Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4692. 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 10-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\end ots.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.35402 0.76345 -0.57746 C 1.25165 1.36743 0.21804 C 1.25174 -1.36778 0.21669 C 2.35426 -0.7628 -0.57775 H 2.41638 1.15397 -1.62465 H 3.24191 1.15145 -0.01719 H 2.41749 -1.15288 -1.62498 H 3.24209 -1.15058 -0.01702 C -0.28054 0.69667 -0.87853 H -0.0262 1.18264 -1.79286 C -0.28069 -0.69607 -0.87898 H -0.02725 -1.18135 -1.79379 H 1.06462 -2.40738 0.12736 H 1.06454 2.4071 0.12996 C 0.99316 -0.67276 1.45742 H 0.94657 -1.3167 2.34024 C 0.99395 0.67125 1.458 H 0.94729 1.31427 2.34153 C -1.45357 -1.1423 -0.18268 C -1.45361 1.14246 -0.18263 O -2.20482 0.00005 0.10797 O -2.00188 2.20911 0.03974 O -2.002 -2.20889 0.03962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5262 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1194 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1193 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.0 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.06 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.4452 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.0 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0601 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.4455 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1193 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1194 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0662 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3927 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4349 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0661 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4351 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0937 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.344 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0937 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.3978 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2198 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.3978 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.969 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 113.5725 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 100.3361 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.4076 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2808 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.6469 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 97.9521 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 118.9857 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 113.2894 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.5201 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 99.9188 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 120.8162 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 97.9745 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 118.9913 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 113.2945 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.5089 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 99.8857 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 120.8173 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.9847 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.4071 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.271 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 113.5656 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 100.3372 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.646 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 97.7335 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.6113 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 104.8445 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 117.099 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 117.9875 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 108.1037 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.6092 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 97.7623 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 104.831 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 117.093 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 108.1112 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 117.9739 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 114.6691 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.7568 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.0472 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.7811 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 114.6758 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.0312 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 106.6196 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 136.6999 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.7907 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 106.6344 calculate D2E/DX2 analytically ! ! A47 A(9,20,22) 136.6808 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 115.7999 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 109.6247 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -64.3625 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -168.7455 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 40.0843 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 63.2504 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -41.1326 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 167.6972 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 177.8189 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 73.436 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -77.7342 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0376 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 129.2655 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -111.9055 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -129.187 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0409 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.8698 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 111.9765 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.7956 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0333 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -61.4576 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.9817 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) 176.8115 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 59.5856 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.9751 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -62.1453 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) -176.906 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -54.4667 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 61.363 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -42.2222 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 130.0666 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 60.9673 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -126.7438 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 167.194 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -20.5172 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 64.3078 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -63.3123 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -177.8776 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 168.6927 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 41.0726 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -73.4927 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -40.1142 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -167.7342 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 77.7004 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.9371 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 61.5093 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) -176.7675 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.0109 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -59.5426 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 62.1805 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 54.5145 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) 176.961 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -61.3159 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -130.0498 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 42.1292 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 126.75 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -61.071 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 20.5588 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -167.2622 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.018 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -110.0965 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 113.7111 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 110.0289 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.0495 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -136.2419 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -113.7602 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 136.1613 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) -0.031 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,21) -122.5631 calculate D2E/DX2 analytically ! ! D68 D(2,9,20,22) 69.2199 calculate D2E/DX2 analytically ! ! D69 D(10,9,20,21) 130.0694 calculate D2E/DX2 analytically ! ! D70 D(10,9,20,22) -38.1476 calculate D2E/DX2 analytically ! ! D71 D(11,9,20,21) -5.6937 calculate D2E/DX2 analytically ! ! D72 D(11,9,20,22) -173.9107 calculate D2E/DX2 analytically ! ! D73 D(3,11,19,21) 122.6073 calculate D2E/DX2 analytically ! ! D74 D(3,11,19,23) -69.211 calculate D2E/DX2 analytically ! ! D75 D(9,11,19,21) 5.7436 calculate D2E/DX2 analytically ! ! D76 D(9,11,19,23) 173.9253 calculate D2E/DX2 analytically ! ! D77 D(12,11,19,21) -130.0048 calculate D2E/DX2 analytically ! ! D78 D(12,11,19,23) 38.1769 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) 0.0732 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) -171.2552 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) 171.2757 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) -0.0528 