 C -0.164482 15 H 0.097239 16 H 0.098651 17 C -0.164495 18 H 0.098648 19 H 0.097234 20 C -0.163545 21 C -0.163551 22 H 0.145557 23 H 0.145554 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.249348 2 C 0.305221 3 C 0.305216 4 O -0.254953 5 O -0.254959 6 C 0.055537 8 C 0.005468 10 C 0.005466 12 C 0.055539 14 C 0.031408 17 C 0.031387 20 C -0.017990 21 C -0.017994 APT charges: 1 1 O -0.907879 2 C 1.132306 3 C 1.132296 4 O -0.714175 5 O -0.714177 6 C 0.035760 7 H 0.064853 8 C -0.163172 9 H 0.091414 10 C -0.163185 11 H 0.091410 12 C 0.035763 13 H 0.064850 14 C -0.061410 15 H 0.041466 16 H 0.046326 17 C -0.061424 18 H 0.046328 19 H 0.041459 20 C -0.149175 21 C -0.149190 22 H 0.129789 23 H 0.129784 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.907879 2 C 1.132306 3 C 1.132296 4 O -0.714175 5 O -0.714177 6 C 0.100613 8 C -0.071758 10 C -0.071775 12 C 0.100613 14 C 0.026382 17 C 0.026362 20 C -0.019391 21 C -0.019400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9902 Y= -0.0003 Z= -1.6550 Tot= 5.2575 N-N= 4.753739052313D+02 E-N=-8.523583483165D+02 KE=-4.740243597511D+01 Exact polarizability: 81.396 -0.001 110.531 10.205 0.000 56.694 Approx polarizability: 55.286 -0.001 94.381 8.915 0.000 39.337 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9292 -0.3211 -0.1040 -0.0027 1.1645 1.5154 Low frequencies --- 70.7214 148.6430 168.8198 Diagonal vibrational polarizability: 9.6897158 15.3368893 8.7648135 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 70.7214 148.6430 168.8198 Red. masses -- 5.1781 10.9965 6.0690 Frc consts -- 0.0153 0.1432 0.1019 IR Inten -- 0.1455 4.1143 1.9432 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.06 0.00 -0.13 0.00 0.39 -0.22 0.00 0.35 2 6 -0.03 0.05 0.09 0.02 0.00 0.06 -0.07 0.00 0.02 3 6 0.03 0.05 -0.09 0.02 0.00 0.06 -0.07 0.00 0.02 4 8 -0.08 0.06 0.25 0.23 0.00 -0.39 -0.08 -0.01 -0.01 5 8 0.08 0.06 -0.25 0.23 0.00 -0.39 -0.08 0.01 -0.01 6 6 0.03 -0.03 0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 7 1 0.06 -0.03 0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 8 6 -0.02 0.03 0.02 0.00 0.00 0.12 0.00 0.00 -0.15 9 1 -0.12 0.06 0.03 0.00 -0.02 0.11 0.03 0.03 -0.13 10 6 0.02 0.03 -0.02 0.00 0.00 0.12 0.00 0.00 -0.15 11 1 0.12 0.06 -0.03 0.00 0.02 0.11 0.03 -0.03 -0.13 12 6 -0.03 -0.03 -0.13 -0.04 0.00 0.05 0.05 0.00 -0.07 13 1 -0.06 -0.03 -0.26 -0.04 0.00 0.05 0.04 0.00 -0.08 14 6 0.07 -0.19 0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 15 1 0.13 -0.32 0.05 -0.21 -0.01 0.14 0.30 0.00 -0.20 16 1 0.14 -0.17 0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 17 6 -0.07 -0.19 -0.07 -0.17 0.00 0.06 0.24 0.00 -0.08 18 1 -0.14 -0.17 -0.16 -0.23 0.00 -0.02 0.32 0.00 0.04 19 1 -0.13 -0.32 -0.05 -0.21 0.01 0.14 0.30 0.00 -0.20 20 6 -0.01 0.06 -0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 21 6 0.01 0.06 0.09 0.01 0.00 -0.05 -0.02 0.00 0.08 22 1 0.01 0.12 0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 23 1 -0.01 0.12 -0.17 0.04 0.00 -0.12 -0.08 0.00 0.18 4 5 6 A A A Frequencies -- 195.8525 267.2310 343.3412 Red. masses -- 3.1531 2.4056 5.6547 Frc consts -- 0.0713 0.1012 0.3927 IR Inten -- 1.4275 0.6763 11.1319 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.00 0.01 0.00 -0.02 0.00 -0.03 2 6 -0.03 0.02 -0.04 -0.02 0.04 -0.02 0.01 -0.01 0.01 3 6 0.03 0.02 0.04 0.02 0.04 0.02 0.01 0.01 0.01 4 8 -0.17 -0.03 0.05 -0.11 0.00 -0.03 0.26 0.13 0.10 5 8 0.17 -0.03 -0.05 0.11 0.00 0.03 0.26 -0.13 0.10 6 6 -0.07 0.00 0.01 -0.05 -0.02 -0.03 -0.07 0.00 -0.11 7 1 -0.16 0.00 0.01 -0.17 -0.02 -0.05 -0.09 0.00 -0.15 8 6 0.00 0.09 0.06 0.00 0.07 0.00 -0.01 0.01 -0.03 9 1 0.02 0.16 0.08 0.03 0.09 0.01 0.06 -0.01 -0.04 10 6 0.00 0.09 -0.06 0.00 0.07 0.00 -0.01 -0.01 -0.03 11 1 -0.02 0.16 -0.08 -0.03 0.09 -0.01 0.06 0.01 -0.04 12 6 0.07 0.00 -0.01 0.05 -0.02 0.03 -0.07 0.00 -0.11 13 1 0.16 0.00 -0.01 0.17 -0.02 0.05 -0.09 0.00 -0.15 14 6 -0.16 0.01 0.01 0.13 0.02 -0.02 -0.03 0.00 -0.11 15 1 -0.32 0.20 0.15 0.32 -0.14 -0.24 -0.02 0.00 -0.13 16 1 -0.34 -0.19 -0.11 0.35 0.21 0.16 -0.02 0.00 -0.08 17 6 0.16 0.01 -0.01 -0.13 0.02 0.02 -0.03 0.00 -0.11 18 1 0.34 -0.19 0.11 -0.35 0.21 -0.16 -0.02 0.00 -0.08 19 1 0.32 0.20 -0.16 -0.32 -0.14 0.24 -0.02 0.00 -0.13 20 6 0.02 -0.08 0.03 0.02 -0.12 -0.01 -0.20 0.00 0.12 21 6 -0.02 -0.08 -0.03 -0.02 -0.12 0.01 -0.20 0.00 0.12 22 1 -0.05 -0.13 -0.06 -0.06 -0.17 0.01 -0.33 0.00 0.39 23 1 0.05 -0.13 0.06 0.06 -0.17 -0.01 -0.33 0.00 0.39 7 8 9 A A A Frequencies -- 386.4540 404.8601 451.0811 Red. masses -- 3.5939 2.8600 4.6295 Frc consts -- 0.3162 0.2762 0.5550 IR Inten -- 0.1004 5.9714 9.2095 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.05 0.00 -0.09 0.00 -0.05 0.19 0.00 -0.02 2 6 -0.05 0.07 0.04 -0.07 -0.01 0.00 0.04 0.01 0.17 3 6 0.05 0.07 -0.04 -0.07 0.01 0.00 0.04 -0.01 0.17 4 8 -0.05 0.06 -0.05 0.09 0.07 0.03 -0.06 -0.10 -0.08 5 8 0.05 0.06 0.05 0.09 -0.07 0.03 -0.06 0.10 -0.08 6 6 0.08 -0.05 -0.07 -0.08 0.00 0.06 -0.12 0.00 -0.07 7 1 0.07 -0.04 0.05 -0.13 0.00 0.10 -0.16 0.00 -0.11 8 6 0.07 0.02 -0.06 -0.08 0.02 0.04 0.02 -0.01 0.16 9 1 0.09 -0.04 -0.08 -0.11 0.00 0.04 0.20 -0.03 0.14 10 6 -0.07 0.02 0.06 -0.08 -0.02 0.04 0.02 0.01 0.16 11 1 -0.09 -0.04 0.08 -0.11 0.00 0.04 0.20 0.03 0.14 12 6 -0.08 -0.05 0.07 -0.08 0.00 0.06 -0.12 0.00 -0.07 13 1 -0.07 -0.04 -0.05 -0.13 0.00 0.10 -0.16 0.00 -0.11 14 6 0.00 -0.14 -0.06 0.11 0.00 0.04 0.10 0.00 -0.09 15 1 -0.02 -0.13 -0.02 0.22 -0.02 -0.14 0.23 -0.02 -0.30 16 1 -0.04 -0.12 -0.14 0.25 0.01 0.22 0.26 0.02 0.13 17 6 0.00 -0.14 0.06 0.11 0.00 0.04 0.10 0.00 -0.09 18 1 0.04 -0.12 0.14 0.25 -0.01 0.22 0.26 -0.02 0.13 19 1 0.02 -0.13 0.02 0.22 0.02 -0.14 0.23 0.02 -0.30 20 6 -0.12 0.01 0.19 0.02 0.00 -0.14 -0.13 0.00 -0.04 21 6 0.12 0.01 -0.19 0.02 0.00 -0.14 -0.13 0.00 -0.04 22 1 0.29 0.04 -0.47 0.16 0.00 -0.42 -0.16 0.00 0.00 23 1 -0.29 0.04 0.47 0.16 0.00 -0.42 -0.16 0.00 0.00 10 11 12 A A A Frequencies -- 504.3156 585.6874 629.4468 Red. masses -- 3.7717 4.3105 4.7682 Frc consts -- 0.5652 0.8712 1.1131 IR Inten -- 6.0226 7.6560 0.0019 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 2 6 -0.02 0.09 0.19 -0.11 0.02 -0.14 -0.11 -0.04 0.22 3 6 0.02 0.09 -0.19 0.11 0.02 0.14 0.12 -0.04 -0.22 4 8 -0.10 -0.02 -0.11 -0.01 0.13 0.02 0.07 -0.01 -0.04 5 8 0.10 -0.02 0.11 0.01 0.13 -0.02 -0.07 -0.01 0.04 6 6 0.05 -0.03 -0.03 0.16 -0.09 -0.01 0.02 0.00 0.14 7 1 0.09 -0.03 -0.05 0.15 -0.08 -0.14 -0.13 0.00 0.08 8 6 -0.01 -0.05 -0.13 0.13 -0.06 0.06 0.00 0.08 0.01 9 1 -0.14 -0.23 -0.19 0.29 -0.01 0.07 -0.26 0.14 0.03 10 6 0.01 -0.05 0.13 -0.13 -0.06 -0.06 0.00 0.08 -0.01 11 1 0.14 -0.23 0.19 -0.29 -0.01 -0.07 0.26 0.14 -0.03 12 6 -0.05 -0.03 0.03 -0.16 -0.09 0.01 -0.02 0.00 -0.14 13 1 -0.09 -0.03 0.05 -0.15 -0.08 0.14 0.13 0.00 -0.08 14 6 -0.03 -0.01 -0.02 0.02 0.07 0.03 0.00 0.12 0.15 15 1 -0.11 0.05 0.09 -0.08 0.09 0.20 -0.01 0.08 0.21 16 1 -0.14 -0.05 -0.15 -0.10 0.09 -0.15 0.00 0.06 0.18 17 6 0.03 -0.01 0.02 -0.02 0.07 -0.03 0.00 0.12 -0.15 18 1 0.14 -0.05 0.15 0.10 0.09 0.15 0.00 0.06 -0.18 19 1 0.11 0.05 -0.09 0.08 0.09 -0.20 0.01 0.08 -0.21 20 6 0.05 -0.01 -0.13 -0.08 -0.10 -0.12 -0.13 -0.13 0.01 21 6 -0.05 -0.01 0.13 0.08 -0.10 0.12 0.13 -0.13 -0.01 22 1 -0.17 0.02 0.40 0.07 0.02 0.34 0.28 -0.06 -0.23 23 1 0.17 0.02 -0.40 -0.07 0.02 -0.34 -0.28 -0.06 0.23 13 14 15 A A A Frequencies -- 651.6442 652.7479 692.2636 Red. masses -- 4.8634 7.2652 12.0575 Frc consts -- 1.2168 1.8238 3.4045 IR Inten -- 5.6268 10.3176 1.7064 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.16 0.00 0.18 0.00 0.21 0.33 0.00 0.08 2 6 0.17 0.10 -0.07 0.20 0.09 -0.22 -0.11 0.36 0.13 3 6 -0.17 0.10 0.07 0.20 -0.09 -0.22 -0.11 -0.36 0.13 4 8 -0.11 -0.03 -0.02 -0.04 0.04 0.05 -0.10 0.39 -0.09 5 8 0.11 -0.03 0.02 -0.04 -0.04 0.05 -0.10 -0.39 -0.09 6 6 0.01 -0.06 0.09 -0.08 -0.22 0.05 0.03 0.09 0.00 7 1 0.13 -0.05 -0.04 -0.09 -0.21 0.06 0.09 0.09 -0.01 8 6 -0.09 -0.20 0.07 0.04 -0.04 -0.08 -0.10 -0.06 -0.05 9 1 -0.18 -0.25 0.04 -0.17 0.08 -0.03 0.10 0.12 0.01 10 6 0.09 -0.20 -0.07 0.04 0.04 -0.08 -0.10 0.06 -0.05 11 1 0.18 -0.25 -0.04 -0.17 -0.08 -0.03 0.10 -0.12 0.01 12 6 -0.01 -0.06 -0.09 -0.08 0.22 0.05 0.03 -0.09 0.00 13 1 -0.13 -0.05 0.04 -0.09 0.21 0.07 0.09 -0.09 -0.01 14 6 0.01 0.10 0.12 -0.02 -0.02 0.14 0.01 0.01 -0.04 15 1 0.03 0.06 0.12 0.08 -0.01 -0.06 -0.06 0.02 0.07 16 1 0.06 0.10 0.18 0.11 0.10 0.23 -0.07 -0.06 -0.10 17 6 -0.01 0.10 -0.12 -0.02 0.02 0.14 0.01 -0.01 -0.04 18 1 -0.06 0.10 -0.18 0.11 -0.10 0.23 -0.07 0.06 -0.10 19 1 -0.03 0.06 -0.12 0.08 0.01 -0.06 -0.06 -0.02 0.07 20 6 -0.07 0.00 0.05 -0.19 0.00 -0.08 0.08 0.00 0.03 21 6 0.07 0.00 -0.05 -0.19 0.00 -0.08 0.08 0.00 0.03 22 1 0.25 0.07 -0.29 -0.02 0.13 -0.19 0.07 -0.06 -0.05 23 1 -0.25 0.07 0.29 -0.02 -0.13 -0.19 0.07 0.06 -0.05 16 17 18 A A A Frequencies -- 733.5453 805.1092 826.3142 Red. masses -- 5.1039 5.1751 1.3177 Frc consts -- 1.6181 1.9764 0.5301 IR Inten -- 7.1717 6.6422 26.1462 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.12 0.00 0.06 0.00 -0.02 0.00 -0.01 2 6 0.12 0.02 -0.20 0.22 -0.02 -0.08 -0.02 0.01 0.01 3 6 0.12 -0.02 -0.20 -0.22 -0.02 0.08 -0.02 -0.01 0.01 4 8 -0.03 0.00 0.04 0.02 -0.12 0.05 -0.01 0.02 -0.01 5 8 -0.03 0.00 0.04 -0.02 -0.12 -0.05 -0.01 -0.02 -0.01 6 6 -0.06 0.25 0.02 0.11 0.04 -0.01 0.02 -0.02 -0.01 7 1 -0.11 0.24 -0.01 -0.08 0.04 0.07 0.05 -0.02 0.02 8 6 -0.06 0.02 0.13 -0.03 0.18 -0.16 0.01 0.00 0.00 9 1 -0.24 -0.17 0.05 0.06 0.18 -0.15 0.01 0.01 0.00 10 6 -0.06 -0.02 0.13 0.03 0.18 0.16 0.01 0.00 0.00 11 1 -0.24 0.17 0.05 -0.06 0.18 0.15 0.01 -0.01 0.00 12 6 -0.06 -0.25 0.02 -0.11 0.04 0.01 0.02 0.02 -0.01 13 1 -0.11 -0.24 -0.01 0.08 0.04 -0.07 0.05 0.02 0.02 14 6 -0.05 0.02 -0.12 0.06 -0.01 -0.02 -0.06 0.00 0.04 15 1 0.11 -0.16 -0.25 -0.09 -0.03 0.27 0.16 -0.20 -0.19 16 1 0.12 0.02 0.11 -0.13 0.01 -0.29 0.19 0.23 0.22 17 6 -0.05 -0.02 -0.12 -0.06 -0.01 0.02 -0.06 0.00 0.04 18 1 0.12 -0.02 0.11 0.13 0.01 0.29 0.19 -0.23 0.22 19 1 0.11 0.16 -0.25 0.09 -0.03 -0.27 0.16 0.20 -0.19 20 6 0.08 -0.01 0.05 -0.14 -0.09 -0.07 0.05 0.00 -0.06 21 6 0.08 0.01 0.05 0.14 -0.09 0.07 0.05 0.00 -0.06 22 1 -0.04 -0.16 0.01 0.20 0.05 0.14 -0.20 0.00 0.45 23 1 -0.04 0.16 0.01 -0.20 0.05 -0.14 -0.20 0.00 0.45 19 20 21 A A A Frequencies -- 853.6098 960.9893 971.6780 Red. masses -- 1.5193 2.8243 1.6979 Frc consts -- 0.6522 1.5367 0.9445 IR Inten -- 21.0419 15.3927 0.4722 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.01 -0.10 0.00 -0.02 0.00 0.04 0.00 2 6 0.01 0.01 -0.04 -0.02 0.02 -0.06 0.02 0.00 0.03 3 6 0.01 -0.01 -0.04 -0.02 -0.02 -0.06 -0.02 0.00 -0.03 4 8 -0.01 0.02 0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 5 8 -0.01 -0.02 0.00 -0.03 -0.06 0.00 -0.01 -0.02 0.00 6 6 0.00 -0.01 0.00 0.08 -0.10 -0.04 0.01 -0.02 0.00 7 1 -0.07 -0.01 0.03 0.30 -0.09 -0.27 0.00 -0.02 0.01 8 6 -0.02 0.00 0.07 0.03 -0.10 0.18 -0.01 0.00 0.07 9 1 -0.07 -0.07 0.04 -0.02 -0.35 0.06 -0.09 0.14 0.11 10 6 -0.02 0.00 0.07 0.03 0.10 0.18 0.01 0.00 -0.07 11 1 -0.07 0.07 0.04 -0.02 0.35 0.06 0.09 0.14 -0.11 12 6 0.00 0.01 0.00 0.08 0.10 -0.04 -0.01 -0.02 0.00 13 1 -0.07 0.01 0.03 0.30 0.09 -0.27 0.00 -0.02 -0.01 14 6 0.08 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 -0.03 15 1 -0.15 0.26 0.20 0.05 -0.09 -0.06 0.03 0.04 -0.16 16 1 -0.17 -0.25 -0.18 0.04 0.16 -0.10 0.04 0.05 0.04 17 6 0.08 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 0.03 18 1 -0.17 0.25 -0.18 0.04 -0.16 -0.10 -0.04 0.05 -0.04 19 1 -0.15 -0.26 0.20 0.05 0.09 -0.06 -0.03 0.04 0.16 20 6 0.01 0.00 -0.09 -0.03 0.00 0.03 -0.10 0.00 0.11 21 6 0.01 0.00 -0.09 -0.03 0.00 0.03 0.10 0.00 -0.11 22 1 -0.22 0.02 0.40 0.18 0.15 -0.13 -0.18 0.09 0.59 23 1 -0.22 -0.02 0.40 0.18 -0.15 -0.13 0.18 0.09 -0.59 22 23 24 A A A Frequencies -- 993.8090 1020.8590 1028.9615 Red. masses -- 1.9625 5.0604 1.5984 Frc consts -- 1.1420 3.1072 0.9971 IR Inten -- 0.6956 0.0745 0.1560 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 2 6 -0.01 0.00 -0.04 -0.01 0.01 0.04 0.00 0.00 0.02 3 6 0.01 0.00 0.04 0.01 0.01 -0.04 0.00 0.00 -0.02 4 8 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 8 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 0.10 -0.01 0.01 0.30 -0.01 0.02 0.02 0.00 7 1 -0.02 0.08 -0.02 -0.02 0.28 -0.17 0.00 0.01 0.01 8 6 0.03 -0.02 -0.09 -0.02 -0.10 0.16 -0.02 -0.01 0.05 9 1 0.17 -0.31 -0.20 -0.06 -0.23 0.10 -0.05 0.04 0.07 10 6 -0.03 -0.02 0.09 0.02 -0.10 -0.16 0.02 -0.01 -0.05 11 1 -0.17 -0.31 0.20 0.06 -0.23 -0.10 0.05 0.04 -0.07 12 6 0.01 0.10 0.01 -0.01 0.30 0.01 -0.02 0.02 0.00 13 1 0.02 0.08 0.02 0.02 0.28 0.17 0.00 0.01 -0.01 14 6 -0.02 -0.01 0.11 0.00 -0.08 -0.12 0.12 0.00 0.01 15 1 0.02 -0.12 0.12 0.03 -0.19 -0.09 -0.08 -0.12 0.44 16 1 0.04 -0.17 0.29 -0.04 -0.17 -0.11 -0.13 0.06 -0.36 17 6 0.02 -0.01 -0.11 0.00 -0.08 0.12 -0.12 0.00 -0.01 18 1 -0.04 -0.17 -0.29 0.04 -0.17 0.11 0.13 0.06 0.36 19 1 -0.02 -0.12 -0.12 -0.03 -0.19 0.09 0.08 -0.12 -0.44 20 6 -0.02 -0.02 0.08 -0.12 -0.11 -0.11 0.05 0.00 0.07 21 6 0.02 -0.02 -0.08 0.12 -0.11 0.11 -0.05 0.00 -0.07 22 1 -0.25 -0.19 0.21 0.16 -0.16 -0.08 -0.25 -0.18 0.02 23 1 0.25 -0.19 -0.21 -0.16 -0.16 0.08 0.25 -0.18 -0.02 25 26 27 A A A Frequencies -- 1036.8825 1083.3260 1087.0748 Red. masses -- 1.9610 1.8082 1.7809 Frc consts -- 1.2422 1.2503 1.2400 IR Inten -- 1.1373 4.9936 6.8105 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.12 0.00 0.08 0.00 0.03 2 6 0.00 0.00 0.01 0.03 -0.01 0.07 -0.01 -0.03 0.04 3 6 0.00 0.00 0.01 -0.03 -0.01 -0.07 -0.01 0.03 0.04 4 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.03 -0.05 0.01 5 8 0.00 0.00 0.00 -0.02 -0.06 0.00 0.03 0.05 0.01 6 6 0.03 -0.06 0.07 0.02 0.00 -0.04 0.01 0.03 0.01 7 1 0.07 -0.05 0.51 0.15 0.00 -0.21 0.46 0.04 -0.07 8 6 -0.02 0.02 0.02 0.07 0.01 0.05 -0.09 -0.09 -0.05 9 1 -0.21 0.14 0.07 0.49 0.28 0.12 -0.42 -0.24 -0.10 10 6 -0.02 -0.02 0.02 -0.07 0.01 -0.05 -0.09 0.09 -0.05 11 1 -0.21 -0.14 0.07 -0.49 0.27 -0.12 -0.42 0.24 -0.10 12 6 0.03 0.06 0.07 -0.02 0.00 0.04 0.01 -0.03 0.01 13 1 0.07 0.05 0.51 -0.15 0.00 0.21 0.46 -0.04 -0.07 14 6 -0.01 -0.11 -0.14 -0.03 -0.01 0.06 0.01 0.02 0.01 15 1 0.02 -0.21 -0.08 0.03 -0.10 0.03 0.00 -0.03 0.06 16 1 -0.01 -0.09 -0.13 0.04 -0.06 0.17 0.00 0.03 -0.01 17 6 -0.01 0.11 -0.14 0.03 -0.01 -0.06 0.01 -0.02 0.01 18 1 -0.01 0.09 -0.13 -0.04 -0.06 -0.17 0.00 -0.03 -0.01 19 1 0.02 0.21 -0.08 -0.03 -0.10 -0.03 0.00 0.03 0.06 20 6 0.00 -0.01 0.00 0.04 0.01 -0.01 -0.02 -0.02 -0.03 21 6 0.00 0.01 0.00 -0.04 0.01 0.01 -0.02 0.02 -0.03 22 1 0.10 0.17 0.08 -0.05 -0.09 -0.11 -0.06 0.01 0.01 23 1 0.10 -0.17 0.08 0.05 -0.09 0.11 -0.06 -0.01 0.01 28 29 30 A A A Frequencies -- 1121.7505 1124.7420 1131.8921 Red. masses -- 1.3917 1.1540 1.1917 Frc consts -- 1.0318 0.8601 0.8995 IR Inten -- 4.0252 2.3603 0.1179 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 2 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.07 -0.01 -0.03 -0.01 0.00 -0.05 -0.02 -0.01 7 1 0.28 0.07 0.34 0.28 -0.01 0.08 -0.52 -0.03 -0.13 8 6 0.02 0.01 0.00 0.03 -0.04 0.00 0.01 -0.02 0.02 9 1 0.36 -0.13 -0.06 0.09 0.01 0.01 0.22 -0.12 -0.03 10 6 0.02 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.02 -0.02 11 1 0.36 0.13 -0.06 0.09 -0.01 0.01 -0.22 -0.12 0.03 12 6 0.01 -0.07 -0.01 -0.03 0.01 0.00 0.05 -0.02 0.01 13 1 0.28 -0.07 0.34 0.27 0.01 0.08 0.52 -0.03 0.13 14 6 0.02 -0.04 0.04 -0.03 -0.03 -0.01 0.05 0.00 0.01 15 1 0.01 -0.19 0.19 -0.03 0.31 -0.27 -0.04 0.10 0.08 16 1 0.01 0.06 -0.04 0.00 -0.36 0.26 -0.05 -0.15 -0.03 17 6 0.02 0.04 0.04 -0.03 0.03 -0.01 -0.05 0.00 -0.01 18 1 0.01 -0.06 -0.04 0.00 0.36 0.26 0.05 -0.15 0.03 19 1 0.01 0.19 0.19 -0.03 -0.31 -0.27 0.04 0.10 -0.08 20 6 -0.07 -0.02 -0.03 0.02 -0.01 0.02 -0.02 0.03 0.00 21 6 -0.07 0.02 -0.03 0.02 0.01 0.02 0.02 0.03 0.00 22 1 -0.17 -0.12 -0.09 -0.08 -0.16 -0.04 0.15 0.25 0.09 23 1 -0.17 0.12 -0.09 -0.08 0.16 -0.04 -0.15 0.25 -0.09 31 32 33 A A A Frequencies -- 1148.7997 1154.7976 1167.2576 Red. masses -- 1.1679 1.1614 1.1188 Frc consts -- 0.9081 0.9125 0.8981 IR Inten -- 0.5523 2.3670 1.2503 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 3 6 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.01 -0.01 -0.05 0.01 0.05 0.01 7 1 0.31 0.04 -0.17 0.01 -0.01 -0.56 0.00 0.05 0.03 8 6 0.00 0.01 0.02 -0.03 0.02 0.00 0.00 0.02 -0.02 9 1 0.01 0.55 0.23 -0.29 0.10 0.03 0.15 -0.17 -0.09 10 6 0.00 -0.01 0.02 0.03 0.02 0.00 0.00 -0.02 -0.02 11 1 0.01 -0.55 0.23 0.29 0.10 -0.03 0.15 0.17 -0.09 12 6 0.01 -0.03 0.02 -0.01 -0.01 0.05 0.01 -0.05 0.01 13 1 0.31 -0.04 -0.17 -0.01 -0.01 0.56 0.00 -0.05 0.03 14 6 0.01 0.04 -0.01 -0.02 -0.02 0.03 -0.01 0.01 0.01 15 1 0.00 -0.01 0.04 0.03 -0.23 0.10 -0.01 0.08 -0.05 16 1 0.01 0.02 0.00 0.01 -0.01 0.05 0.02 -0.14 0.16 17 6 0.01 -0.04 -0.01 0.02 -0.02 -0.03 -0.01 -0.01 0.01 18 1 0.01 -0.02 0.00 -0.01 -0.01 -0.05 0.02 0.14 0.16 19 1 0.00 0.01 0.04 -0.03 -0.23 -0.10 -0.01 -0.08 -0.05 20 6 -0.04 -0.01 -0.03 0.00 0.01 0.00 -0.03 -0.01 -0.02 21 6 -0.04 0.01 -0.03 0.00 0.01 0.00 -0.03 0.01 -0.02 22 1 0.02 0.12 0.03 0.07 0.11 0.03 0.30 0.52 0.15 23 1 0.02 -0.12 0.03 -0.07 0.11 -0.03 0.30 -0.52 0.15 34 35 36 A A A Frequencies -- 1171.5802 1218.7912 1241.5628 Red. masses -- 1.1813 1.1806 2.2743 Frc consts -- 0.9553 1.0332 2.0656 IR Inten -- 0.1818 1.2645 0.3966 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.04 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.02 6 6 -0.01 0.00 0.01 0.00 -0.01 -0.04 0.06 0.04 -0.01 7 1 -0.19 -0.01 0.12 0.09 0.01 0.33 0.03 0.04 0.07 8 6 0.00 0.00 0.01 -0.04 0.03 0.01 0.15 0.13 0.01 9 1 0.13 -0.11 -0.04 0.02 0.02 0.01 -0.61 -0.12 -0.06 10 6 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.15 -0.13 0.01 11 1 -0.13 -0.11 0.04 0.02 -0.02 0.01 -0.61 0.12 -0.06 12 6 0.01 0.00 -0.01 0.00 0.01 -0.04 0.06 -0.04 -0.01 13 1 0.19 -0.01 -0.12 0.09 -0.01 0.33 0.03 -0.04 0.07 14 6 -0.09 0.00 0.00 0.00 0.06 0.02 -0.01 0.04 0.01 15 1 0.05 -0.41 0.09 0.00 0.38 -0.25 -0.02 0.09 -0.02 16 1 0.03 0.46 -0.13 -0.02 0.35 -0.21 0.04 -0.04 0.13 17 6 0.09 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.04 0.01 18 1 -0.03 0.46 0.13 -0.02 -0.35 -0.21 0.04 0.04 0.13 19 1 -0.05 -0.41 -0.09 0.00 -0.38 -0.25 -0.02 -0.09 -0.02 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 -0.01 -0.02 21 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.07 0.01 -0.02 22 1 0.04 0.06 0.02 0.04 0.03 -0.01 -0.10 -0.06 -0.09 23 1 -0.04 0.06 -0.02 0.04 -0.03 -0.01 -0.10 0.06 -0.09 37 38 39 A A A Frequencies -- 1256.3622 1285.3034 1302.4784 Red. masses -- 1.9822 1.5841 2.7881 Frc consts -- 1.8434 1.5418 2.7868 IR Inten -- 131.0044 64.0003 178.6121 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 2 6 -0.04 -0.07 -0.05 0.03 0.04 0.01 -0.11 -0.10 -0.06 3 6 0.04 -0.07 0.05 -0.03 0.04 -0.01 0.11 -0.10 0.06 4 8 0.01 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 5 8 -0.01 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 6 6 0.08 -0.01 0.01 0.04 0.02 0.01 -0.09 0.04 -0.01 7 1 -0.39 -0.02 -0.05 -0.36 0.01 0.05 0.10 0.04 0.16 8 6 0.09 0.02 0.01 0.00 -0.10 -0.07 -0.02 -0.08 -0.11 9 1 -0.43 -0.16 -0.04 -0.01 0.49 0.17 -0.09 0.41 0.11 10 6 -0.09 0.02 -0.01 0.00 -0.10 0.07 0.02 -0.08 0.11 11 1 0.43 -0.16 0.04 0.01 0.49 -0.17 0.09 0.41 -0.11 12 6 -0.08 -0.01 -0.01 -0.04 0.02 -0.01 0.09 0.04 0.01 13 1 0.39 -0.02 0.05 0.36 0.01 -0.05 -0.10 0.04 -0.16 14 6 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.02 -0.01 15 1 0.01 0.02 -0.07 0.01 -0.02 -0.03 0.00 -0.17 0.16 16 1 0.03 -0.01 0.06 0.01 -0.01 0.04 -0.03 -0.07 -0.01 17 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 0.02 0.01 18 1 -0.03 -0.01 -0.06 -0.01 -0.01 -0.04 0.03 -0.07 0.01 19 1 -0.01 0.02 0.07 -0.01 -0.02 0.03 0.00 -0.17 -0.16 20 6 0.02 0.04 -0.01 -0.03 0.03 -0.02 0.01 -0.04 0.01 21 6 -0.02 0.04 0.01 0.03 0.03 0.02 -0.01 -0.04 -0.01 22 1 -0.17 -0.22 -0.10 -0.14 -0.22 -0.07 0.20 0.30 0.12 23 1 0.17 -0.22 0.10 0.14 -0.22 0.07 -0.20 0.30 -0.12 40 41 42 A A A Frequencies -- 1304.3267 1316.0206 1339.6958 Red. masses -- 6.6321 2.2253 2.6926 Frc consts -- 6.6477 2.2707 2.8473 IR Inten -- 5.8090 10.6427 2.6475 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 -0.04 0.00 0.03 0.00 0.06 0.00 0.03 2 6 0.01 0.01 0.02 -0.02 -0.02 -0.01 -0.03 -0.01 -0.02 3 6 0.01 -0.01 0.02 0.02 -0.02 0.01 -0.03 0.01 -0.02 4 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.10 0.01 0.30 -0.07 -0.01 0.19 0.00 -0.08 0.10 7 1 -0.12 0.01 0.14 0.10 -0.01 -0.50 0.34 -0.06 -0.32 8 6 0.17 -0.17 -0.08 0.02 0.00 -0.07 -0.07 0.21 0.01 9 1 0.17 -0.21 -0.08 0.22 -0.01 -0.05 0.31 -0.24 -0.16 10 6 0.17 0.17 -0.08 -0.02 0.00 0.07 -0.07 -0.21 0.01 11 1 0.17 0.21 -0.08 -0.22 -0.01 0.05 0.31 0.24 -0.16 12 6 -0.10 -0.01 0.29 0.07 -0.01 -0.19 0.00 0.08 0.10 13 1 -0.12 -0.01 0.15 -0.10 -0.01 0.50 0.34 0.06 -0.32 14 6 0.01 0.25 -0.16 0.01 -0.03 -0.06 0.00 0.05 -0.06 15 1 -0.02 0.07 0.03 -0.02 0.11 -0.09 0.03 -0.03 -0.06 16 1 -0.02 0.25 -0.18 -0.02 0.17 -0.20 -0.03 -0.05 -0.03 17 6 0.01 -0.25 -0.16 -0.01 -0.03 0.06 0.00 -0.05 -0.06 18 1 -0.02 -0.25 -0.18 0.02 0.17 0.20 -0.03 0.05 -0.03 19 1 -0.02 -0.07 0.03 0.02 0.11 0.09 0.03 0.03 -0.06 20 6 -0.02 0.00 -0.04 -0.04 0.03 0.01 0.01 0.01 -0.01 21 6 -0.02 0.00 -0.04 0.04 0.03 -0.01 0.01 -0.01 -0.01 22 1 -0.13 -0.04 0.11 -0.11 -0.16 -0.02 -0.08 -0.12 0.00 23 1 -0.13 0.04 0.11 0.11 -0.16 0.02 -0.08 0.12 0.00 43 44 45 A A A Frequencies -- 1354.6354 1362.6008 1390.3253 Red. masses -- 2.7577 3.3026 1.9387 Frc consts -- 2.9815 3.6128 2.2080 IR Inten -- 3.1061 64.1232 23.5926 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 -0.06 0.00 0.00 0.02 0.00 2 6 0.01 0.00 0.00 0.09 0.06 0.02 -0.03 -0.02 -0.01 3 6 0.01 0.00 0.00 -0.09 0.06 -0.02 0.03 -0.02 0.01 4 8 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 5 8 0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 6 6 0.20 -0.03 -0.01 -0.02 0.02 0.10 0.07 -0.04 0.04 7 1 -0.31 -0.03 0.23 0.06 0.01 0.03 -0.07 -0.04 -0.01 8 6 -0.11 -0.03 0.02 0.21 -0.01 -0.01 -0.12 0.02 0.01 9 1 0.12 0.06 0.04 -0.18 0.00 0.01 0.22 -0.08 -0.04 10 6 -0.11 0.03 0.02 -0.21 -0.01 0.01 0.12 0.02 -0.01 11 1 0.12 -0.06 0.04 0.18 0.00 -0.01 -0.22 -0.08 0.04 12 6 0.20 0.03 -0.01 0.02 0.02 -0.10 -0.07 -0.04 -0.04 13 1 -0.31 0.03 0.23 -0.06 0.01 -0.03 0.07 -0.04 0.01 14 6 -0.03 0.13 -0.05 0.00 0.07 -0.13 -0.02 0.10 -0.07 15 1 -0.03 0.00 0.06 -0.01 -0.29 0.21 0.18 -0.38 -0.06 16 1 0.10 -0.22 0.36 0.02 -0.29 0.18 -0.15 -0.43 0.06 17 6 -0.03 -0.13 -0.05 0.00 0.07 0.13 0.02 0.10 0.07 18 1 0.10 0.22 0.36 -0.02 -0.29 -0.18 0.15 -0.43 -0.06 19 1 -0.03 0.00 0.06 0.01 -0.29 -0.21 -0.18 -0.38 0.06 20 6 -0.06 0.01 -0.02 0.10 -0.05 0.05 0.00 0.01 0.01 21 6 -0.06 -0.01 -0.02 -0.10 -0.05 -0.05 0.00 0.01 -0.01 22 1 -0.14 -0.17 -0.11 0.14 0.29 0.07 -0.07 -0.09 -0.03 23 1 -0.14 0.17 -0.11 -0.14 0.29 -0.07 0.07 -0.09 0.03 46 47 48 A A A Frequencies -- 1391.4945 1404.2412 1417.5329 Red. masses -- 2.2337 1.5570 1.2135 Frc consts -- 2.5482 1.8090 1.4367 IR Inten -- 5.3001 0.0552 12.6970 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.01 2 6 -0.05 -0.03 -0.03 0.02 0.01 0.00 0.03 0.02 0.01 3 6 -0.05 0.03 -0.03 -0.02 0.01 0.00 0.03 -0.02 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.11 -0.06 -0.10 -0.08 -0.02 -0.03 0.00 0.00 0.01 7 1 0.18 -0.04 0.31 0.08 -0.02 0.06 0.01 0.00 -0.08 8 6 0.03 0.02 0.02 0.07 0.00 0.00 -0.02 0.01 0.00 9 1 -0.06 0.03 0.03 -0.11 0.00 0.01 0.01 -0.03 -0.01 10 6 0.03 -0.02 0.02 -0.07 0.00 0.00 -0.02 -0.01 0.00 11 1 -0.06 -0.03 0.03 0.11 0.00 -0.01 0.01 0.03 -0.01 12 6 -0.11 0.06 -0.10 0.08 -0.02 0.03 0.00 0.00 0.02 13 1 0.18 0.04 0.31 -0.08 -0.02 -0.06 0.01 0.00 -0.08 14 6 0.01 0.12 -0.03 0.02 0.04 0.07 0.00 -0.06 -0.05 15 1 -0.10 -0.19 0.41 0.27 -0.21 -0.29 -0.29 0.28 0.29 16 1 0.11 -0.09 0.24 -0.33 -0.17 -0.33 0.32 0.29 0.23 17 6 0.01 -0.12 -0.03 -0.02 0.04 -0.07 0.00 0.06 -0.05 18 1 0.11 0.09 0.24 0.33 -0.17 0.33 0.32 -0.29 0.23 19 1 -0.10 0.19 0.41 -0.27 -0.21 0.29 -0.29 -0.28 0.28 20 6 0.07 0.01 0.04 -0.05 0.03 -0.03 0.00 0.00 0.00 21 6 0.07 -0.01 0.04 0.05 0.03 0.03 0.00 0.00 0.00 22 1 0.11 0.05 0.04 -0.03 -0.09 -0.02 0.00 -0.01 0.00 23 1 0.11 -0.05 0.04 0.03 -0.09 0.02 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1418.8163 1419.4361 1812.2949 Red. masses -- 2.1957 6.9423 8.4138 Frc consts -- 2.6042 8.2411 16.2817 IR Inten -- 2.2573 136.5481 0.0227 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.26 0.00 -0.12 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.33 0.21 0.15 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.33 -0.21 0.15 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.11 0.06 0.06 -0.08 -0.06 -0.05 0.01 0.05 0.01 7 1 -0.11 0.05 -0.08 0.18 -0.04 0.07 0.19 0.01 0.10 8 6 -0.02 -0.01 -0.01 -0.12 0.05 -0.04 0.01 -0.01 0.00 9 1 0.04 0.05 0.01 -0.14 -0.21 -0.11 0.00 0.01 0.00 10 6 0.02 -0.02 0.01 -0.12 -0.05 -0.04 0.01 0.01 0.00 11 1 -0.04 0.05 -0.01 -0.14 0.21 -0.11 0.00 -0.01 0.00 12 6 -0.11 0.06 -0.06 -0.07 0.06 -0.05 0.01 -0.05 0.01 13 1 0.11 0.05 0.08 0.17 0.04 0.07 0.19 -0.01 0.10 14 6 -0.01 -0.03 0.08 0.01 0.08 0.01 0.00 -0.01 0.01 15 1 0.18 0.12 -0.42 0.11 -0.25 0.04 0.01 0.01 -0.02 16 1 -0.18 0.05 -0.26 -0.12 -0.19 -0.03 0.00 0.01 -0.01 17 6 0.01 -0.03 -0.08 0.01 -0.08 0.01 0.00 0.01 0.01 18 1 0.19 0.04 0.26 -0.13 0.19 -0.04 0.00 -0.01 -0.01 19 1 -0.19 0.11 0.42 0.11 0.25 0.03 0.01 -0.01 -0.02 20 6 0.13 -0.07 0.07 0.05 0.01 0.02 -0.05 0.57 -0.03 21 6 -0.13 -0.07 -0.07 0.06 -0.01 0.02 -0.05 -0.57 -0.03 22 1 0.12 0.28 