calculate D2E/DX2 analytically ! ! D83 D(11,19,21,20) -9.4683 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 179.5066 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) 9.451 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -179.5011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354022 0.763445 -0.577463 2 6 0 1.251651 1.367432 0.218040 3 6 0 1.251736 -1.367783 0.216685 4 6 0 2.354265 -0.762796 -0.577747 5 1 0 2.416376 1.153972 -1.624650 6 1 0 3.241912 1.151450 -0.017194 7 1 0 2.417488 -1.152884 -1.624981 8 1 0 3.242089 -1.150583 -0.017019 9 6 0 -0.280545 0.696670 -0.878526 10 1 0 -0.026205 1.182643 -1.792859 11 6 0 -0.280687 -0.696065 -0.878977 12 1 0 -0.027252 -1.181346 -1.793793 13 1 0 1.064622 -2.407378 0.127356 14 1 0 1.064544 2.407102 0.129961 15 6 0 0.993161 -0.672759 1.457423 16 1 0 0.946571 -1.316704 2.340242 17 6 0 0.993951 0.671247 1.457996 18 1 0 0.947294 1.314269 2.341528 19 6 0 -1.453572 -1.142300 -0.182676 20 6 0 -1.453610 1.142457 -0.182633 21 8 0 -2.204824 0.000051 0.107973 22 8 0 -2.001884 2.209114 0.039741 23 8 0 -2.001999 -2.208893 0.039620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487564 0.000000 3 C 2.527417 2.735215 0.000000 4 C 1.526242 2.527233 1.487515 0.000000 5 H 1.119375 2.190355 3.332589 2.184918 0.000000 6 H 1.119285 2.015719 3.219012 2.183226 1.807051 7 H 2.184866 3.332851 2.190181 1.119315 2.306856 8 H 2.183178 3.218306 2.015763 1.119386 2.928695 9 C 2.652553 2.000000 2.794519 3.027001 2.835349 10 H 2.705253 2.389723 3.489423 3.305733 2.448534 11 C 3.027007 2.794553 2.000000 2.652954 3.354522 12 H 3.306378 3.489890 2.390103 2.706580 3.384322 13 H 3.494774 3.780528 1.060071 2.205674 4.192848 14 H 2.205631 1.060038 3.780518 3.494637 2.544886 15 C 2.838201 2.401097 1.445459 2.450026 3.855082 16 H 3.849797 3.435316 2.145980 3.286803 4.897441 17 C 2.449772 1.445189 2.401031 2.837460 3.429142 18 H 3.286761 2.145847 3.435264 3.849147 4.232548 19 C 4.276153 3.711813 2.743906 3.847041 4.725320 20 C 3.846765 2.744010 3.712096 4.276216 4.129932 21 O 4.672865 3.718745 3.718951 4.673055 5.068432 22 O 4.630855 3.365369 4.838547 5.309386 4.837824 23 O 5.309473 4.838199 3.365354 4.631347 5.796611 6 7 8 9 10 6 H 0.000000 7 H 2.928244 0.000000 8 H 2.302033 1.807074 0.000000 9 C 3.654644 3.355209 4.069827 0.000000 10 H 3.719483 3.384450 4.390820 1.066238 0.000000 11 C 4.069974 2.836433 3.655067 1.392736 2.104635 12 H 4.391546 2.450726 3.721084 2.104475 2.363989 13 H 4.174536 2.544540 2.518282 3.529361 4.214900 14 H 2.517786 4.193302 4.173779 2.398309 2.527107 15 C 3.249479 3.429350 2.731295 2.992377 3.878912 16 H 4.113135 4.232426 3.294492 3.989982 4.927023 17 C 2.731319 3.854693 3.247900 2.661638 3.445331 18 H 3.294745 4.897091 4.111486 3.501109 4.249492 19 C 5.228407 4.131036 4.698589 2.289544 3.167875 20 C 4.698445 4.725924 5.228294 1.434948 2.152192 21 O 5.568512 5.069335 5.568523 2.271852 3.123791 22 O 5.349700 5.796997 6.228165 2.468544 2.883639 23 O 6.228462 4.839206 5.350111 3.499814 4.331774 11 12 13 14 15 11 C 0.000000 12 H 1.066121 0.000000 13 H 2.398156 2.527085 0.000000 14 H 3.529483 4.215425 4.814481 0.000000 15 C 2.661203 3.445332 2.187028 3.354518 0.000000 16 H 3.500675 4.249341 2.469894 4.331973 1.093712 17 C 2.992606 3.879315 3.354629 2.186744 1.344006 18 H 3.990117 4.927343 4.332087 2.469627 2.175321 19 C 1.435137 2.152118 2.835108 4.363131 2.982766 20 C 2.289281 3.167080 4.363361 2.835162 3.459983 21 O 2.271773 3.123177 4.060218 4.059945 3.535647 22 O 3.499518 4.330847 5.542845 3.074138 4.391504 23 O 2.468883 2.883901 3.074290 5.542496 3.652514 16 17 18 19 20 16 H 0.000000 17 C 2.175443 0.000000 18 H 2.630973 1.093747 0.000000 19 C 3.486577 3.459931 4.262686 0.000000 20 C 4.263008 2.984000 3.487872 2.284757 0.000000 21 O 4.080216 3.536274 4.080660 1.397792 1.397807 22 O 5.139755 3.653972 3.846638 3.403247 1.219758 23 O 3.844858 4.391209 5.139045 1.219758 3.403186 21 22 23 21 O 0.000000 22 O 2.219414 0.000000 23 O 2.219289 4.418007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341614 0.763499 -0.625813 2 6 0 1.255846 1.367457 0.192227 3 6 0 1.255962 -1.367757 0.190852 4 6 0 2.341884 -0.762742 -0.626113 5 1 0 2.382381 1.154035 -1.674059 6 1 0 3.240846 1.151520 -0.083945 7 1 0 2.383535 -1.152821 -1.674430 8 1 0 3.241076 -1.150513 -0.083790 9 6 0 -0.298592 0.696670 -0.872557 10 1 0 -0.063146 1.182655 -1.791931 11 6 0 -0.298714 -0.696066 -0.873015 12 1 0 -0.064162 -1.181334 -1.792860 13 1 0 1.067070 -2.407356 0.105387 14 1 0 1.066944 2.407124 0.108028 15 6 0 1.022978 -0.672747 1.436656 16 1 0 0.994593 -1.316699 2.320243 17 6 0 1.023752 0.671259 1.437222 18 1 0 0.995286 1.314273 2.321532 19 6 0 -1.457001 -1.142330 -0.152710 20 6 0 -1.457088 1.142427 -0.152650 21 8 0 -2.202133 0.000003 0.153355 22 8 0 -2.000688 2.209071 0.080975 23 8 0 -2.000712 -2.208937 0.080825 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2816328 0.8548317 0.6470285 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 470.3097349825 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) = -0.352092768369E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9993 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 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= 69 RMS=1.30D-02 Max=9.84D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.61D-03 Max=2.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.29D-04 Max=4.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.16D-04 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.44D-05 Max=3.32D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.76D-06 Max=8.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.00D-06 Max=1.36D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.94D-07 Max=2.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.86D-08 Max=2.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.32D-09 Max=3.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.58144 -1.47402 -1.44174 -1.36733 -1.24406 Alpha occ. eigenvalues -- -1.19558 -1.19306 -0.98961 -0.88842 -0.88216 Alpha occ. eigenvalues -- -0.83424 -0.81314 -0.68678 -0.66570 -0.66431 Alpha occ. eigenvalues -- -0.65092 -0.62793 -0.59857 -0.58707 -0.57041 Alpha occ. eigenvalues -- -0.55309 -0.54102 -0.53723 -0.53443 -0.53382 Alpha occ. eigenvalues -- -0.49110 -0.47550 -0.45766 -0.45081 -0.44541 Alpha occ. eigenvalues -- -0.42624 -0.42047 -0.38084 -0.35952 Alpha virt. eigenvalues -- -0.01777 -0.00988 0.02092 0.05931 0.06776 Alpha virt. eigenvalues -- 0.08197 0.10663 0.11063 0.11436 0.11450 Alpha virt. eigenvalues -- 0.11789 0.12474 0.12498 0.13715 0.14211 Alpha virt. eigenvalues -- 0.14597 0.14662 0.15206 0.15223 0.15512 Alpha virt. eigenvalues -- 0.15771 0.16058 0.16610 0.17606 0.18981 Alpha virt. eigenvalues -- 0.20346 0.23370 0.23776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147728 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.039435 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.039461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.147742 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897692 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908912 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908911 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.225080 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848963 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.225052 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848986 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859365 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859379 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.152583 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849960 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.152639 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850013 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 3.666749 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.666738 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.273072 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266943 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266908 Mulliken charges: 1 1 C -0.147728 2 C -0.039435 3 C -0.039461 4 C -0.147742 5 H 0.102308 6 H 0.091088 7 H 0.102312 8 H 0.091089 9 C -0.225080 10 H 0.151037 11 C -0.225052 12 H 0.151014 13 H 0.140635 14 H 0.140621 15 C -0.152583 16 H 0.150040 17 C -0.152639 18 H 0.149987 19 C 0.333251 20 C 0.333262 21 O -0.273072 22 O -0.266943 23 O -0.266908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045668 2 C 0.101186 3 C 0.101173 4 C 0.045659 9 C -0.074043 11 C -0.074039 15 C -0.002543 17 C -0.002652 19 C 0.333251 20 C 0.333262 21 O -0.273072 22 O -0.266943 23 O -0.266908 APT charges: 1 1 C -0.147728 2 C -0.039435 3 C -0.039461 4 C -0.147742 5 H 0.102308 6 H 0.091088 7 H 0.102312 8 H 0.091089 9 C -0.225080 10 H 0.151037 11 C -0.225052 12 H 0.151014 13 H 0.140635 14 H 0.140621 15 C -0.152583 16 H 0.150040 17 C -0.152639 18 H 0.149987 19 C 0.333251 20 C 0.333262 21 O -0.273072 22 O -0.266943 23 O -0.266908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045668 2 C 0.101186 3 C 0.101173 4 C 0.045659 9 C -0.074043 11 C -0.074039 15 C -0.002543 17 C -0.002652 19 C 0.333251 20 C 0.333262 21 O -0.273072 22 O -0.266943 23 O -0.266908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7795 Y= -0.0007 Z= -1.4498 Tot= 6.9328 N-N= 4.703097349825D+02 E-N=-8.422554814113D+02 KE=-4.730716739660D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.346 0.005 102.530 8.354 0.003 57.380 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010743524 -0.000036424 0.001790191 2 6 -0.049831234 -0.053102115 -0.033252716 3 6 -0.049991542 0.053198570 -0.033036876 4 6 0.010810620 0.000022304 0.001835614 5 1 -0.003766747 0.000099657 0.000858836 6 1 0.013865751 -0.002914511 -0.003907343 7 1 -0.003763578 -0.000110419 0.000817516 8 1 0.013814499 0.002929552 -0.003920506 9 6 0.079001092 0.078459494 0.017374031 10 1 0.007346987 0.019182359 -0.023527869 11 6 0.078919786 -0.078563329 0.017442042 12 1 0.007374302 -0.019219328 -0.023609379 13 1 -0.001285885 -0.030095504 0.000683251 14 1 -0.001303538 0.030127590 0.000701949 15 6 0.013113688 -0.019754750 0.006225312 16 1 -0.009687866 0.002568517 0.007695966 17 6 0.012820271 0.019652931 0.006480060 18 1 -0.009652169 -0.002570593 0.007684951 19 6 -0.043370087 -0.017430947 0.002348582 20 6 -0.043460061 0.017524734 0.002473492 21 8 -0.032936164 0.000032438 0.032579860 22 8 0.000590600 0.006439409 0.007135872 23 8 0.000647753 -0.006439635 0.007127166 ------------------------------------------------------------------- Cartesian Forces: Max 0.079001092 RMS 0.027171756 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073632349 RMS 0.012730945 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03639 -0.00126 0.00196 0.00524 0.00963 Eigenvalues --- 0.01170 0.01351 0.01388 0.01894 0.02218 Eigenvalues --- 0.02222 0.02643 0.02828 0.03309 0.03470 Eigenvalues --- 0.03623 0.03750 0.04194 0.04196 0.04509 Eigenvalues --- 0.04540 0.04655 0.04979 0.05298 0.06281 Eigenvalues --- 0.06446 0.07417 0.07733 0.08076 0.08113 Eigenvalues --- 0.08990 0.10185 0.10934 0.10998 0.12601 Eigenvalues --- 0.13950 0.15865 0.17268 0.18186 0.28177 Eigenvalues --- 0.31907 0.32327 0.32447 0.33059 0.36295 Eigenvalues --- 0.36435 0.37653 0.39728 0.39872 0.40184 Eigenvalues --- 0.41843 0.42242 0.42371 0.42775 0.44603 Eigenvalues --- 0.46296 0.49290 0.52718 0.54647 0.67616 Eigenvalues --- 0.75594 1.19525 1.20761 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D29 1 -0.54748 -0.54743 -0.14329 0.14327 -0.13499 D52 D77 D69 D53 D28 1 0.13495 0.12816 -0.12815 0.12623 -0.12619 RFO step: Lambda0=3.781524341D-02 Lambda=-5.48422140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03483282 RMS(Int)= 0.00314893 Iteration 2 RMS(Cart)= 0.00460219 RMS(Int)= 0.00067384 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00067383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81109 0.01901 0.00000 0.00732 0.00706 2.81815 R2 2.88418 0.00427 0.00000 -0.00136 -0.00132 2.88286 R3 2.11531 -0.00098 0.00000 -0.00062 -0.00062 2.11469 R4 2.11514 0.00803 0.00000 0.00688 0.00688 2.12202 R5 3.77945 -0.03957 0.00000 -0.01595 -0.01554 3.76392 R6 2.00318 0.02972 0.00000 0.02762 0.02762 2.03080 R7 2.73101 0.00861 0.00000 -0.01513 -0.01527 2.71574 R8 2.81100 0.01903 0.00000 -0.00439 -0.00409 2.80690 R9 3.77945 -0.03958 0.00000 0.23886 0.23840 4.01785 R10 2.00324 0.02968 0.00000 0.02213 0.02213 2.02537 R11 2.73152 0.00841 0.00000 -0.03001 -0.02982 2.70170 R12 2.11520 -0.00094 0.00000 -0.00022 -0.00022 2.11498 R13 2.11533 0.00798 0.00000 0.00898 0.00898 2.12431 R14 2.01490 0.03067 0.00000 0.02213 0.02213 2.03703 R15 2.63189 0.07363 0.00000 0.02358 0.02411 2.65600 R16 2.71166 0.06104 0.00000 0.03909 0.03899 2.75065 R17 2.01468 0.03076 0.00000 0.01298 0.01298 2.02766 R18 2.71202 0.06086 0.00000 0.02198 0.02244 2.73445 R19 2.06682 0.00511 0.00000 0.00565 0.00565 2.07246 R20 2.53980 0.01100 0.00000 0.01823 0.01828 2.55809 R21 2.06688 0.00511 0.00000 0.00471 0.00471 2.07160 R22 2.64144 0.03186 0.00000 0.01428 0.01398 2.65542 R23 2.30501 0.00664 0.00000 0.00121 0.00121 2.30622 R24 2.64147 0.03180 0.00000 0.00640 0.00574 2.64721 R25 2.30501 0.00667 0.00000 0.00080 0.00080 2.30580 A1 1.98913 -0.00069 0.00000 0.00134 0.00074 1.98988 A2 1.98221 -0.00477 0.00000 -0.01312 -0.01281 1.96941 A3 1.75120 0.01062 0.00000 0.02721 0.02737 1.77856 A4 1.92698 0.00342 0.00000 0.00490 0.00503 1.93201 A5 1.92476 -0.00735 0.00000 -0.01613 -0.01605 1.90872 A6 1.87879 -0.00120 0.00000 -0.00369 -0.00371 1.87508 A7 1.70959 -0.00039 0.00000 0.00436 0.00433 1.71392 A8 2.07669 0.00151 0.00000 -0.00927 -0.00891 2.06778 A9 1.97727 0.00053 0.00000 0.02177 0.02101 1.99828 A10 1.71950 -0.00252 0.00000 -0.01124 -0.01152 1.70798 A11 1.74391 0.00601 0.00000 0.00816 0.00850 1.75241 A12 2.10864 -0.00352 0.00000 -0.01262 -0.01236 2.09628 A13 1.70998 -0.00039 0.00000 -0.05079 -0.05010 1.65988 A14 2.07679 0.00151 0.00000 0.01139 0.00766 2.08445 A15 1.97736 0.00054 0.00000 0.04237 0.04028 2.01764 A16 1.71930 -0.00251 0.00000 -0.04334 -0.04311 1.67619 A17 1.74334 0.00603 0.00000 -0.03083 -0.02992 1.71342 A18 2.10866 -0.00353 0.00000 0.01046 0.00730 2.11596 A19 1.98941 -0.00069 0.00000 0.00108 0.00112 1.99052 A20 1.92697 0.00341 0.00000 0.00678 0.00670 1.93367 A21 1.92459 -0.00734 0.00000 -0.01581 -0.01578 1.90881 A22 1.98209 -0.00476 0.00000 -0.00888 -0.00895 1.97315 A23 1.75121 0.01060 0.00000 0.02261 0.02273 1.77394 A24 1.87878 -0.00120 0.00000 -0.00612 -0.00610 1.87268 A25 1.70577 -0.00251 0.00000 -0.01696 -0.01683 1.68895 A26 1.91308 -0.00434 0.00000 0.00608 0.00604 1.91911 A27 1.82988 0.00986 0.00000 -0.01056 -0.01097 1.81891 A28 2.04376 0.00660 0.00000 0.02131 0.02095 2.06471 A29 2.05927 0.00252 0.00000 0.01093 0.01061 2.06989 A30 1.88677 -0.01084 0.00000 -0.01451 -0.01386 1.87290 A31 1.91304 -0.00433 0.00000 -0.03202 -0.03248 1.88056 A32 1.70627 -0.00252 0.00000 -0.05749 -0.05560 1.65068 A33 1.82965 0.00988 0.00000 -0.02868 -0.02883 1.80082 A34 2.04366 0.00662 0.00000 0.05099 0.04813 2.09179 A35 1.88690 -0.01088 0.00000 -0.00007 -0.00129 1.88560 A36 2.05903 0.00253 0.00000 0.04254 0.03927 2.09831 A37 2.00135 0.00859 0.00000 0.02831 0.02812 2.02947 A38 2.07270 -0.00059 0.00000 0.00263 0.00261 2.07530 A39 2.19994 -0.00749 0.00000 -0.02647 -0.02680 2.17314 A40 2.07312 -0.00067 0.00000 0.00133 0.00094 2.07406 A41 2.00147 0.00862 0.00000 0.02825 0.02813 2.02960 A42 2.19966 -0.00745 0.00000 -0.02465 -0.02485 2.17481 A43 1.86086 0.01026 0.00000 0.01050 0.01118 1.87204 A44 2.38586 -0.00443 0.00000 -0.00277 -0.00345 2.38242 A45 2.02093 -0.00450 0.00000 -0.00148 -0.00212 2.01881 A46 1.86112 0.01018 0.00000 0.01462 0.01453 1.87565 A47 2.38553 -0.00435 0.00000 -0.01154 -0.01179 2.37374 A48 2.02109 -0.00451 0.00000 0.00283 0.00265 2.02374 A49 1.91331 0.00230 0.00000 -0.00782 -0.00807 1.90525 D1 -1.12334 -0.00548 0.00000 -0.03818 -0.03837 -1.16170 D2 -2.94516 -0.00271 0.00000 -0.02493 -0.02491 -2.97008 D3 0.69960 0.00119 0.00000 -0.02140 -0.02109 0.67852 D4 1.10393 -0.00554 0.00000 -0.04183 -0.04204 1.06189 D5 -0.71790 -0.00277 0.00000 -0.02858 -0.02859 -0.74649 D6 2.92687 0.00112 0.00000 -0.02505 -0.02476 2.90211 D7 3.10353 -0.00287 0.00000 -0.03603 -0.03627 3.06726 D8 1.28170 -0.00010 0.00000 -0.02279 -0.02282 1.25888 D9 -1.35672 0.00380 0.00000 -0.01926 -0.01899 -1.37571 D10 0.00066 -0.00001 0.00000 -0.02860 -0.02839 -0.02773 D11 2.25611 -0.00417 0.00000 -0.03401 -0.03393 2.22218 D12 -1.95312 -0.00812 0.00000 -0.04727 -0.04716 -2.00028 D13 -2.25474 0.00416 0.00000 -0.01591 -0.01573 -2.27047 D14 0.00071 0.00000 0.00000 -0.02132 -0.02128 -0.02056 D15 2.07467 -0.00396 0.00000 -0.03458 -0.03451 2.04016 D16 1.95436 0.00812 0.00000 -0.00429 -0.00426 1.95010 D17 -2.07337 0.00396 0.00000 -0.00970 -0.00980 -2.08318 D18 0.00058 0.00000 0.00000 -0.02296 -0.02303 -0.02245 D19 -1.07264 -0.00200 0.00000 -0.02018 -0.02038 -1.09302 D20 1.06433 0.00251 0.00000 -0.00238 -0.00299 1.06134 D21 3.08594 -0.00693 0.00000 -0.02190 -0.02197 3.06397 D22 1.03996 -0.00116 0.00000 -0.03156 -0.03145 1.00851 D23 -3.10625 0.00335 0.00000 -0.01375 -0.01406 -3.12031 D24 -1.08464 -0.00609 0.00000 -0.03328 -0.03304 -1.11769 D25 -3.08759 -0.00388 0.00000 -0.04596 -0.04561 -3.13320 D26 -0.95062 0.00062 0.00000 -0.02815 -0.02821 -0.97883 D27 1.07099 -0.00881 0.00000 -0.04768 -0.04720 1.02379 D28 -0.73692 -0.00123 0.00000 0.03051 0.03027 -0.70664 D29 2.27009 0.00192 0.00000 0.06544 0.06547 2.33556 D30 1.06408 0.00139 0.00000 0.04547 0.04555 1.10963 D31 -2.21210 0.00454 0.00000 0.08040 0.08075 -2.13135 D32 2.91809 0.00111 0.00000 0.03278 0.03284 2.95092 D33 -0.35809 0.00426 0.00000 0.06771 0.06804 -0.29005 D34 1.12238 0.00549 0.00000 0.01694 0.01631 1.13869 D35 -1.10501 0.00555 0.00000 0.01437 0.01389 -1.09112 D36 -3.10455 0.00288 0.00000 0.01231 0.01187 -3.09268 D37 2.94424 0.00272 0.00000 -0.06176 -0.06224 2.88200 D38 0.71685 0.00278 0.00000 -0.06433 -0.06466 0.65219 D39 -1.28269 0.00011 0.00000 -0.06639 -0.06668 -1.34937 D40 -0.70012 -0.00120 0.00000 0.06501 0.06560 -0.63452 D41 -2.92751 -0.00114 0.00000 0.06244 0.06318 -2.86433 D42 1.35613 -0.00381 0.00000 0.06038 0.06116 1.41729 D43 -1.06355 -0.00252 0.00000 -0.03149 -0.03131 -1.09486 D44 1.07354 0.00199 0.00000 -0.01553 -0.01535 1.05819 D45 -3.08518 0.00693 0.00000 -0.00145 -0.00168 -3.08685 D46 3.10688 -0.00335 0.00000 -0.01923 -0.01933 3.08755 D47 -1.03922 0.00116 0.00000 -0.00326 -0.00338 -1.04259 D48 1.08525 0.00610 0.00000 0.01082 0.01030 1.09556 D49 0.95146 -0.00062 0.00000 -0.00785 -0.00751 0.94395 D50 3.08855 0.00389 0.00000 0.00812 0.00845 3.09700 D51 -1.07016 0.00883 0.00000 0.02220 0.02212 -1.04804 D52 -2.26980 -0.00191 0.00000 -0.09224 -0.09321 -2.36301 D53 0.73529 0.00128 0.00000 -0.06144 -0.06185 0.67344 D54 2.21220 -0.00453 0.00000 -0.03211 -0.03209 2.18011 D55 -1.06589 -0.00135 0.00000 -0.00132 -0.00074 -1.06663 D56 0.35882 -0.00427 0.00000 0.03765 0.03750 0.39632 D57 -2.91928 -0.00108 0.00000 0.06844 0.06886 -2.85042 D58 -0.00031 0.00001 0.00000 0.01956 0.01911 0.01880 D59 -1.92155 0.00235 0.00000 0.08460 0.08546 -1.83608 D60 1.98463 0.00364 0.00000 -0.03075 -0.03107 1.95357 D61 1.92037 -0.00234 0.00000 0.01438 0.01395 1.93432 D62 -0.00086 0.00001 0.00000 0.07943 0.08031 0.07944 D63 -2.37787 0.00129 0.00000 -0.03593 -0.03622 -2.41409 D64 -1.98549 -0.00361 0.00000 0.03663 0.03631 -1.94918 D65 2.37646 -0.00126 0.00000 0.10167 0.10266 2.47912 D66 -0.00054 0.00002 0.00000 -0.01368 -0.01387 -0.01441 D67 -2.13913 0.00838 0.00000 0.02409 0.02406 -2.11507 D68 1.20812 -0.00035 0.00000 -0.01621 -0.01634 1.19178 D69 2.27014 0.00401 0.00000 0.04663 0.04694 2.31708 D70 -0.66580 -0.00473 0.00000 0.00632 0.00654 -0.65926 D71 -0.09937 0.00331 0.00000 0.01907 0.01935 -0.08002 D72 -3.03532 -0.00542 0.00000 -0.02123 -0.02105 -3.05636 D73 2.13990 -0.00839 0.00000 -0.04851 -0.04830 2.09160 D74 -1.20796 0.00037 0.00000 -0.00712 -0.00696 -1.21492 D75 0.10024 -0.00333 0.00000 0.00268 0.00302 0.10327 D76 3.03557 0.00543 0.00000 0.04406 0.04436 3.07993 D77 -2.26901 -0.00402 0.00000 -0.11788 -0.11839 -2.38740 D78 0.66631 0.00474 0.00000 -0.07650 -0.07705 0.58926 D79 0.00128 -0.00003 0.00000 0.01612 0.01573 0.01701 D80 -2.98897 -0.00501 0.00000 -0.02793 -0.02731 -3.01628 D81 2.98932 0.00501 0.00000 0.05582 0.05483 3.04415 D82 -0.00092 0.00003 0.00000 0.01176 0.01178 0.01086 D83 -0.16525 0.00466 0.00000 0.01016 0.00997 -0.15528 D84 3.13298 -0.00155 0.00000 -0.02072 -0.02095 