0.06 0.07 0.01 0.04 0.28 -0.13 0.14 23 1 -0.12 0.28 -0.06 0.07 -0.02 0.04 0.28 0.13 0.14 52 53 54 A A A Frequencies -- 2096.2648 2172.9084 3022.2866 Red. masses -- 13.1952 13.0431 1.0901 Frc consts -- 34.1633 36.2839 5.8664 IR Inten -- 552.8258 100.7052 0.0012 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.30 0.48 -0.14 -0.26 0.53 -0.12 0.00 0.00 0.00 3 6 0.30 0.48 0.14 -0.26 -0.53 -0.12 0.00 0.00 0.00 4 8 0.17 -0.34 0.08 0.16 -0.32 0.07 0.00 0.00 0.00 5 8 -0.17 -0.34 -0.08 0.16 0.32 0.07 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.04 -0.02 0.06 0.00 0.03 0.00 0.00 0.00 9 1 -0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 0.00 0.01 10 6 0.04 -0.04 0.02 0.06 0.00 0.03 0.00 0.00 0.00 11 1 0.01 0.01 -0.04 0.00 0.02 -0.01 0.00 0.00 -0.01 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.44 -0.19 -0.24 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.16 0.25 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.16 -0.25 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.44 -0.19 0.24 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3044.5416 3056.6652 3064.5235 Red. masses -- 1.0968 1.0724 1.0727 Frc consts -- 5.9900 5.9033 5.9354 IR Inten -- 9.4208 9.6477 55.2258 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 8 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.05 9 1 0.00 0.01 -0.02 -0.02 0.25 -0.66 0.02 -0.26 0.66 10 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.02 -0.05 11 1 0.00 -0.01 -0.02 0.02 0.25 0.66 0.02 0.25 0.65 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 14 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.45 0.20 0.25 0.00 0.00 0.00 0.01 0.01 0.01 16 1 0.32 -0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 17 6 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.16 -0.24 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.45 -0.20 0.25 0.00 0.00 0.00 0.01 -0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3085.2690 3086.4537 3102.6266 Red. masses -- 1.0737 1.0745 1.0483 Frc consts -- 6.0218 6.0305 5.9457 IR Inten -- 34.6506 1.3251 5.7725 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 7 1 -0.02 0.69 -0.01 -0.02 0.71 -0.01 0.00 0.08 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 0.00 -0.01 12 6 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.01 0.00 13 1 0.02 0.72 0.01 -0.02 -0.68 -0.01 0.00 -0.08 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 15 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 0.37 0.14 0.17 16 1 0.02 -0.01 -0.01 0.05 -0.02 -0.03 -0.43 0.18 0.28 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.04 18 1 -0.02 -0.01 0.01 0.05 0.02 -0.03 -0.44 -0.19 0.28 19 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.37 -0.14 0.17 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3105.0464 3223.1912 3235.4101 Red. masses -- 1.0514 1.0778 1.0914 Frc consts -- 5.9723 6.5973 6.7311 IR Inten -- 3.4656 45.5300 37.4956 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.39 0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.43 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.42 0.18 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.39 0.15 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.04 0.04 0.02 0.04 0.04 0.02 21 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.04 -0.04 0.02 22 1 0.00 0.00 0.00 0.51 -0.42 0.25 -0.51 0.42 -0.25 23 1 0.00 0.00 0.00 -0.51 -0.42 -0.25 -0.51 -0.42 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1392.337451998.195592676.08515 X 0.99999 0.00000 -0.00423 Y 0.00000 1.00000 0.00000 Z 0.00423 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06221 0.04335 0.03237 Rotational constants (GHZ): 1.29620 0.90319 0.67440 Zero-point vibrational energy 503072.7 (Joules/Mol) 120.23727 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.75 213.86 242.89 281.79 384.49 (Kelvin) 493.99 556.02 582.50 649.00 725.60 842.67 905.63 937.57 939.16 996.01 1055.41 1158.37 1188.88 1228.15 1382.65 1398.03 1429.87 1468.79 1480.44 1491.84 1558.66 1564.06 1613.95 1618.25 1628.54 1652.86 1661.49 1679.42 1685.64 1753.57 1786.33 1807.62 1849.26 1873.97 1876.63 1893.46 1927.52 1949.02 1960.48 2000.37 2002.05 2020.39 2039.51 2041.36 2042.25 2607.48 3016.05 3126.33 4348.39 4380.41 4397.85 4409.16 4439.01 4440.71 4463.98 4467.46 4637.45 4655.03 Zero-point correction= 0.191610 (Hartree/Particle) Thermal correction to Energy= 0.200589 Thermal correction to Enthalpy= 0.201533 Thermal correction to Gibbs Free Energy= 0.157023 Sum of electronic and zero-point Energies= 0.031701 Sum of electronic and thermal Energies= 0.040679 Sum of electronic and thermal Enthalpies= 0.041624 Sum of electronic and thermal Free Energies= -0.002886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.871 36.457 93.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.388 Vibrational 124.094 30.495 21.852 Vibration 1 0.598 1.968 4.133 Vibration 2 0.618 1.904 2.690 Vibration 3 0.625 1.881 2.449 Vibration 4 0.636 1.846 2.172 Vibration 5 0.672 1.733 1.614 Vibration 6 0.722 1.589 1.197 Vibration 7 0.755 1.499 1.014 Vibration 8 0.770 1.460 0.945 Vibration 9 0.810 1.359 0.793 Vibration 10 0.860 1.240 0.647 Vibration 11 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.594891D-72 -72.225562 -166.305503 Total V=0 0.810704D+16 15.908862 36.631509 Vib (Bot) 0.652130D-86 -86.185666 -198.449829 Vib (Bot) 1 0.291599D+01 0.464786 1.070208 Vib (Bot) 2 0.136467D+01 0.135026 0.310910 Vib (Bot) 3 0.119419D+01 0.077074 0.177470 Vib (Bot) 4 0.101969D+01 0.008467 0.019497 Vib (Bot) 5 0.724217D+00 -0.140131 -0.322664 Vib (Bot) 6 0.539672D+00 -0.267870 -0.616794 Vib (Bot) 7 0.465736D+00 -0.331860 -0.764137 Vib (Bot) 8 0.438670D+00 -0.357862 -0.824007 Vib (Bot) 9 0.379836D+00 -0.420404 -0.968016 Vib (Bot) 10 0.324643D+00 -0.488594 -1.125029 Vib (Bot) 11 0.258693D+00 -0.587215 -1.352113 Vib (V=0) 0.888708D+02 1.948759 4.487183 Vib (V=0) 1 0.345854D+01 0.538893 1.240848 Vib (V=0) 2 0.195338D+01 0.290787 0.669561 Vib (V=0) 3 0.179464D+01 0.253978 0.584805 Vib (V=0) 4 0.163568D+01 0.213698 0.492057 Vib (V=0) 5 0.138005D+01 0.139895 0.322121 Vib (V=0) 6 0.123569D+01 0.091911 0.211633 Vib (V=0) 7 0.118331D+01 0.073098 0.168314 Vib (V=0) 8 0.116516D+01 0.066384 0.152854 Vib (V=0) 9 0.112791D+01 0.052276 0.120369 Vib (V=0) 10 0.109615D+01 0.039869 0.091803 Vib (V=0) 