3.11203 D85 0.16495 -0.00466 0.00000 -0.01817 -0.01831 0.14664 D86 -3.13289 0.00155 0.00000 0.01012 0.01051 -3.12237 Item Value Threshold Converged? Maximum Force 0.073632 0.000450 NO RMS Force 0.012731 0.000300 NO Maximum Displacement 0.180717 0.001800 NO RMS Displacement 0.035315 0.001200 NO Predicted change in Energy=-5.383650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354047 0.751173 -0.589954 2 6 0 1.248613 1.351001 0.211420 3 6 0 1.313066 -1.385669 0.264818 4 6 0 2.374695 -0.774159 -0.574981 5 1 0 2.388149 1.136861 -1.639883 6 1 0 3.263257 1.141026 -0.058624 7 1 0 2.398001 -1.181399 -1.617197 8 1 0 3.306738 -1.129287 -0.056461 9 6 0 -0.280995 0.718617 -0.896538 10 1 0 -0.013413 1.248070 -1.796566 11 6 0 -0.300088 -0.686332 -0.930670 12 1 0 0.018421 -1.203447 -1.815234 13 1 0 1.090524 -2.428392 0.155667 14 1 0 1.066845 2.406565 0.124086 15 6 0 0.994686 -0.681612 1.467695 16 1 0 0.884890 -1.291340 2.372640 17 6 0 0.972211 0.671729 1.447332 18 1 0 0.851663 1.305826 2.333409 19 6 0 -1.468075 -1.136313 -0.204611 20 6 0 -1.459236 1.149956 -0.158691 21 8 0 -2.210445 0.005915 0.140006 22 8 0 -1.982485 2.218267 0.112897 23 8 0 -2.001967 -2.206696 0.037488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491302 0.000000 3 C 2.525940 2.737949 0.000000 4 C 1.525545 2.530374 1.485350 0.000000 5 H 1.119048 2.184427 3.338690 2.187738 0.000000 6 H 1.122925 2.043479 3.208122 2.173500 1.807266 7 H 2.189062 3.328360 2.181924 1.119197 2.318392 8 H 2.174480 3.234110 2.035603 1.124136 2.913152 9 C 2.653017 1.991778 2.884059 3.063407 2.802110 10 H 2.703273 2.373881 3.597976 3.359277 2.409236 11 C 3.037588 2.802422 2.126154 2.699758 3.324701 12 H 3.282834 3.485097 2.456812 2.697136 3.335176 13 H 3.501725 3.783108 1.071779 2.217978 4.197483 14 H 2.215190 1.074655 3.802824 3.509441 2.543537 15 C 2.852132 2.402960 1.429676 2.466883 3.860780 16 H 3.886805 3.432948 2.152939 3.342973 4.925068 17 C 2.462989 1.437110 2.397375 2.854348 3.428137 18 H 3.333295 2.159270 3.425800 3.886476 4.263377 19 C 4.280153 3.706778 2.831481 3.877526 4.700829 20 C 3.858256 2.740409 3.780794 4.309819 4.122677 21 O 4.682184 3.712066 3.790411 4.705659 5.059063 22 O 4.631617 3.346916 4.885907 5.330366 4.831575 23 O 5.302596 4.822211 3.422748 4.645691 5.767674 6 7 8 9 10 6 H 0.000000 7 H 2.927709 0.000000 8 H 2.270730 1.806769 0.000000 9 C 3.666367 3.362503 4.122172 0.000000 10 H 3.710589 3.427742 4.438828 1.077948 0.000000 11 C 4.098430 2.827737 3.737599 1.405493 2.138661 12 H 4.371635 2.387908 3.729854 2.151274 2.451795 13 H 4.184188 2.531311 2.577649 3.590524 4.306538 14 H 2.541496 4.204466 4.189507 2.389041 2.489573 15 C 3.286042 3.425731 2.805182 3.029455 3.923689 16 H 4.181397 4.268535 3.433969 4.010828 4.963652 17 C 2.781552 3.854646 3.309844 2.658279 3.438968 18 H 3.400701 4.917798 4.203409 3.472793 4.219999 19 C 5.252912 4.116306 4.777115 2.308395 3.214910 20 C 4.723561 4.737165 5.283929 1.455583 2.186930 21 O 5.593688 5.072992 5.636186 2.303291 3.181228 22 O 5.357954 5.808580 6.261843 2.482535 2.909394 23 O 6.240117 4.811334 5.417747 3.520171 4.387882 11 12 13 14 15 11 C 0.000000 12 H 1.072991 0.000000 13 H 2.479658 2.556237 0.000000 14 H 3.542179 4.229934 4.835119 0.000000 15 C 2.725549 3.464538 2.186743 3.368580 0.000000 16 H 3.561189 4.277474 2.500029 4.331698 1.096700 17 C 3.019597 3.882053 3.360527 2.183940 1.353680 18 H 3.993675 4.919551 4.329434 2.477709 2.172516 19 C 1.447010 2.192779 2.888892 4.368735 3.011404 20 C 2.304675 3.235136 4.405073 2.835509 3.467204 21 O 2.296740 3.202087 4.101523 4.062513 3.536710 22 O 3.515136 4.407883 5.571055 3.055159 4.371307 23 O 2.478957 2.919084 3.102679 5.541415 3.653943 16 17 18 19 20 16 H 0.000000 17 C 2.171972 0.000000 18 H 2.597675 1.096241 0.000000 19 C 3.493237 3.457301 4.217437 0.000000 20 C 4.226404 2.952955 3.402222 2.286747 0.000000 21 O 4.030959 3.504527 3.984632 1.405190 1.400845 22 O 5.064151 3.592036 3.714246 3.408612 1.220179 23 O 3.824233 4.372496 5.074669 1.220398 3.405900 21 22 23 21 O 0.000000 22 O 2.224230 0.000000 23 O 2.224774 4.425648 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334151 0.780742 -0.626991 2 6 0 1.227991 1.371370 0.180196 3 6 0 1.334510 -1.363391 0.258326 4 6 0 2.378096 -0.743896 -0.598073 5 1 0 2.351660 1.156973 -1.680752 6 1 0 3.242724 1.189258 -0.108755 7 1 0 2.396923 -1.160558 -1.636649 8 1 0 3.320673 -1.080019 -0.085967 9 6 0 -0.303090 0.705562 -0.905931 10 1 0 -0.052789 1.230472 -1.813560 11 6 0 -0.301209 -0.699774 -0.926818 12 1 0 0.016051 -1.220354 -1.809797 13 1 0 1.126714 -2.410335 0.161172 14 1 0 1.029342 2.423202 0.084954 15 6 0 1.017797 -0.652892 1.457850 16 1 0 0.926524 -1.255638 2.369506 17 6 0 0.974580 0.699703 1.425158 18 1 0 0.853488 1.340246 2.306513 19 6 0 -1.454748 -1.160443 -0.184546 20 6 0 -1.480136 1.126031 -0.159947 21 8 0 -2.210805 -0.026338 0.157129 22 8 0 -2.016734 2.188846 0.107121 23 8 0 -1.969832 -2.236422 0.073000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2698924 0.8475500 0.6440406 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 468.8596639737 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.001906 0.003267 -0.006686 Ang= 0.88 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) = -0.406097353228E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008648150 0.001283325 0.004145880 2 6 -0.041353387 -0.039314270 -0.028100672 3 6 -0.041420656 0.038658850 -0.028560784 4 6 0.009001845 -0.000739204 0.003988390 5 1 -0.003229840 -0.000299559 0.000425321 6 1 0.009373239 -0.001959143 -0.004010677 7 1 -0.003251132 0.000159284 0.000467756 8 1 0.009229715 0.002171289 -0.004362913 9 6 0.056254505 0.050541806 0.015384751 10 1 0.004264115 0.013549793 -0.014088464 11 6 0.054582402 -0.050266172 0.014340503 12 1 0.005467664 -0.013619478 -0.013985532 13 1 0.000247904 -0.020162157 0.000818908 14 1 0.001035168 0.019775443 0.001103920 15 6 0.012750298 -0.015402918 0.006420287 16 1 -0.009198181 0.002095294 0.004133026 17 6 0.012474186 0.016072552 0.005672798 18 1 -0.009037808 -0.002253841 0.004325435 19 6 -0.030137386 -0.009404114 -0.001908830 20 6 -0.030350210 0.009640651 -0.001261982 21 8 -0.018041427 -0.000327580 0.024457402 22 8 0.001350493 0.003943001 0.005358915 23 8 0.001340344 -0.004142855 0.005236563 ------------------------------------------------------------------- Cartesian Forces: Max 0.056254505 RMS 0.019378277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046290645 RMS 0.008458794 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03747 0.00082 0.00196 0.00526 0.00965 Eigenvalues --- 0.01170 0.01350 0.01377 0.01893 0.02220 Eigenvalues --- 0.02230 0.02641 0.02825 0.03308 0.03490 Eigenvalues --- 0.03623 0.03750 0.04191 0.04201 0.04499 Eigenvalues --- 0.04519 0.04651 0.04962 0.05293 0.06273 Eigenvalues --- 0.06443 0.07413 0.07726 0.08075 0.08101 Eigenvalues --- 0.08977 0.10177 0.10912 0.10983 0.12591 Eigenvalues --- 0.13938 0.15851 0.17252 0.18171 0.28176 Eigenvalues --- 0.31903 0.32326 0.32447 0.33057 0.36294 Eigenvalues --- 0.36432 0.37649 0.39725 0.39863 0.40181 Eigenvalues --- 0.41841 0.42239 0.42347 0.42768 0.44573 Eigenvalues --- 0.46288 0.49288 0.52717 0.54644 0.67608 Eigenvalues --- 0.75501 1.19525 1.20755 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D63 D52 1 0.55645 0.53455 0.14608 -0.14349 -0.13921 D29 D77 D69 D53 D28 1 0.13804 -0.13209 0.12989 -0.12880 0.12757 RFO step: Lambda0=2.640348517D-02 Lambda=-3.33834469D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.04578034 RMS(Int)= 0.00222128 Iteration 2 RMS(Cart)= 0.00216114 RMS(Int)= 0.00075235 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00075235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81815 0.01211 0.00000 -0.00287 -0.00295 2.81521 R2 2.88286 0.00249 0.00000 -0.00231 -0.00259 2.88027 R3 2.11469 -0.00060 0.00000 0.00073 0.00073 2.11542 R4 2.12202 0.00501 0.00000 0.00764 0.00764 2.12966 R5 3.76392 -0.03162 0.00000 0.16475 0.16467 3.92859 R6 2.03080 0.01916 0.00000 0.02770 0.02770 2.05850 R7 2.71574 0.00516 0.00000 -0.03516 -0.03497 2.68077 R8 2.80690 0.01227 0.00000 0.00030 0.00015 2.80705 R9 4.01785 -0.03228 0.00000 0.12725 0.12732 4.14517 R10 2.02537 0.01948 0.00000 0.02948 0.02948 2.05485 R11 2.70170 0.00531 0.00000 -0.03270 -0.03261 2.66908 R12 2.11498 -0.00056 0.00000 0.00083 0.00083 2.11580 R13 2.12431 0.00495 0.00000 0.00714 0.00714 2.13145 R14 2.03703 0.01948 0.00000 0.01664 0.01664 2.05366 R15 2.65600 0.04629 0.00000 0.01773 0.01880 2.67480 R16 2.75065 0.03871 0.00000 0.03221 0.03258 2.78323 R17 2.02766 0.01972 0.00000 0.01865 0.01865 2.04630 R18 2.73445 0.03826 0.00000 0.03353 0.03380 2.76825 R19 2.07246 0.00317 0.00000 0.00510 0.00510 2.07756 R20 2.55809 0.00779 0.00000 0.02765 0.02793 2.58602 R21 2.07160 0.00319 0.00000 0.00531 0.00531 2.07690 R22 2.65542 0.01926 0.00000 0.00852 0.00762 2.66304 R23 2.30622 0.00409 0.00000 0.00116 0.00116 2.30738 R24 2.64721 0.01917 0.00000 0.00858 0.00774 2.65496 R25 2.30580 0.00407 0.00000 0.00109 0.00109 2.30690 A1 1.98988 -0.00080 0.00000 -0.00114 -0.00188 1.98800 A2 1.96941 -0.00346 0.00000 -0.01571 -0.01542 1.95399 A3 1.77856 0.00796 0.00000 0.03695 0.03723 1.81579 A4 1.93201 0.00202 0.00000 0.00397 0.00398 1.93599 A5 1.90872 -0.00462 0.00000 -0.01542 -0.01524 1.89347 A6 1.87508 -0.00092 0.00000 -0.00730 -0.00732 1.86776 A7 1.71392 -0.00024 0.00000 -0.03253 -0.03188 1.68204 A8 2.06778 0.00046 0.00000 -0.00315 -0.00502 2.06276 A9 1.99828 0.00100 0.00000 0.04804 0.04678 2.04507 A10 1.70798 -0.00112 0.00000 -0.03375 -0.03423 1.67375 A11 1.75241 0.00394 0.00000 -0.02137 -0.02051 1.73190 A12 2.09628 -0.00274 0.00000 0.00015 -0.00131 2.09497 A13 1.65988 -0.00009 0.00000 -0.02732 -0.02680 1.63308 A14 2.08445 0.00065 0.00000 -0.00913 -0.01057 2.07387 A15 2.01764 0.00096 0.00000 0.04418 0.04305 2.06069 A16 1.67619 -0.00144 0.00000 -0.03398 -0.03463 1.64157 A17 1.71342 0.00426 0.00000 -0.01526 -0.01448 1.69894 A18 2.11596 -0.00261 0.00000 -0.00567 -0.00664 2.10931 A19 1.99052 -0.00095 0.00000 -0.00027 -0.00108 1.98944 A20 1.93367 0.00223 0.00000 0.00489 0.00493 1.93859 A21 1.90881 -0.00473 0.00000 -0.01680 -0.01666 1.89216 A22 1.97315 -0.00351 0.00000 -0.01801 -0.01768 1.95546 A23 1.77394 0.00813 0.00000 0.03933 0.03965 1.81359 A24 1.87268 -0.00098 0.00000 -0.00772 -0.00772 1.86496 A25 1.68895 -0.00163 0.00000 -0.05415 -0.05244 1.63651 A26 1.91911 -0.00263 0.00000 -0.02057 -0.02070 1.89841 A27 1.81891 0.00612 0.00000 -0.03503 -0.03577 1.78314 A28 2.06471 0.00448 0.00000 0.05515 0.05290 2.11761 A29 2.06989 0.00160 0.00000 0.03549 0.03205 2.10194 A30 1.87290 -0.00706 0.00000 -0.00604 -0.00669 1.86621 A31 1.88056 -0.00217 0.00000 -0.01165 -0.01169 1.86887 A32 1.65068 -0.00174 0.00000 -0.05480 -0.05344 1.59724 A33 1.80082 0.00576 0.00000 -0.03558 -0.03619 1.76463 A34 2.09179 0.00443 0.00000 0.04925 0.04727 2.13906 A35 1.88560 -0.00699 0.00000 -0.00921 -0.00962 1.87599 A36 2.09831 0.00174 0.00000 0.02985 0.02645 2.12475 A37 2.02947 0.00637 0.00000 0.04004 0.03940 2.06887 A38 2.07530 -0.00101 0.00000 -0.00028 -0.00137 2.07394 A39 2.17314 -0.00497 0.00000 -0.03258 -0.03332 2.13983 A40 2.07406 -0.00106 0.00000 -0.00052 -0.00149 2.07258 A41 2.02960 0.00633 0.00000 0.03970 0.03899 2.06858 A42 2.17481 -0.00491 0.00000 -0.03236 -0.03316 2.14165 A43 1.87204 0.00694 0.00000 0.01664 0.01697 1.88901 A44 2.38242 -0.00331 0.00000 -0.01132 -0.01232 2.37009 A45 2.01881 -0.00281 0.00000 0.00273 0.00179 2.02059 A46 1.87565 0.00688 0.00000 0.01496 0.01541 1.89107 A47 2.37374 -0.00329 0.00000 -0.01013 -0.01121 2.36253 A48 2.02374 -0.00275 0.00000 0.00329 0.00229 2.02602 A49 1.90525 0.00106 0.00000 -0.01052 -0.01087 1.89438 D1 -1.16170 -0.00294 0.00000 -0.03309 -0.03253 -1.19424 D2 -2.97008 -0.00162 0.00000 0.02662 0.02691 -2.94316 D3 0.67852 0.00168 0.00000 -0.06074 -0.06085 0.61766 D4 1.06189 -0.00387 0.00000 -0.04238 -0.04201 1.01988 D5 -0.74649 -0.00255 0.00000 0.01733 0.01744 -0.72905 D6 2.90211 0.00075 0.00000 -0.07004 -0.07033 2.83178 D7 3.06726 -0.00195 0.00000 -0.03685 -0.03652 3.03073 D8 1.25888 -0.00063 0.00000 0.02286 0.02292 1.28180 D9 -1.37571 0.00267 0.00000 -0.06451 -0.06485 -1.44055 D10 -0.02773 0.00005 0.00000 0.00245 0.00244 -0.02529 D11 2.22218 -0.00367 0.00000 -0.01842 -0.01858 2.20360 D12 -2.00028 -0.00645 0.00000 -0.03533 -0.03527 -2.03556 D13 -2.27047 0.00373 0.00000 0.02159 0.02174 -2.24873 D14 -0.02056 0.00002 0.00000 0.00072 0.00072 -0.01985 D15 2.04016 -0.00277 0.00000 -0.01619 -0.01598 2.02418 D16 1.95010 0.00649 0.00000 0.03767 0.03763 1.98773 D17 -2.08318 0.00278 0.00000 0.01680 0.01661 -2.06657 D18 -0.02245 -0.00001 0.00000 -0.00011 -0.00009 -0.02254 D19 -1.09302 -0.00135 0.00000 -0.00815 -0.00814 -1.10117 D20 1.06134 0.00187 0.00000 0.01853 0.01812 1.07947 D21 3.06397 -0.00428 0.00000 -0.01571 -0.01543 3.04854 D22 1.00851 -0.00121 0.00000 -0.02776 -0.02752 0.98099 D23 -3.12031 0.00201 0.00000 -0.00108 -0.00125 -3.12156 D24 -1.11769 -0.00414 0.00000 -0.03532 -0.03481 -1.15249 D25 -3.13320 -0.00333 0.00000 -0.04398 -0.04365 3.10633 D26 -0.97883 -0.00011 0.00000 -0.01730 -0.01739 -0.99622 D27 1.02379 -0.00626 0.00000 -0.05154 -0.05094 0.97285 D28 -0.70664 -0.00160 0.00000 0.06448 0.06454 -0.64210 D29 2.33556 0.00193 0.00000 0.13413 0.13523 2.47079 D30 1.10963 0.00047 0.00000 0.03095 0.03048 1.14011 D31 -2.13135 0.00400 0.00000 0.10060 0.10117 -2.03018 D32 2.95092 0.00073 0.00000 -0.02372 -0.02412 2.92681 D33 -0.29005 0.00426 0.00000 0.04592 0.04657 -0.24349 D34 1.13869 0.00329 0.00000 0.03652 0.03605 1.17475 D35 -1.09112 0.00414 0.00000 0.04598 0.04568 -1.04544 D36 -3.09268 0.00218 0.00000 0.04044 0.04022 -3.05246 D37 2.88200 0.00169 0.00000 -0.02081 -0.02101 2.86099 D38 0.65219 0.00254 0.00000 -0.01135 -0.01139 0.64080 D39 -1.34937 0.00058 0.00000 -0.01689 -0.01685 -1.36622 D40 -0.63452 -0.00164 0.00000 0.05918 0.05915 -0.57537 D41 -2.86433 -0.00079 0.00000 0.06864 0.06878 -2.79556 D42 1.41729 -0.00275 0.00000 0.06310 0.06331 1.48061 D43 -1.09486 -0.00171 0.00000 -0.02009 -0.01962 -1.11448 D44 1.05819 0.00171 0.00000 0.00632 0.00624 1.06443 D45 -3.08685 0.00439 0.00000 0.01113 0.01108 -3.07577 D46 3.08755 -0.00212 0.00000 -0.00039 -0.00023 3.08732 D47 -1.04259 0.00130 0.00000 0.02603 0.02563 -1.01696 D48 1.09556 0.00398 0.00000 0.03084 0.03047 1.12603 D49 0.94395 0.00000 0.00000 0.01693 0.01687 0.96082 D50 3.09700 0.00342 0.00000 0.04334 0.04273 3.13973 D51 -1.04804 0.00609 0.00000 0.04815 0.04758 -1.00046 D52 -2.36301 -0.00183 0.00000 -0.13312 -0.13407 -2.49707 D53 0.67344 0.00165 0.00000 -0.06382 -0.06377 0.60967 D54 2.18011 -0.00412 0.00000 -0.10446 -0.10508 2.07503 D55 -1.06663 -0.00064 0.00000 -0.03515 -0.03479 -1.10141 D56 0.39632 -0.00444 0.00000 -0.05208 -0.05281 0.34351 D57 -2.85042 -0.00096 0.00000 0.01722 0.01749 -2.83293 D58 0.01880 0.00003 0.00000 0.00022 0.00024 0.01904 D59 -1.83608 0.00150 0.00000 0.05249 0.05328 -1.78280 D60 1.95357 0.00238 0.00000 -0.05049 -0.05058 1.90299 D61 1.93432 -0.00130 0.00000 -0.05132 -0.05227 1.88205 D62 0.07944 0.00017 0.00000 0.00095 0.00078 0.08022 D63 -2.41409 0.00105 0.00000 -0.10203 -0.10309 -2.51718 D64 -1.94918 -0.00215 0.00000 0.05450 0.05466 -1.89453 D65 2.47912 -0.00068 0.00000 0.10677 0.10770 2.58682 D66 -0.01441 0.00020 0.00000 0.00379 0.00384 -0.01058 D67 -2.11507 0.00599 0.00000 0.05926 0.05882 -2.05625 D68 1.19178 -0.00090 0.00000 -0.00801 -0.00839 1.18338 D69 2.31708 0.00338 0.00000 0.13250 0.13305 2.45013 D70 -0.65926 -0.00351 0.00000 0.06523 0.06584 -0.59342 D71 -0.08002 0.00281 0.00000 0.01659 0.01669 -0.06333 D72 -3.05636 -0.00408 0.00000 -0.05068 -0.05052 -3.10688 D73 2.09160 -0.00555 0.00000 -0.05550 -0.05506 2.03654 D74 -1.21492 0.00122 0.00000 0.01203 0.01245 -1.20247 D75 0.10327 -0.00296 0.00000 -0.02233 -0.02259 0.08068 D76 3.07993 0.00381 0.00000 0.04520 0.04492 3.12485 D77 -2.38740 -0.00323 0.00000 -0.13421 -0.13473 -2.52213 D78 0.58926 0.00354 0.00000 -0.06668 -0.06721 0.52205 D79 0.01701 -0.00002 0.00000 -0.00153 -0.00149 0.01552 D80 -3.01628 -0.00458 0.00000 -0.08203 -0.07982 -3.09610 D81 3.04415 0.00452 0.00000 0.07880 0.07662 3.12077 D82 0.01086 -0.00003 0.00000 -0.00170 -0.00170 0.00915 D83 -0.15528 0.00432 0.00000 0.03396 0.03410 -0.12118 D84 3.11203 -0.00055 0.00000 -0.01565 -0.01624 3.09579 D85 0.14664 -0.00432 0.00000 -0.03194 -0.03200 0.11465 D86 -3.12237 0.00071 0.00000 0.01818 0.01878 -3.10359 Item Value Threshold Converged? Maximum Force 0.046291 0.000450 NO RMS Force 0.008459 0.000300 NO Maximum Displacement 0.270940 0.001800 NO RMS Displacement 0.045284 0.001200 NO Predicted change in Energy=-2.936179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.369835 0.751257 -0.593624 2 6 0 1.291565 1.351818 0.240639 3 6 0 1.344439 -1.379134 0.289765 4 6 0 2.385228 -0.772774 -0.579479 5 1 0 2.353482 1.141174 -1.642828 6 1 0 3.321904 1.122683 -0.118590 7 1 0 2.356257 -1.185338 -1.619927 8 1 0 3.356284 -1.114987 -0.118900 9 6 0 -0.295453 0.723655 -0.946246 10 1 0 0.024938 1.304499 -1.807060 11 6 0 -0.309037 -0.691388 -0.976960 12 1 0 0.062835 -1.259573 -1.820439 13 1 0 1.104747 -2.432285 0.164000 14 1 0 1.094011 2.418005 0.136609 15 6 0 0.972750 -0.686769 1.463393 16 1 0 0.741515 -1.269907 2.366254 17 6 0 0.954599 0.681444 1.444586 18 1 0 0.716170 1.284461 2.331959 19 6 0 -1.466216 -1.137490 -0.197311 20 6 0 -1.462395 1.146560 -0.153403 21 8 0 -2.194003 0.001131 0.202408 22 8 0 -1.951912 2.217543 0.168496 23 8 0 -1.962441 -2.214226 0.094705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489743 0.000000 3 C 2.523961 2.731905 0.000000 4 C 1.524174 2.526377 1.485429 0.000000 5 H 1.119434 2.172438 3.332422 2.189729 0.000000 6 H 1.126965 2.074567 3.214998 2.163917 1.805959 7 H 2.191776 3.321510 2.169852 1.119634 2.326626 8 H 2.163633 3.236890 2.069855 1.127915 2.901418 9 C 2.688655 2.078920 2.939164 3.091903 2.770632 10 H 2.697600 2.408247 3.652348 3.375350 2.340035 11 C 3.066680 2.866908 2.193529 2.724643 3.300101 12 H 3.297084 3.546432 2.471794 2.677772 3.322980 13 H 3.508473 3.789487 1.087381 2.224044 4.194470 14 H 2.222390 1.089314 3.808468 3.515834 2.526452 15 C 2.872470 2.398459 1.412418 2.485119 3.859586 16 H 3.936675 3.419683 2.165006 3.409733 4.948180 17 C 2.482351 1.418603 2.394069 2.873723 3.420577 18 H 3.402639 2.170077 3.414676 3.936298 4.301192 19 C 4.294149 3.740830 2.862764 3.887504 4.676742 20 C 3.877634 2.789569 3.801821 4.320831 4.096258 21 O 4.693077 3.738315 3.799123 4.709526 5.038275 22 O 4.626912 3.357801 4.880238 5.320925 4.793316 23 O 5.294951 4.829754 3.416268 4.629745 5.736281 6 7 8 9 10 6 H 0.000000 7 H 2.917782 0.000000 8 H 2.237934 1.805016 0.000000 9 C 3.732226 3.336115 4.171365 0.000000 10 H 3.708635 3.416044 4.449906 1.086753 0.000000 11 C 4.148661 2.785890 3.788176 1.415441 2.187275 12 H 4.380978 2.303367 3.709844 2.196765 2.564387 13 H 4.199220 2.510687 2.623876 3.626729 4.360576 14 H 2.589690 4.202709 4.202998 2.444178 2.482067 15 C 3.360850 3.416068 2.892794 3.066593 3.944535 16 H 4.307824 4.301649 3.610680 4.002780 4.955562 17 C 2.870948 3.852370 3.382269 2.698238 3.438846 18 H 3.580672 4.940363 4.328310 3.476278 4.196389 19 C 5.295345 4.078899 4.823190 2.322811 3.283008 20 C 4.784485 4.708560 5.323105 1.472821 2.229728 21 O 5.637921 5.043161 5.670507 2.333654 3.265032 22 O 5.393911 5.773939 6.274177 2.493634 2.940137 23 O 6.253381 4.759173 5.435328 3.534625 4.466298 11 12 13 14 15 11 C 0.000000 12 H 1.082857 0.000000 13 H 2.516207 2.529591 0.000000 14 H 3.588440 4.291612 4.850379 0.000000 15 C 2.756506 3.455373 2.180063 3.378561 0.000000 16 H 3.551820 4.241357 2.516542 4.323918 1.099399 17 C 3.057013 3.901689 3.370127 2.178504 1.368463 18 H 3.987979 4.913386 4.320329 2.499449 2.169329 19 C 1.464897 2.233259 2.901187 4.394065 2.984902 20 C 2.320891 3.300729 4.415778 2.869823 3.450370 21 O 2.328860 3.282469 4.099358 4.081255 3.477300 22 O 3.531712 4.483905 5.564538 3.052678 4.320351 23 O 2.490231 2.946334 3.075710 5.549884 3.580751 16 17 18 19 20 16 H 0.000000 17 C 2.168559 0.000000 18 H 2.554724 1.099049 0.000000 19 C 3.385775 3.444516 4.126241 0.000000 20 C 4.128584 2.934580 3.307897 2.284476 0.000000 21 O 3.861999 3.452467 3.827667 1.409222 1.404942 22 O 4.924124 3.526444 3.559476 3.409687 1.220758 23 O 3.655551 4.326223 4.941769 1.221013 3.406830 21 22 23 21 O 0.000000 22 O 2.229853 0.000000 23 O 2.230029 4.432396 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355080 0.775510 -0.596833 2 6 0 1.262157 1.370220 0.222418 3 6 0 1.348751 -1.359271 0.297815 4 6 0 2.389407 -0.748008 -0.568149 5 1 0 2.342991 1.155367 -1.649779 