11 0.106296D+01 0.026516 0.061056 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.976759D+06 5.989788 13.791996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002081 0.000001843 -0.000004151 2 6 0.000009370 -0.000014126 -0.000002235 3 6 -0.000001344 0.000016131 0.000002840 4 8 -0.000007697 0.000005228 0.000004181 5 8 0.000002814 -0.000007891 -0.000001645 6 6 -0.000024351 -0.000011772 0.000010566 7 1 0.000007663 0.000002260 0.000008032 8 6 0.000011656 -0.000003912 0.000027494 9 1 0.000000032 -0.000001897 -0.000006675 10 6 -0.000008522 0.000015003 0.000005645 11 1 0.000002457 -0.000001348 -0.000006576 12 6 0.000005322 -0.000008782 0.000004221 13 1 -0.000001255 0.000001713 0.000002884 14 6 0.000003986 -0.000007394 -0.000025318 15 1 0.000001299 -0.000002891 -0.000000123 16 1 -0.000001562 -0.000003959 -0.000001793 17 6 -0.000003156 0.000002344 0.000002040 18 1 0.000003138 -0.000001716 -0.000002376 19 1 0.000002560 0.000000371 -0.000005853 20 6 -0.000008204 -0.000000236 -0.000016699 21 6 0.000007458 0.000016606 0.000002623 22 1 0.000001237 0.000001307 -0.000000666 23 1 -0.000000820 0.000003118 0.000003588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027494 RMS 0.000008289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028665 RMS 0.000003889 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00244 0.00530 0.00692 0.01100 0.01458 Eigenvalues --- 0.01500 0.02008 0.02525 0.02532 0.02891 Eigenvalues --- 0.03143 0.03669 0.03762 0.03903 0.04056 Eigenvalues --- 0.04177 0.04290 0.04446 0.04686 0.04782 Eigenvalues --- 0.05091 0.05432 0.06865 0.07222 0.07348 Eigenvalues --- 0.07956 0.08335 0.08605 0.09090 0.10255 Eigenvalues --- 0.10473 0.10828 0.11612 0.14191 0.16822 Eigenvalues --- 0.17293 0.19691 0.21974 0.27937 0.29768 Eigenvalues --- 0.29988 0.31493 0.31728 0.32137 0.32298 Eigenvalues --- 0.32395 0.33305 0.33684 0.35093 0.35806 Eigenvalues --- 0.36030 0.36476 0.37453 0.37507 0.39254 Eigenvalues --- 0.40586 0.42229 0.42616 0.52017 0.58077 Eigenvalues --- 0.70475 1.18750 1.19675 Angle between quadratic step and forces= 66.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 0.00000 0.00000 -0.00002 -0.00002 2.64272 R2 2.64272 0.00000 0.00000 0.00001 0.00001 2.64272 R3 2.30524 0.00001 0.00000 0.00001 0.00001 2.30525 R4 2.85526 0.00000 0.00000 0.00000 0.00000 2.85527 R5 2.30524 0.00001 0.00000 0.00001 0.00001 2.30525 R6 2.85529 -0.00001 0.00000 -0.00002 -0.00002 2.85527 R7 2.11296 0.00001 0.00000 0.00002 0.00002 2.11298 R8 2.90287 -0.00001 0.00000 -0.00006 -0.00006 2.90282 R9 2.90100 -0.00003 0.00000 -0.00007 -0.00007 2.90093 R10 2.84282 0.00002 0.00000 0.00004 0.00004 2.84286 R11 2.11832 0.00001 0.00000 0.00003 0.00003 2.11834 R12 2.92772 0.00001 0.00000 0.00004 0.00004 2.92776 R13 2.11833 0.00000 0.00000 0.00001 0.00001 2.11834 R14 2.90285 -0.00001 0.00000 -0.00003 -0.00003 2.90282 R15 2.11297 0.00000 0.00000 0.00001 0.00001 2.11298 R16 2.90093 -0.00001 0.00000 0.00000 0.00000 2.90093 R17 2.84285 0.00000 0.00000 0.00001 0.00001 2.84286 R18 2.11774 0.00000 0.00000 0.00001 0.00001 2.11776 R19 2.11494 0.00000 0.00000 -0.00001 -0.00001 2.11493 R20 2.88260 0.00000 0.00000 0.00000 0.00000 2.88260 R21 2.11493 0.00000 0.00000 -0.00001 -0.00001 2.11493 R22 2.11777 -0.00001 0.00000 -0.00002 -0.00002 2.11776 R23 2.53992 0.00000 0.00000 0.00001 0.00001 2.53992 R24 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 R25 2.06572 0.00000 0.00000 0.00000 0.00000 2.06572 A1 1.91352 0.00000 0.00000 0.00000 0.00000 1.91352 A2 2.01934 0.00000 0.00000 0.00002 0.00002 2.01936 A3 1.93841 0.00000 0.00000 0.00001 0.00001 1.93841 A4 2.32529 0.00000 0.00000 -0.00003 -0.00003 2.32526 A5 2.01937 0.00000 0.00000 -0.00001 -0.00001 2.01936 A6 1.93841 0.00000 0.00000 0.00000 0.00000 1.93841 A7 2.32526 0.00000 0.00000 0.00001 0.00001 2.32526 A8 1.92594 0.00000 0.00000 0.00007 0.00007 1.92602 A9 1.93543 0.00000 0.00000 -0.00008 -0.00008 1.93535 A10 1.96595 0.00000 0.00000 -0.00003 -0.00003 1.96592 A11 1.89652 0.00000 0.00000 -0.00005 -0.00005 1.89647 A12 1.86123 0.00001 0.00000 0.00007 0.00007 1.86130 A13 1.87574 0.00000 0.00000 0.00001 0.00001 1.87575 A14 1.97546 0.00000 0.00000 0.00007 0.00007 1.97553 A15 1.90059 0.00000 0.00000 -0.00003 -0.00003 1.90056 A16 1.81707 0.00000 0.00000 0.00000 0.00000 1.81707 A17 1.91462 0.00000 0.00000 0.00001 0.00001 1.91463 A18 1.91255 0.00000 0.00000 -0.00001 -0.00001 1.91254 A19 1.94223 0.00000 0.00000 -0.00004 -0.00004 1.94219 A20 1.81709 0.00000 0.00000 -0.00001 -0.00001 1.81707 A21 1.90052 0.00000 0.00000 0.00003 0.00003 1.90056 A22 1.97551 0.00000 0.00000 0.00002 0.00002 1.97553 A23 1.94224 0.00000 0.00000 -0.00006 -0.00006 1.94219 A24 1.91254 0.00000 0.00000 -0.00001 -0.00001 1.91254 A25 1.91461 0.00000 0.00000 0.00002 0.00002 1.91463 A26 1.92600 0.00000 0.00000 0.00002 0.00002 1.92602 A27 1.89645 -0.00001 0.00000 0.00002 0.00002 1.89647 A28 1.86130 0.00001 0.00000 0.00000 0.00000 1.86130 A29 1.93539 0.00000 0.00000 -0.00003 -0.00003 1.93535 A30 1.96592 0.00000 0.00000 0.00000 0.00000 1.96592 A31 1.87575 0.00000 0.00000 0.00000 0.00000 1.87575 A32 1.90797 0.00000 0.00000 0.00000 0.00000 1.90797 A33 1.90335 0.00000 0.00000 0.00001 0.00001 1.90336 A34 1.92105 0.00001 0.00000 -0.00001 -0.00001 1.92104 A35 1.87802 0.00000 0.00000 -0.00002 -0.00002 1.87800 A36 1.92708 0.00000 0.00000 0.00001 0.00001 1.92709 A37 1.92569 0.00000 0.00000 0.00001 0.00001 1.92569 A38 1.92104 0.00000 0.00000 0.00000 0.00000 1.92104 A39 1.90336 0.00000 0.00000 0.00000 0.00000 1.90336 A40 1.90799 0.00000 0.00000 -0.00002 -0.00002 1.90797 A41 1.92572 0.00000 0.00000 -0.00002 -0.00002 1.92569 A42 1.92709 0.00000 0.00000 0.00000 0.00000 1.92709 A43 1.87795 0.00000 0.00000 0.00005 0.00005 1.87800 A44 1.99372 0.00000 0.00000 -0.00003 -0.00003 1.99370 A45 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 A46 2.20090 0.00000 0.00000 0.00003 0.00003 2.20093 A47 1.99369 0.00000 0.00000 0.00000 0.00000 1.99370 A48 2.08850 0.00000 0.00000 -0.00001 -0.00001 2.08849 A49 2.20092 0.00000 0.00000 0.00001 0.00001 2.20093 D1 -3.13494 0.00000 0.00000 0.00014 0.00014 -3.13480 D2 0.02260 0.00000 0.00000 0.00007 0.00007 0.02266 D3 3.13475 0.00000 0.00000 0.00005 0.00005 3.13480 D4 -0.02260 0.00000 0.00000 -0.00007 -0.00007 -0.02266 D5 -0.01342 0.00000 0.00000 -0.00004 -0.00004 -0.01346 D6 2.05985 0.00000 0.00000 -0.00010 -0.00010 2.05976 D7 -2.08900 0.00000 0.00000 -0.00003 -0.00003 -2.08903 D8 -3.13530 0.00000 0.00000 -0.00013 -0.00013 -3.13543 D9 -1.06202 0.00000 0.00000 -0.00018 -0.00018 -1.06221 D10 1.07231 0.00000 0.00000 -0.00012 -0.00012 1.07219 D11 2.08897 0.00000 0.00000 0.00006 0.00006 2.08903 D12 -2.05985 0.00000 0.00000 0.00010 0.00010 -2.05976 D13 0.01342 0.00000 0.00000 0.00004 0.00004 0.01346 D14 -1.07211 0.00000 0.00000 -0.00008 -0.00008 -1.07219 D15 1.06225 0.00000 0.00000 -0.00004 -0.00004 1.06221 D16 3.13553 0.00000 0.00000 -0.00010 -0.00010 3.13543 D17 1.14786 0.00000 0.00000 -0.00001 -0.00001 1.14784 D18 -0.97866 0.00000 0.00000 -0.00003 -0.00003 -0.97869 D19 -3.11578 0.00000 0.00000 0.00002 0.00002 -3.11576 D20 -0.97767 0.00000 0.00000 0.00007 0.00007 -0.97760 D21 -3.10418 0.00000 0.00000 0.00005 0.00005 -3.10413 D22 1.04188 0.00000 0.00000 0.00010 0.00010 1.04198 D23 -2.99485 0.00000 0.00000 0.00005 0.00005 -2.99480 D24 1.16183 0.00000 0.00000 0.00003 0.00003 1.16185 D25 -0.97530 0.00000 0.00000 0.00008 0.00008 -0.97522 D26 -1.04738 0.00000 0.00000 -0.00014 -0.00014 -1.04752 D27 1.00154 0.00000 0.00000 -0.00016 -0.00016 1.00138 D28 3.11633 0.00000 0.00000 -0.00014 -0.00014 3.11619 D29 1.07235 0.00000 0.00000 -0.00013 -0.00013 1.07222 D30 3.12126 0.00000 0.00000 -0.00015 -0.00015 3.12111 D31 -1.04713 0.00000 0.00000 -0.00013 -0.00013 -1.04726 D32 3.08011 0.00000 0.00000 -0.00006 -0.00006 3.08005 D33 -1.15416 0.00000 0.00000 -0.00009 -0.00009 -1.15424 D34 0.96064 0.00000 0.00000 -0.00007 -0.00007 0.96057 D35 3.14142 0.00000 0.00000 0.00002 0.00002 3.14145 D36 -0.01212 0.00000 0.00000 0.00005 0.00005 -0.01207 D37 1.02624 0.00000 0.00000 -0.00010 -0.00010 1.02614 D38 -2.12730 0.00000 0.00000 -0.00007 -0.00007 -2.12738 D39 -1.00485 0.00000 0.00000 -0.00008 -0.00008 -1.00494 D40 2.12479 0.00000 0.00000 -0.00006 -0.00006 2.12473 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -2.04454 0.00000 0.00000 -0.00001 -0.00001 -2.04454 D43 2.11806 0.00000 0.00000 0.00001 0.00001 2.11806 D44 -2.11799 0.00000 0.00000 -0.00007 -0.00007 -2.11806 D45 2.12065 0.00000 0.00000 -0.00008 -0.00008 2.12058 D46 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D47 2.04460 0.00000 0.00000 -0.00005 -0.00005 2.04454 D48 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D49 -2.12053 0.00000 0.00000 -0.00004 -0.00004 -2.12058 D50 -1.14792 0.00000 0.00000 0.00007 0.00007 -1.14784 D51 0.97755 0.00000 0.00000 0.00005 0.00005 0.97760 D52 2.99474 0.00000 0.00000 0.00006 0.00006 2.99480 D53 3.11567 0.00000 0.00000 0.00009 0.00009 3.11576 D54 -1.04205 0.00000 0.00000 0.00007 0.00007 -1.04198 D55 0.97515 0.00000 0.00000 0.00007 0.00007 0.97522 D56 0.97854 0.00000 0.00000 0.00015 0.00015 0.97869 D57 3.10401 0.00000 0.00000 0.00013 0.00013 3.10413 D58 -1.16198 0.00000 0.00000 0.00013 0.00013 -1.16185 D59 1.04735 0.00000 0.00000 -0.00009 -0.00009 1.04726 D60 -3.12099 0.00000 0.00000 -0.00012 -0.00012 -3.12111 D61 -1.07215 0.00000 0.00000 -0.00007 -0.00007 -1.07222 D62 -3.11611 0.00000 0.00000 -0.00008 -0.00008 -3.11619 D63 -1.00127 0.00000 0.00000 -0.00011 -0.00011 -1.00138 D64 1.04758 0.00000 0.00000 -0.00006 -0.00006 1.04752 D65 -0.96047 0.00000 0.00000 -0.00010 -0.00010 -0.96057 D66 1.15437 0.00000 0.00000 -0.00013 -0.00013 1.15424 D67 -3.07997 0.00000 0.00000 -0.00008 -0.00008 -3.08005 D68 -1.02605 0.00000 0.00000 -0.00009 -0.00009 -1.02614 D69 2.12730 0.00000 0.00000 0.00008 0.00008 2.12738 D70 -3.14134 0.00000 0.00000 -0.00011 -0.00011 -3.14145 D71 0.01201 0.00000 0.00000 0.00006 0.00006 0.01207 D72 1.00500 -0.00001 0.00000 -0.00007 -0.00007 1.00494 D73 -2.12483 0.00000 0.00000 0.00010 0.00010 -2.12473 D74 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D75 -2.10153 0.00000 0.00000 0.00013 0.00013 -2.10139 D76 2.10794 0.00000 0.00000 0.00009 0.00009 2.10803 D77 -2.10815 0.00000 0.00000 0.00012 0.00012 -2.10803 D78 2.07362 0.00000 0.00000 0.00014 0.00014 2.07376 D79 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D80 2.10125 0.00000 0.00000 0.00014 0.00014 2.10139 D81 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D82 -2.07387 0.00000 0.00000 0.00011 0.00011 -2.07376 D83 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D84 -3.12886 0.00000 0.00000 0.00009 0.00009 -3.12877 D85 3.12883 0.00000 0.00000 -0.00006 -0.00006 3.12877 D86 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.727949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3985 -DE/DX = 0.0 ! ! R3 R(2,4) 1.2199 -DE/DX = 0.0 ! ! R4 R(2,10) 1.5109 -DE/DX = 0.0 ! ! R5 R(3,5) 1.2199 -DE/DX = 0.0 ! ! R6 R(3,8) 1.511 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1181 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5361 -DE/DX = 0.0 ! ! R9 R(6,14) 1.5351 -DE/DX = 0.0 ! ! R10 R(6,21) 1.5044 -DE/DX = 0.0 ! ! R11 R(8,9) 1.121 -DE/DX = 0.0 ! ! R12 R(8,10) 1.5493 -DE/DX = 0.0 ! ! R13 R(10,11) 1.121 -DE/DX = 0.0 ! ! R14 R(10,12) 1.5361 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1181 -DE/DX = 0.0 ! ! R16 R(12,17) 1.5351 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5044 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1207 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1192 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5254 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1207 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3441 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0931 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0931 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6366 -DE/DX = 0.0 ! ! A2 A(1,2,4) 115.6996 -DE/DX = 0.0 ! ! A3 A(1,2,10) 111.0625 -DE/DX = 0.0 ! ! A4 A(4,2,10) 133.2294 -DE/DX = 0.0 ! ! A5 A(1,3,5) 115.7016 -DE/DX = 0.0 ! ! A6 A(1,3,8) 111.0628 -DE/DX = 0.0 ! ! A7 A(5,3,8) 133.2275 -DE/DX = 0.0 ! ! A8 A(7,6,8) 110.3484 -DE/DX = 0.0 ! ! A9 A(7,6,14) 110.8918 -DE/DX = 0.0 ! ! A10 A(7,6,21) 112.6407 -DE/DX = 0.0 ! ! A11 A(8,6,14) 108.6625 -DE/DX = 0.0 ! ! A12 A(8,6,21) 106.6407 -DE/DX = 0.0 ! ! A13 A(14,6,21) 107.4721 -DE/DX = 0.0 ! ! A14 A(3,8,6) 113.1856 -DE/DX = 0.0 ! ! A15 A(3,8,9) 108.8955 -DE/DX = 0.0 ! ! A16 A(3,8,10) 104.1105 -DE/DX = 0.0 ! ! A17 A(6,8,9) 109.6999 -DE/DX = 0.0 ! ! A18 A(6,8,10) 109.5808 -DE/DX = 0.0 ! ! A19 A(9,8,10) 111.2814 -DE/DX = 0.0 ! ! A20 A(2,10,8) 104.1114 -DE/DX = 0.0 ! ! A21 A(2,10,11) 108.892 -DE/DX = 0.0 ! ! A22 A(2,10,12) 113.1885 -DE/DX = 0.0 ! ! A23 A(8,10,11) 111.2824 -DE/DX = 0.0 ! ! A24 A(8,10,12) 109.5805 -DE/DX = 0.0 ! ! A25 A(11,10,12) 109.6991 -DE/DX = 0.0 ! ! A26 A(10,12,13) 110.3516 -DE/DX = 0.0 ! ! A27 A(10,12,17) 108.6587 -DE/DX = 0.0 ! ! A28 A(10,12,20) 106.6449 -DE/DX = 0.0 ! ! A29 A(13,12,17) 110.8895 -DE/DX = 0.0 ! ! A30 A(13,12,20) 112.639 -DE/DX = 0.0 ! ! A31 A(17,12,20) 107.4727 -DE/DX = 0.0 ! ! A32 A(6,14,15) 109.3186 -DE/DX = 0.0 ! ! A33 A(6,14,16) 109.0538 -DE/DX = 0.0 ! ! A34 A(6,14,17) 110.0679 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.6026 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.4138 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.3336 -DE/DX = 0.0 ! ! A38 A(12,17,14) 110.0674 -DE/DX = 0.0 ! ! A39 A(12,17,18) 109.0546 -DE/DX = 0.0 ! ! A40 A(12,17,19) 109.3198 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.3355 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.4144 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.5985 -DE/DX = 0.0 ! ! A44 A(12,20,21) 114.2319 -DE/DX = 0.0 ! ! A45 A(12,20,23) 119.6622 -DE/DX = 0.0 ! ! A46 A(21,20,23) 126.102 -DE/DX = 0.0 ! ! A47 A(6,21,20) 114.2301 -DE/DX = 0.0 ! ! A48 A(6,21,22) 119.6622 -DE/DX = 0.0 ! ! A49 A(20,21,22) 126.1036 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.6187 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) 1.2947 -DE/DX = 0.0 ! ! D3 D(2,1,3,5) 179.6081 -DE/DX = 0.0 ! ! D4 D(2,1,3,8) -1.2947 -DE/DX = 0.0 ! ! D5 D(1,2,10,8) -0.7692 -DE/DX = 0.0 ! ! D6 D(1,2,10,11) 118.0208 -DE/DX = 0.0 ! ! D7 D(1,2,10,12) -119.691 -DE/DX = 0.0 ! ! D8 D(4,2,10,8) -179.6395 -DE/DX = 0.0 ! ! D9 D(4,2,10,11) -60.8495 -DE/DX = 0.0 ! ! D10 D(4,2,10,12) 61.4386 -DE/DX = 0.0 ! ! D11 D(1,3,8,6) 119.6893 -DE/DX = 0.0 ! ! D12 D(1,3,8,9) -118.0209 -DE/DX = 0.0 ! ! D13 D(1,3,8,10) 0.7691 -DE/DX = 0.0 ! ! D14 D(5,3,8,6) -61.4272 -DE/DX = 0.0 ! ! D15 D(5,3,8,9) 60.8626 -DE/DX = 0.0 ! ! D16 D(5,3,8,10) 179.6526 -DE/DX = 0.0 ! ! D17 D(7,6,8,3) 65.7672 -DE/DX = 0.0 ! ! D18 D(7,6,8,9) -56.0729 -DE/DX = 0.0 ! ! D19 D(7,6,8,10) -178.5211 -DE/DX = 0.0 ! ! D20 D(14,6,8,3) -56.0162 -DE/DX = 0.0 ! ! D21 D(14,6,8,9) -177.8564 -DE/DX = 0.0 ! ! D22 D(14,6,8,10) 59.6954 -DE/DX = 0.0 ! ! D23 D(21,6,8,3) -171.5921 -DE/DX = 0.0 ! ! D24 D(21,6,8,9) 66.5677 -DE/DX = 0.0 ! ! D25 D(21,6,8,10) -55.8805 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -60.0102 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 57.3838 -DE/DX = 0.0 ! ! D28 D(7,6,14,17) 178.5526 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 61.4411 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 178.8351 -DE/DX = 0.0 ! ! D31 D(8,6,14,17) -59.9961 -DE/DX = 0.0 ! ! D32 D(21,6,14,15) 176.4776 -DE/DX = 0.0 ! ! D33 D(21,6,14,16) -66.1284 -DE/DX = 0.0 ! ! D34 D(21,6,14,17) 55.0404 -DE/DX = 0.0 ! ! D35 D(7,6,21,20) 179.9903 -DE/DX = 0.0 ! ! D36 D(7,6,21,22) -0.6944 -DE/DX = 0.0 ! ! D37 D(8,6,21,20) 58.7992 -DE/DX = 0.0 ! ! D38 D(8,6,21,22) -121.8855 -DE/DX = 0.0 ! ! D39 D(14,6,21,20) -57.5738 -DE/DX = 0.0 ! ! D40 D(14,6,21,22) 121.7414 -DE/DX = 0.0 ! ! D41 D(3,8,10,2) 0.0 -DE/DX = 0.0 ! ! D42 D(3,8,10,11) -117.1434 -DE/DX = 0.0 ! ! D43 D(3,8,10,12) 121.3558 -DE/DX = 0.0 ! ! D44 D(6,8,10,2) -121.352 -DE/DX = 0.0 ! ! D45 D(6,8,10,11) 121.5045 -DE/DX = 0.0 ! ! D46 D(6,8,10,12) 0.0038 -DE/DX = 0.0 ! ! D47 D(9,8,10,2) 117.1467 -DE/DX = 0.0 ! ! D48 D(9,8,10,11) 0.0032 -DE/DX = 0.0 ! ! D49 D(9,8,10,12) -121.4976 -DE/DX = 0.0 ! ! D50 D(2,10,12,13) -65.7708 -DE/DX = 0.0 ! ! D51 D(2,10,12,17) 56.0093 -DE/DX = 0.0 ! ! D52 D(2,10,12,20) 171.5862 -DE/DX = 0.0 ! ! D53 D(8,10,12,13) 178.5149 -DE/DX = 0.0 ! ! D54 D(8,10,12,17) -59.7049 -DE/DX = 0.0 ! ! D55 D(8,10,12,20) 55.8719 -DE/DX = 0.0 ! ! D56 D(11,10,12,13) 56.0663 -DE/DX = 0.0 ! ! D57 D(11,10,12,17) 177.8464 -DE/DX = 0.0 ! ! D58 D(11,10,12,20) -66.5767 -DE/DX = 0.0 ! ! D59 D(10,12,17,14) 60.0088 -DE/DX = 0.0 ! ! D60 D(10,12,17,18) -178.8198 -DE/DX = 0.0 ! ! D61 D(10,12,17,19) -61.4295 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) -178.5399 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -57.3685 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 60.0217 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) -55.0308 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 66.1406 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -176.4692 -DE/DX = 0.0 ! ! D68 D(10,12,20,21) -58.7885 -DE/DX = 0.0 ! ! D69 D(10,12,20,23) 121.8851 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) -179.9853 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) 0.6883 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) 57.5824 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) -121.744 -DE/DX = 0.0 ! ! D74 D(6,14,17,12) -0.007 -DE/DX = 0.0 ! ! D75 D(6,14,17,18) -120.4087 -DE/DX = 0.0 ! ! D76 D(6,14,17,19) 120.776 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) -120.7884 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 118.8099 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -0.0054 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) 120.3929 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) -0.0089 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -118.8242 -DE/DX = 0.0 ! ! D83 D(12,20,21,6) -0.0067 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) -179.2702 -DE/DX = 0.0 ! ! D85 D(23,20,21,6) 179.2688 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) 0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RAM1|ZDO|C10H10O3|AWP13|01-Dec-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Op t_exo_product||0,1|O,3.9931529126,-1.7318516066,1.1601628588|C,3.23102 99549,-0.6464970381,0.7164137095|C,5.2802524985,-1.6549792457,0.618712 1916|O,2.0845499333,-0.6005630861,1.1306385032|O,6.0444661556,-2.54917 644,0.9419772002|C,6.4996493453,0.5335326819,0.1784672539|H,7.51108990 01,0.0617763211,0.1103155438|C,5.4177274087,-0.4529227689,-0.286355640 9|H,5.648702817,-0.8051876762,-1.3251631965|C,4.0289242358,0.230535698 9,-0.2201333864|H,3.5304355341,0.2371914134,-1.2241475618|C,4.18788688 85,1.6712230014,0.2886065343|H,3.1955168757,2.1856973984,0.3159216271| C,6.1899143448,0.9586221975,1.6206969137|H,6.214157794,0.057283528,2.2 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 15:33:32 2015.