6 1 0 3.298255 1.163314 -0.117169 7 1 0 2.374662 -1.170610 -1.604860 8 1 0 3.360618 -1.073651 -0.096029 9 6 0 -0.306482 0.711066 -0.972067 10 1 0 0.014106 1.287827 -1.835549 11 6 0 -0.302100 -0.704261 -0.989517 12 1 0 0.084182 -1.275578 -1.824360 13 1 0 1.123353 -2.416485 0.179957 14 1 0 1.052198 2.432817 0.106619 15 6 0 0.958223 -0.660701 1.461607 16 1 0 0.726444 -1.238240 2.367920 17 6 0 0.923127 0.706940 1.429710 18 1 0 0.669455 1.315174 2.309261 19 6 0 -1.460357 -1.157588 -0.215657 20 6 0 -1.485484 1.126640 -0.193314 21 8 0 -2.205781 -0.024532 0.167011 22 8 0 -1.991141 2.194338 0.114228 23 8 0 -1.945602 -2.237709 0.082251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573654 0.8465120 0.6453417 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 467.9016293852 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000135 0.006195 0.000809 Ang= 0.72 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) = -0.444309216695E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005500871 0.001560931 0.004370173 2 6 -0.024086018 -0.019984122 -0.012713381 3 6 -0.027489457 0.021091737 -0.015723726 4 6 0.006430342 -0.001407851 0.004477549 5 1 -0.002244833 -0.000545152 0.000009138 6 1 0.004059479 -0.000684080 -0.003289163 7 1 -0.002203916 0.000591668 0.000002080 8 1 0.003895243 0.000645014 -0.003430198 9 6 0.024763243 0.012538294 0.006019367 10 1 0.002506287 0.007267598 -0.004230887 11 6 0.026674639 -0.013003757 0.008242992 12 1 0.002575283 -0.007300029 -0.004510435 13 1 0.002714469 -0.009569875 0.001542489 14 1 0.002288786 0.008955705 0.001037394 15 6 0.011428440 -0.016173684 0.002498006 16 1 -0.007335400 0.001199917 0.000283741 17 6 0.011235224 0.016543800 0.001464958 18 1 -0.007224182 -0.001380077 0.000442430 19 6 -0.015602965 -0.004439071 -0.002754789 20 6 -0.015548146 0.004473335 -0.002643407 21 8 -0.004936615 -0.000343525 0.013860636 22 8 0.001286610 0.001420534 0.002568032 23 8 0.001312619 -0.001457309 0.002477001 ------------------------------------------------------------------- Cartesian Forces: Max 0.027489457 RMS 0.009747961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017371426 RMS 0.003771382 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05032 0.00074 0.00196 0.00525 0.00981 Eigenvalues --- 0.01169 0.01349 0.01431 0.01900 0.02213 Eigenvalues --- 0.02280 0.02633 0.02815 0.03306 0.03609 Eigenvalues --- 0.03639 0.03768 0.04183 0.04227 0.04477 Eigenvalues --- 0.04538 0.04636 0.04914 0.05277 0.06316 Eigenvalues --- 0.06426 0.07400 0.07744 0.08070 0.08099 Eigenvalues --- 0.08989 0.10188 0.10843 0.10867 0.12552 Eigenvalues --- 0.13886 0.15798 0.17174 0.18120 0.28180 Eigenvalues --- 0.31891 0.32326 0.32448 0.33053 0.36290 Eigenvalues --- 0.36419 0.37630 0.39710 0.39801 0.40174 Eigenvalues --- 0.41836 0.42164 0.42312 0.42748 0.44485 Eigenvalues --- 0.46262 0.49278 0.52521 0.54641 0.67603 Eigenvalues --- 0.75335 1.19524 1.20749 Eigenvectors required to have negative eigenvalues: R5 R9 D29 D63 D52 1 0.57066 0.51890 0.14604 -0.14492 -0.14339 D65 D69 D77 D28 D53 1 0.14291 0.13829 -0.13437 0.12819 -0.12658 RFO step: Lambda0=5.869094914D-03 Lambda=-1.36380052D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05132381 RMS(Int)= 0.00289347 Iteration 2 RMS(Cart)= 0.00276028 RMS(Int)= 0.00090861 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00090859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 0.00517 0.00000 -0.00175 -0.00172 2.81349 R2 2.88027 0.00136 0.00000 -0.00011 -0.00009 2.88018 R3 2.11542 -0.00017 0.00000 0.00268 0.00268 2.11810 R4 2.12966 0.00182 0.00000 0.00184 0.00184 2.13150 R5 3.92859 -0.01522 0.00000 0.17482 0.17418 4.10277 R6 2.05850 0.00825 0.00000 0.02045 0.02045 2.07896 R7 2.68077 -0.00192 0.00000 -0.04677 -0.04629 2.63448 R8 2.80705 0.00549 0.00000 0.00820 0.00818 2.81524 R9 4.14517 -0.01737 0.00000 -0.02879 -0.02861 4.11656 R10 2.05485 0.00849 0.00000 0.02574 0.02574 2.08059 R11 2.66908 -0.00155 0.00000 -0.03498 -0.03476 2.63432 R12 2.11580 -0.00016 0.00000 0.00262 0.00262 2.11842 R13 2.13145 0.00176 0.00000 -0.00049 -0.00049 2.13096 R14 2.05366 0.00797 0.00000 0.01004 0.01004 2.06371 R15 2.67480 0.01393 0.00000 -0.01103 -0.01117 2.66363 R16 2.78323 0.01710 0.00000 0.02472 0.02517 2.80839 R17 2.04630 0.00823 0.00000 0.01811 0.01811 2.06441 R18 2.76825 0.01704 0.00000 0.03580 0.03572 2.80397 R19 2.07756 0.00114 0.00000 0.00138 0.00138 2.07895 R20 2.58602 0.00949 0.00000 0.04311 0.04385 2.62987 R21 2.07690 0.00117 0.00000 0.00218 0.00218 2.07908 R22 2.66304 0.00730 0.00000 0.00097 0.00029 2.66333 R23 2.30738 0.00134 0.00000 -0.00059 -0.00059 2.30679 R24 2.65496 0.00741 0.00000 0.00749 0.00716 2.66212 R25 2.30690 0.00141 0.00000 -0.00033 -0.00033 2.30657 A1 1.98800 -0.00055 0.00000 -0.00400 -0.00421 1.98379 A2 1.95399 -0.00178 0.00000 -0.01844 -0.01864 1.93535 A3 1.81579 0.00417 0.00000 0.03895 0.03914 1.85493 A4 1.93599 0.00043 0.00000 -0.00514 -0.00540 1.93059 A5 1.89347 -0.00154 0.00000 -0.00137 -0.00153 1.89194 A6 1.86776 -0.00053 0.00000 -0.00690 -0.00674 1.86102 A7 1.68204 -0.00021 0.00000 -0.03374 -0.03313 1.64890 A8 2.06276 -0.00030 0.00000 -0.01732 -0.01829 2.04447 A9 2.04507 0.00111 0.00000 0.04400 0.04308 2.08815 A10 1.67375 0.00034 0.00000 -0.00348 -0.00403 1.66973 A11 1.73190 0.00130 0.00000 -0.03405 -0.03299 1.69891 A12 2.09497 -0.00143 0.00000 0.00297 0.00196 2.09693 A13 1.63308 0.00013 0.00000 0.00213 0.00221 1.63528 A14 2.07387 -0.00019 0.00000 -0.02526 -0.02514 2.04873 A15 2.06069 0.00094 0.00000 0.03002 0.02965 2.09034 A16 1.64157 0.00020 0.00000 0.01164 0.01126 1.65283 A17 1.69894 0.00167 0.00000 -0.00114 -0.00059 1.69835 A18 2.10931 -0.00134 0.00000 -0.00876 -0.00865 2.10067 A19 1.98944 -0.00066 0.00000 -0.00569 -0.00606 1.98338 A20 1.93859 0.00058 0.00000 -0.00450 -0.00504 1.93355 A21 1.89216 -0.00164 0.00000 -0.00269 -0.00275 1.88940 A22 1.95546 -0.00188 0.00000 -0.02422 -0.02415 1.93131 A23 1.81359 0.00439 0.00000 0.04748 0.04744 1.86104 A24 1.86496 -0.00057 0.00000 -0.00630 -0.00602 1.85894 A25 1.63651 -0.00125 0.00000 -0.06443 -0.06243 1.57408 A26 1.89841 -0.00044 0.00000 -0.02534 -0.02558 1.87284 A27 1.78314 0.00188 0.00000 -0.02656 -0.02678 1.75636 A28 2.11761 0.00215 0.00000 0.06366 0.06115 2.17876 A29 2.10194 0.00038 0.00000 0.01229 0.00804 2.10998 A30 1.86621 -0.00249 0.00000 0.00106 0.00010 1.86631 A31 1.86887 0.00011 0.00000 0.01156 0.01141 1.88028 A32 1.59724 -0.00131 0.00000 -0.04668 -0.04671 1.55053 A33 1.76463 0.00169 0.00000 -0.02205 -0.02216 1.74247 A34 2.13906 0.00201 0.00000 0.04445 0.04411 2.18317 A35 1.87599 -0.00242 0.00000 -0.00606 -0.00583 1.87015 A36 2.12475 0.00030 0.00000 -0.00508 -0.00685 2.11791 A37 2.06887 0.00315 0.00000 0.03803 0.03498 2.10384 A38 2.07394 -0.00112 0.00000 -0.00599 -0.00668 2.06726 A39 2.13983 -0.00193 0.00000 -0.02823 -0.03095 2.10888 A40 2.07258 -0.00112 0.00000 -0.00537 -0.00586 2.06672 A41 2.06858 0.00312 0.00000 0.03803 0.03478 2.10337 A42 2.14165 -0.00191 0.00000 -0.02949 -0.03238 2.10927 A43 1.88901 0.00298 0.00000 0.01221 0.01140 1.90041 A44 2.37009 -0.00172 0.00000 -0.01476 -0.01531 2.35478 A45 2.02059 -0.00098 0.00000 0.00770 0.00717 2.02777 A46 1.89107 0.00297 0.00000 0.01005 0.00999 1.90105 A47 2.36253 -0.00171 0.00000 -0.00874 -0.00972 2.35281 A48 2.02602 -0.00097 0.00000 0.00406 0.00308 2.02910 A49 1.89438 -0.00059 0.00000 -0.00868 -0.00938 1.88500 D1 -1.19424 -0.00021 0.00000 -0.00692 -0.00639 -1.20063 D2 -2.94316 -0.00042 0.00000 0.01979 0.01970 -2.92346 D3 0.61766 0.00144 0.00000 -0.05422 -0.05431 0.56336 D4 1.01988 -0.00160 0.00000 -0.03313 -0.03263 0.98724 D5 -0.72905 -0.00181 0.00000 -0.00642 -0.00654 -0.73559 D6 2.83178 0.00005 0.00000 -0.08042 -0.08055 2.75123 D7 3.03073 -0.00071 0.00000 -0.02789 -0.02761 3.00312 D8 1.28180 -0.00092 0.00000 -0.00118 -0.00151 1.28029 D9 -1.44055 0.00094 0.00000 -0.07519 -0.07552 -1.51608 D10 -0.02529 0.00018 0.00000 0.02064 0.02035 -0.00493 D11 2.20360 -0.00245 0.00000 -0.02124 -0.02146 2.18214 D12 -2.03556 -0.00380 0.00000 -0.03308 -0.03324 -2.06880 D13 -2.24873 0.00270 0.00000 0.05350 0.05339 -2.19534 D14 -0.01985 0.00007 0.00000 0.01161 0.01157 -0.00828 D15 2.02418 -0.00128 0.00000 -0.00022 -0.00020 2.02398 D16 1.98773 0.00402 0.00000 0.06566 0.06552 2.05325 D17 -2.06657 0.00140 0.00000 0.02377 0.02370 -2.04287 D18 -0.02254 0.00004 0.00000 0.01193 0.01193 -0.01062 D19 -1.10117 -0.00087 0.00000 -0.01614 -0.01608 -1.11725 D20 1.07947 0.00079 0.00000 0.01635 0.01672 1.09618 D21 3.04854 -0.00131 0.00000 -0.00422 -0.00378 3.04475 D22 0.98099 -0.00115 0.00000 -0.04061 -0.04090 0.94009 D23 -3.12156 0.00051 0.00000 -0.00812 -0.00810 -3.12966 D24 -1.15249 -0.00159 0.00000 -0.02868 -0.02860 -1.18109 D25 3.10633 -0.00226 0.00000 -0.04598 -0.04669 3.05964 D26 -0.99622 -0.00060 0.00000 -0.01349 -0.01390 -1.01012 D27 0.97285 -0.00269 0.00000 -0.03406 -0.03440 0.93845 D28 -0.64210 -0.00131 0.00000 0.05222 0.05224 -0.58986 D29 2.47079 0.00206 0.00000 0.17253 0.17418 2.64497 D30 1.14011 -0.00052 0.00000 0.00626 0.00539 1.14551 D31 -2.03018 0.00286 0.00000 0.12657 0.12733 -1.90285 D32 2.92681 0.00029 0.00000 -0.01838 -0.01937 2.90744 D33 -0.24349 0.00366 0.00000 0.10192 0.10257 -0.14092 D34 1.17475 0.00054 0.00000 0.02764 0.02792 1.20266 D35 -1.04544 0.00192 0.00000 0.05966 0.05984 -0.98560 D36 -3.05246 0.00099 0.00000 0.05154 0.05207 -3.00039 D37 2.86099 0.00082 0.00000 0.03900 0.03874 2.89972 D38 0.64080 0.00220 0.00000 0.07102 0.07066 0.71146 D39 -1.36622 0.00127 0.00000 0.06291 0.06289 -1.30333 D40 -0.57537 -0.00159 0.00000 0.02296 0.02240 -0.55297 D41 -2.79556 -0.00021 0.00000 0.05498 0.05432 -2.74123 D42 1.48061 -0.00114 0.00000 0.04687 0.04656 1.52716 D43 -1.11448 -0.00064 0.00000 -0.01036 -0.01017 -1.12466 D44 1.06443 0.00104 0.00000 0.02192 0.02163 1.08606 D45 -3.07577 0.00128 0.00000 0.00151 0.00166 -3.07411 D46 3.08732 -0.00049 0.00000 0.01358 0.01365 3.10097 D47 -1.01696 0.00119 0.00000 0.04586 0.04546 -0.97151 D48 1.12603 0.00144 0.00000 0.02544 0.02548 1.15151 D49 0.96082 0.00058 0.00000 0.02044 0.02036 0.98118 D50 3.13973 0.00225 0.00000 0.05272 0.05216 -3.09129 D51 -1.00046 0.00250 0.00000 0.03230 0.03219 -0.96828 D52 -2.49707 -0.00188 0.00000 -0.15011 -0.15091 -2.64798 D53 0.60967 0.00142 0.00000 -0.03131 -0.03079 0.57888 D54 2.07503 -0.00315 0.00000 -0.15810 -0.15937 1.91566 D55 -1.10141 0.00015 0.00000 -0.03929 -0.03925 -1.14067 D56 0.34351 -0.00412 0.00000 -0.16920 -0.17036 0.17316 D57 -2.83293 -0.00083 0.00000 -0.05040 -0.05024 -2.88317 D58 0.01904 0.00001 0.00000 -0.00294 -0.00295 0.01609 D59 -1.78280 0.00066 0.00000 0.02743 0.02814 -1.75466 D60 1.90299 0.00094 0.00000 -0.02549 -0.02564 1.87734 D61 1.88205 -0.00077 0.00000 -0.07040 -0.07232 1.80974 D62 0.08022 -0.00012 0.00000 -0.04002 -0.04123 0.03899 D63 -2.51718 0.00016 0.00000 -0.09295 -0.09501 -2.61219 D64 -1.89453 -0.00079 0.00000 0.03825 0.03843 -1.85610 D65 2.58682 -0.00013 0.00000 0.06863 0.06951 2.65634 D66 -0.01058 0.00015 0.00000 0.01570 0.01573 0.00516 D67 -2.05625 0.00251 0.00000 0.06349 0.06374 -1.99251 D68 1.18338 -0.00147 0.00000 -0.01064 -0.01008 1.17331 D69 2.45013 0.00268 0.00000 0.15433 0.15328 2.60341 D70 -0.59342 -0.00130 0.00000 0.08020 0.07946 -0.51396 D71 -0.06333 0.00190 0.00000 0.02433 0.02442 -0.03891 D72 -3.10688 -0.00208 0.00000 -0.04979 -0.04939 3.12691 D73 2.03654 -0.00207 0.00000 -0.04847 -0.04899 1.98755 D74 -1.20247 0.00178 0.00000 0.02418 0.02379 -1.17867 D75 0.08068 -0.00208 0.00000 -0.04989 -0.05049 0.03019 D76 3.12485 0.00177 0.00000 0.02275 0.02230 -3.13604 D77 -2.52213 -0.00245 0.00000 -0.12102 -0.12108 -2.64321 D78 0.52205 0.00139 0.00000 -0.04837 -0.04830 0.47375 D79 0.01552 -0.00005 0.00000 -0.01009 -0.01000 0.00552 D80 -3.09610 -0.00366 0.00000 -0.13691 -0.13354 3.05355 D81 3.12077 0.00349 0.00000 0.11522 0.11186 -3.05055 D82 0.00915 -0.00012 0.00000 -0.01160 -0.01167 -0.00252 D83 -0.12118 0.00326 0.00000 0.06634 0.06658 -0.05460 D84 3.09579 0.00039 0.00000 0.01163 0.01064 3.10643 D85 0.11465 -0.00319 0.00000 -0.05666 -0.05680 0.05784 D86 -3.10359 -0.00018 0.00000 0.00038 0.00068 -3.10291 Item Value Threshold Converged? Maximum Force 0.017371 0.000450 NO RMS Force 0.003771 0.000300 NO Maximum Displacement 0.344300 0.001800 NO RMS Displacement 0.050910 0.001200 NO Predicted change in Energy=-5.599459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.393671 0.757221 -0.590272 2 6 0 1.343599 1.359775 0.276273 3 6 0 1.338947 -1.359239 0.288032 4 6 0 2.389126 -0.766896 -0.586976 5 1 0 2.321240 1.149801 -1.637624 6 1 0 3.383172 1.111194 -0.180592 7 1 0 2.305755 -1.166702 -1.630956 8 1 0 3.381400 -1.122223 -0.186043 9 6 0 -0.304626 0.712751 -0.980057 10 1 0 0.062541 1.343217 -1.792652 11 6 0 -0.297328 -0.696738 -0.988319 12 1 0 0.106752 -1.317908 -1.790995 13 1 0 1.121839 -2.431448 0.163804 14 1 0 1.153332 2.436959 0.158911 15 6 0 0.943561 -0.689745 1.445076 16 1 0 0.559319 -1.249098 2.310970 17 6 0 0.949151 0.701903 1.440384 18 1 0 0.567328 1.270558 2.301365 19 6 0 -1.452738 -1.145098 -0.172441 20 6 0 -1.463489 1.134710 -0.150844 21 8 0 -2.158750 -0.012284 0.279904 22 8 0 -1.925964 2.209178 0.197663 23 8 0 -1.908736 -2.229526 0.153438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488833 0.000000 3 C 2.522550 2.719043 0.000000 4 C 1.524127 2.522113 1.489760 0.000000 5 H 1.120852 2.159368 3.311846 2.186822 0.000000 6 H 1.127940 2.104847 3.240602 2.163445 1.803367 7 H 2.189116 3.308527 2.157383 1.121021 2.316563 8 H 2.161323 3.244485 2.110103 1.127658 2.897087 9 C 2.726667 2.171094 2.933006 3.098414 2.742002 10 H 2.687615 2.433482 3.641665 3.364406 2.272259 11 C 3.084463 2.919089 2.178388 2.717174 3.269281 12 H 3.313290 3.601857 2.417098 2.638656 3.319196 13 H 3.514797 3.799368 1.101001 2.222706 4.184381 14 H 2.218386 1.100137 3.802925 3.514003 2.499664 15 C 2.887763 2.393045 1.394025 2.494965 3.845122 16 H 3.975848 3.400192 2.170767 3.461041 4.944741 17 C 2.492641 1.394108 2.393358 2.888094 3.399613 18 H 3.458411 2.170611 3.400696 3.976516 4.313516 19 C 4.311410 3.780903 2.837498 3.882627 4.653625 20 C 3.900420 2.848302 3.777041 4.318444 4.066314 21 O 4.698285 3.761516 3.748098 4.690853 5.009757 22 O 4.624745 3.379009 4.837500 5.300253 4.746504 23 O 5.290034 4.845188 3.364960 4.599904 5.702669 6 7 8 9 10 6 H 0.000000 7 H 2.907437 0.000000 8 H 2.233424 1.801878 0.000000 9 C 3.794437 3.281783 4.193372 0.000000 10 H 3.698535 3.370140 4.435584 1.092067 0.000000 11 C 4.179369 2.722111 3.789159 1.409532 2.222133 12 H 4.385073 2.209997 3.652052 2.224956 2.661493 13 H 4.216936 2.494474 2.634783 3.637198 4.381544 14 H 2.616315 4.185459 4.213200 2.528988 2.488914 15 C 3.440623 3.397798 2.964902 3.066959 3.923266 16 H 4.444436 4.312262 3.770320 3.927609 4.879201 17 C 2.952887 3.842549 3.447975 2.725914 3.413193 18 H 3.756926 4.942217 4.453268 3.440811 4.125660 19 C 5.336379 4.031625 4.834211 2.328520 3.333596 20 C 4.846810 4.657727 5.344898 1.486138 2.251173 21 O 5.673373 4.991580 5.669421 2.356047 3.326712 22 O 5.434664 5.713830 6.278023 2.501011 2.943705 23 O 6.267079 4.698466 5.415432 3.537651 4.520807 11 12 13 14 15 11 C 0.000000 12 H 1.092439 0.000000 13 H 2.520048 2.468119 0.000000 14 H 3.638764 4.358496 4.868511 0.000000 15 C 2.731532 3.401029 2.169556 3.387403 0.000000 16 H 3.453151 4.127429 2.514896 4.309434 1.100131 17 C 3.067329 3.902702 3.387827 2.166629 1.391667 18 H 3.929365 4.864124 4.310626 2.508785 2.171996 19 C 1.483797 2.254238 2.897620 4.442130 2.926765 20 C 2.327122 3.342318 4.415927 2.939311 3.416063 21 O 2.354094 3.335533 4.077757 4.121082 3.382442 22 O 3.536009 4.530677 5.552087 3.087952 4.265439 23 O 2.499936 2.945175 3.037312 5.581431 3.489248 16 17 18 19 20 16 H 0.000000 17 C 2.171703 0.000000 18 H 2.519687 1.100203 0.000000 19 C 3.197892 3.432446 4.004469 0.000000 20 C 3.979299 2.922356 3.186848 2.279935 0.000000 21 O 3.611486 3.393498 3.628152 1.409374 1.408733 22 O 4.754195 3.475992 3.394565 3.407651 1.220583 23 O 3.421619 4.291506 4.795318 1.220703 3.407186 21 22 23 21 O 0.000000 22 O 2.235140 0.000000 23 O 2.234874 4.438958 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390933 0.750362 -0.552055 2 6 0 1.315659 1.362217 0.276223 3 6 0 1.306303 -1.356566 0.312638 4 6 0 2.383853 -0.773653 -0.534996 5 1 0 2.351389 1.133418 -1.604677 6 1 0 3.367925 1.106773 -0.115357 7 1 0 2.332004 -1.182903 -1.577356 8 1 0 3.362752 -1.126595 -0.100483 9 6 0 -0.294161 0.705873 -1.024292 10 1 0 0.098842 1.328379 -1.830918 11 6 0 -0.288865 -0.703641 -1.019467 12 1 0 0.138728 -1.332675 -1.803623 13 1 0 1.091407 -2.429583 0.191573 14 1 0 1.130816 2.438529 0.143237 15 6 0 0.876574 -0.675973 1.450808 16 1 0 0.464978 -1.226858 2.309530 17 6 0 0.884530 0.715565 1.433594 18 1 0 0.477305 1.292592 2.277190 19 6 0 -1.469546 -1.142980 -0.235484 20 6 0 -1.477313 1.136942 -0.235028 21 8 0 -2.187331 -0.005139 0.184560 22 8 0 -1.948575 2.215168 0.089261 23 8 0 -1.937087 -2.223774 0.086083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536133 0.8530924 0.6492938 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 468.0979136663 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000992 0.007607 0.005622 Ang= 1.09 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) = -0.501234985535E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001923399 0.000004230 0.001970648 2 6 -0.006068018 -0.002162342 -0.003137182 3 6 -0.006539021 0.003152616 -0.003740003 4 6 0.002015228 -0.000633117 0.002772093 5 1 -0.000926380 -0.000452704 -0.000108261 6 1 0.000451405 0.000199207 -0.001424305 7 1 -0.000570070 0.000746085 -0.000235633 8 1 0.000245148 -0.000550046 -0.001043336 9 6 0.001700904 -0.003611326 -0.000821741 10 1 0.001587815 0.002013884 0.001232613 11 6 0.002748875 0.002986590 -0.001242610 12 1 -0.000166838 -0.001468903 0.000591582 13 1 0.003084545 -0.001212253 0.001576008 14 1 0.002000055 0.001591970 0.000780404 15 6 0.005576611 -0.006881475 0.001048550 16 1 -0.003291573 0.000297368 -0.000872695 17 6 0.004532095 0.006260753 0.001090747 18 1 -0.003093356 -0.000365892 -0.000785786 19 6 -0.003309702 -0.001191933 -0.000582478 20 6 -0.002756469 0.001332954 -0.000956300 21 8 0.000889448 0.000002982 0.003586358 22 8 -0.000088423 -0.000013870 0.000157516 23 8 0.000054323 -0.000044778 0.000143812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881475 RMS 0.002433346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630528 RMS 0.000781482 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05330 0.00193 0.00249 0.00563 0.00977 Eigenvalues --- 0.01168 0.01343 0.01466 0.01907 0.02199 Eigenvalues --- 0.02264 0.02618 0.02800 0.03305 0.03597 Eigenvalues --- 0.03675 0.03771 0.04173 0.04214 0.04464 Eigenvalues --- 0.04514 0.04616 0.04865 0.05263 0.06309 Eigenvalues --- 0.06410 0.07384 0.07744 0.08061 0.08105 Eigenvalues --- 0.08979 0.10181 0.10436 0.10651 0.12483 Eigenvalues --- 0.13793 0.15708 0.17003 0.18054 0.28151 Eigenvalues --- 0.31869 0.32325 0.32448 0.33050 0.36287 Eigenvalues --- 0.36401 0.37581 0.39667 0.39739 0.40162 Eigenvalues --- 0.41827 0.42142 0.42301 0.42721 0.44389 Eigenvalues --- 0.46222 0.49254 0.52456 0.54623 0.67574 Eigenvalues --- 0.75262 1.19519 1.20745 Eigenvectors required to have negative eigenvalues: R5 R9 D29 D63 D52 1 0.55366 0.53395 0.15144 -0.15119 -0.14914 D65 D69 D77 D28 D53 1 0.14641 0.14357 -0.13907 0.12635 -0.12438 RFO step: Lambda0=6.802824772D-07 Lambda=-2.32631498D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02482874 RMS(Int)= 0.00061221 Iteration 2 RMS(Cart)= 0.00057374 RMS(Int)= 0.00022890 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81349 0.00108 0.00000 0.00698 0.00700 2.82049 R2 2.88018 0.00054 0.00000 -0.00139 -0.00151 2.87868 R3 2.11810 0.00000 0.00000 0.00216 0.00216 2.12026 R4 2.13150 -0.00006 0.00000 -0.00382 -0.00382 2.12768 R5 4.10277 -0.00153 0.00000 -0.07808 -0.07807 4.02470 R6 2.07896 0.00113 0.00000 0.00567 0.00567 2.08463 R7 2.63448 -0.00080 0.00000 -0.00037 -0.00031 2.63417 R8 2.81524 0.00036 0.00000 0.00054 0.00043 2.81566 R9 4.11656 -0.00025 0.00000 0.01399 0.01398 4.13054 R10 2.08059 0.00039 0.00000 0.00185 0.00185 2.08244 R11 2.63432 -0.00139 0.00000 -0.00545 -0.00540 2.62892 R12 2.11842 0.00000 0.00000 0.00192 0.00192 2.12034 R13 2.13096 0.00002 0.00000 -0.00216 -0.00216 2.12881 R14 2.06371 0.00078 0.00000 0.00493 0.00493 2.06864 R15 2.66363 -0.00084 0.00000 -0.00684 -0.00683 2.65680 R16 2.80839 0.00274 0.00000 0.01021 0.01016 2.81856 R17 2.06441 0.00034 0.00000 0.00033 0.00033 2.06474 R18 2.80397 0.00310 0.00000 0.00753 0.00757 2.81154 R19 2.07895 0.00031 0.00000 -0.00004 -0.00004 2.07890 R20 2.62987 0.00463 0.00000 0.01379 0.01390 2.64377 R21 2.07908 0.00027 0.00000 -0.00053 -0.00053 2.07855 R22 2.66333 0.00069 0.00000 0.00124 0.00127 2.66460 R23 2.30679 0.00006 0.00000 -0.00048 -0.00048 2.30632 R24 2.66212 0.00075 0.00000 -0.00157 -0.00160 2.66052 R25 2.30657 0.00007 0.00000 -0.00040 -0.00040 2.30616 A1 1.98379 0.00007 0.00000 -0.00197 -0.00190 1.98188 A2 1.93535 -0.00044 0.00000 -0.01327 -0.01343 1.92192 A3 1.85493 0.00081 0.00000 0.01792 0.01781 1.87274 A4 1.93059 -0.00028 0.00000 -0.00960 -0.00989 1.92070 A5 1.89194 0.00000 0.00000 0.00939 0.00935 1.90129 A6 1.86102 -0.00012 0.00000 -0.00051 -0.00036 1.86066 A7 1.64890 0.00022 0.00000 0.01560 0.01564 1.66454 A8 2.04447 -0.00007 0.00000 -0.01599 -0.01697 2.02750 A9 2.08815 -0.00003 0.00000 0.00061 0.00050 2.08865 A10 1.66973 0.00047 0.00000 0.04222 0.04249 1.71222 A11 1.69891 -0.00012 0.00000 -0.00026 -0.00027 1.69864 A12 2.09693 -0.00010 0.00000 -0.00453 -0.00529 2.09165 A13 1.63528 0.00031 0.00000 0.00855 0.00853 1.64382 A14 2.04873 -0.00023 0.00000 -0.01303 -0.01364 2.03510 A15 2.09034 0.00023 0.00000 0.00475 0.00480 2.09514 A16 1.65283 0.00087 0.00000 0.04454 0.04474 1.69757 A17 1.69835 -0.00013 0.00000 -0.01544 -0.01538 1.68297 A18 2.10067 -0.00033 0.00000 -0.00339 -0.00360 2.09707 A19 1.98338 0.00009 0.00000 -0.00152 -0.00154 1.98184 A20 1.93355 -0.00053 0.00000 -0.01198 -0.01213 1.92142 A21 1.88940 0.00026 0.00000 0.01235 0.01238 1.90179 A22 1.93131 -0.00025 0.00000 -0.00578 -0.00589 1.92541 A23 1.86104 0.00058 0.00000 0.00960 0.00953 1.87057 A24 1.85894 -0.00011 0.00000 -0.00119 -0.00110 1.85784 A25 1.57408 -0.00106 0.00000 -0.01981 -0.01995 1.55413 A26 1.87284 0.00071 0.00000 0.01489 0.01486 1.88770 A27 1.75636 -0.00012 0.00000 0.00208 0.00211 1.75847 A28 2.17876 0.00048 0.00000 0.01496 0.01512 2.19387 A29 2.10998 -0.00016 0.00000 -0.01281 -0.01277 2.09720 A30 1.86631 -0.00003 0.00000 -0.00024 -0.00044 1.86587 A31 1.88028 0.00004 0.00000 -0.01011 -0.01010 1.87019 A32 1.55053 -0.00034 0.00000 -0.00884 -0.00871 1.54182 A33 1.74247 0.00011 0.00000 0.00300 0.00303 1.74550 A34 2.18317 0.00040 0.00000 0.01958 0.01958 2.20275 A35 1.87015 -0.00002 0.00000 0.00082 0.00072 1.87087 A36 2.11791 -0.00028 0.00000 -0.01272 -0.01277 2.10513 A37 2.10384 0.00043 0.00000 0.00428 0.00318 2.10703 A38 2.06726 -0.00035 0.00000 -0.00321 -0.00331 2.06394 A39 2.10888 -0.00020 0.00000 -0.00645 -0.00750 2.10138 A40 2.06672 -0.00054 0.00000 -0.00472 -0.00472 2.06200 A41 2.10337 0.00060 0.00000 0.00495 0.00393 2.10729 A42 2.10927 -0.00018 0.00000 -0.00573 -0.00669 2.10258 A43 1.90041 0.00012 0.00000 0.00085 0.00064 1.90105 A44 2.35478 -0.00003 0.00000 -0.00057 -0.00048 2.35430 A45 2.02777 -0.00007 0.00000 -0.00010 -0.00002 2.02775 A46 1.90105 0.00027 0.00000 0.00148 0.00113 1.90219 A47 2.35281 0.00005 0.00000 -0.00224 -0.00210 2.35071 A48 2.02910 -0.00031 0.00000 0.00100 0.00114 2.03024 A49 1.88500 -0.00027 0.00000 0.00004 -0.00035 1.88465 D1 -1.20063 0.00047 0.00000 -0.00022 -0.00018 -1.20081 D2 -2.92346 -0.00016 0.00000 -0.05387 -0.05353 -2.97699 D3 0.56336 0.00046 0.00000 0.00888 0.00895 0.57231 D4 0.98724 -0.00020 0.00000 -0.02535 -0.02536 0.96188 D5 -0.73559 -0.00084 0.00000 -0.07900 -0.07870 -0.81429 D6 2.75123 -0.00022 0.00000 -0.01625 -0.01623 2.73500 D7 3.00312 -0.00011 0.00000 -0.02259 -0.02273 2.98040 D8 1.28029 -0.00075 0.00000 -0.07625 -0.07607 1.20422 D9 -1.51608 -0.00013 0.00000 -0.01349 -0.01359 -1.52967 D10 -0.00493 0.00007 0.00000 -0.00264 -0.00263 -0.00757 D11 2.18214 -0.00062 0.00000 -0.02120 -0.02121 2.16092 D12 -2.06880 -0.00089 0.00000 -0.02205 -0.02213 -2.09092 D13 -2.19534 0.00082 0.00000 0.02440 0.02441 -2.17093 D14 -0.00828 0.00014 0.00000 0.00583 0.00583 -0.00244 D15 2.02398 -0.00013 0.00000 0.00499 0.00492 2.02890 D16 2.05325 0.00113 0.00000 0.02487 0.02496 2.07821 D17 -2.04287 0.00044 0.00000 0.00631 0.00638 -2.03649 D18 -0.01062 0.00017 0.00000 0.00546 0.00547 -0.00515 D19 -1.11725 -0.00061 0.00000 -0.00991 -0.00993 -1.12717 D20 1.09618 -0.00034 0.00000 0.00193 0.00191 1.09809 D21 3.04475 -0.00019 0.00000 0.00737 0.00724 3.05199 D22 0.94009 -0.00058 0.00000 -0.01778 -0.01758 0.92251 D23 -3.12966 -0.00031 0.00000 -0.00594 -0.00575 -3.13541 D24 -1.18109 -0.00016 0.00000 -0.00050 -0.00042 -1.18151 D25 3.05964 -0.00061 0.00000 -0.01355 -0.01353 3.04611 D26 -1.01012 -0.00034 0.00000 -0.00171 -0.00170 -1.01182 D27 0.93845 -0.00019 0.00000 0.00373 0.00363 0.94208 D28 -0.58986 -0.00028 0.00000 -0.00856 -0.00862 -0.59848 D29 2.64497 0.00116 0.00000 0.05845 0.05848 2.70345 D30 1.14551 -0.00010 0.00000 0.00971 0.00969 1.15519 D31 -1.90285 0.00134 0.00000 0.07672 0.07678 -1.82607 D32 2.90744 0.00035 0.00000 0.05834 0.05842 2.96586 D33 -0.14092 0.00179 0.00000 0.12534 0.12552 -0.01540 D34 1.20266 -0.00066 0.00000 -0.01658 -0.01661 1.18605 D35 -0.98560 0.00018 0.00000 0.00528 0.00533 -0.98027 D36 -3.00039 0.00011 0.00000 0.00426 0.00434 -2.99605 D37 2.89972 0.00046 0.00000 0.03676 0.03651 2.93623 D38 0.71146 0.00130 0.00000 0.05861 0.05845 0.76990 D39 -1.30333 0.00123 0.00000 0.05759 0.05746 -1.24587 D40 -0.55297 -0.00073 0.00000 -0.00449 -0.00460 -0.55757 D41 -2.74123 0.00011 0.00000 0.01737 0.01734 -2.72389 D42 1.52716 0.00004 0.00000 0.01635 0.01636 1.54352 D43 -1.12466 0.00022 0.00000 0.00884 0.00888 -1.11578 D44 1.08606 0.00053 0.00000 0.02427 0.02445 1.11050 D45 -3.07411 0.00018 0.00000 0.00987 0.01002 -3.06409 D46 3.10097 0.00032 0.00000 0.01572 0.01546 3.11642 D47 -0.97151 0.00062 0.00000 0.03115 0.03102 -0.94049 D48 1.15151 0.00028 0.00000 0.01675 0.01660 1.16811 D49 0.98118 0.00050 0.00000 0.01295 0.01298 0.99416 D50 -3.09129 0.00080 0.00000 0.02838 0.02854 -3.06275 D51 -0.96828 0.00046 0.00000 0.01398 0.01412 -0.95416 D52 -2.64798 -0.00099 0.00000 -0.06793 -0.06795 -2.71593 D53 0.57888 0.00061 0.00000 0.00377 0.00384 0.58272 D54 1.91566 -0.00131 0.00000 -0.06975 -0.06973 1.84593 D55 -1.14067 0.00028 0.00000 0.00195 0.00205 -1.13861 D56 0.17316 -0.00219 0.00000 -0.11208 -0.11224 0.06092 D57 -2.88317 -0.00059 0.00000 -0.04038 -0.04046 -2.92363 D58 0.01609 -0.00004 0.00000 -0.00657 -0.00653 0.00956 D59 -1.75466 0.00018 0.00000 0.00373 0.00389 -1.75077 D60 1.87734 0.00009 0.00000 -0.00705 -0.00702 1.87033 D61 1.80974 -0.00065 0.00000 -0.01368 -0.01365 1.79609 D62 0.03899 -0.00042 0.00000 -0.00338 -0.00323 0.03576 D63 -2.61219 -0.00052 0.00000 -0.01416 -0.01414 -2.62633 D64 -1.85610 -0.00019 0.00000 -0.01500 -0.01497 -1.87107 D65 2.65634 0.00003 0.00000 -0.00471 -0.00455 2.65178 D66 0.00516 -0.00006 0.00000 -0.01549 -0.01546 -0.01030 D67 -1.99251 0.00003 0.00000 0.02291 0.02301 -1.96950 D68 1.17331 -0.00086 0.00000 0.00981 0.00987 1.18318 D69 2.60341 0.00141 0.00000 0.04859 0.04862 2.65203 D70 -0.51396 0.00052 0.00000 0.03548 0.03548 -0.47849 D71 -0.03891 0.00075 0.00000 0.03998 0.04002 0.00111 D72 3.12691 -0.00015 0.00000 0.02687 0.02687 -3.12940 D73 1.98755 -0.00057 0.00000 -0.02348 -0.02348 1.96407 D74 -1.17867 0.00035 0.00000 -0.01383 -0.01388 -1.19256 D75 0.03019 -0.00065 0.00000 -0.01390 -0.01390 0.01629 D76 -3.13604 0.00027 0.00000 -0.00425 -0.00430 -3.14034 D77 -2.64321 -0.00097 0.00000 -0.03499 -0.03479 -2.67800 D78 0.47375 -0.00005 0.00000 -0.02534 -0.02519 0.44856 D79 0.00552 -0.00008 0.00000 0.00337 0.00343 0.00896 D80 3.05355 -0.00148 0.00000 -0.06328 -0.06289 2.99066 D81 -3.05055 0.00149 0.00000 0.07474 0.07443 -2.97612 D82 -0.00252 0.00009 0.00000 0.00810 0.00811 0.00559 D83 -0.05460 0.00113 0.00000 0.03904 0.03907 -0.01553 D84 3.10643 0.00041 0.00000 0.03144 0.03150 3.13793 D85 0.05784 -0.00116 0.00000 -0.04874 -0.04873 0.00911 D86 -3.10291 -0.00045 0.00000 -0.03843 -0.03836 -3.14127 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.151379 0.001800 NO RMS Displacement 0.024855 0.001200 NO Predicted change in Energy=-1.309259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.396243 0.756513 -0.593894 2 6 0 1.328109 1.351401 0.262185 3 6 0 1.352414 -1.363534 0.283742 4 6 0 2.405208 -0.766767 -0.585482 5 1 0 2.302889 1.134789 -1.646066 6 1 0 3.384382 1.129864 -0.204174 7 1 0 2.313843 -1.158503 -1.632935 8 1 0 3.400013 -1.124872 -0.196686 9 6 0 -0.290532 0.711879 -0.965403 10 1 0 0.084544 1.358441 -1.765149 11 6 0 -0.298467 -0.693910 -0.982695 12 1 0 0.094678 -1.331843 -1.777859 13 1 0 1.179640 -2.446615 0.176762 14 1 0 1.176492 2.439729 0.164886 15 6 0 0.942978 -0.701088 1.436509 16 1 0 0.496166 -1.255831 2.274876 17 6 0 0.935178 0.697893 1.429067 18 1 0 0.487222 1.257588 2.263277 19 6 0 -1.454043 -1.137366 -0.157134 20 6 0 -1.454365 1.142052 -0.137713 21 8 0 -2.134532 -0.000444 0.325120 22 8 0 -1.919223 2.220344 0.194697 23 8 0 -1.919737 -2.219360 0.162116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492539 0.000000 3 C 2.520798 2.715129 0.000000 4 C 1.523329 2.522958 1.489985 0.000000 5 H 1.121995 2.153727 3.296844 2.179730 0.000000 6 H 1.125918 2.120101 3.253304 2.168268 1.802416 7 H 2.180294 3.295871 2.154074 1.122035 2.293356 8 H 2.169087 3.261177 2.116703 1.126517 2.900078 9 C 2.712705 2.129779 2.926939 3.098023 2.714404 10 H 2.660470 2.378358 3.635188 3.360595 2.232768 11 C 3.084858 2.894611 2.185787 2.733668 3.248269 12 H 3.325688 3.589280 2.415181 2.660755 3.313282 13 H 3.511988 3.801877 1.101981 2.214706 4.172631 14 H 2.212861 1.103138 3.809184 3.514884 2.500237 15 C 2.891214 2.395845 1.391167 2.496173 3.836935 16 H 3.986184 3.397162 2.170110 3.473510 4.934886 17 C 2.496100 1.393944 2.394856 2.892165 3.393811 18 H 3.472588 2.172617 3.396674 3.986491 4.312156 19 C 4.313031 3.756349 2.849864 3.900595 4.636178 20 C 3.896655 2.818848 3.785973 4.329017 4.048720 21 O 4.684601 3.717705 3.744131 4.693153 4.986485 22 O 4.624707 3.362258 4.853423 5.313399 4.732131 23 O 5.296701 4.827924 3.384406 4.623210 5.687741 6 7 8 9 10 6 H 0.000000 7 H 2.902418 0.000000 8 H 2.254802 1.801030 0.000000 9 C 3.776132 3.275164 4.193412 0.000000 10 H 3.657570 3.364857 4.429363 1.094677 0.000000 11 C 4.182776 2.731817 3.805560 1.405919 2.229592 12 H 4.399845 2.230638 3.669903 2.232772 2.690333 13 H 4.218673 2.494124 2.610848 3.666338 4.410069 14 H 2.593593 4.180072 4.216771 2.532820 2.467097 15 C 3.464777 3.392638 2.980594 3.047491 3.902458 16 H 4.492106 4.310964 3.815508 3.871716 4.829664 17 C 2.975344 3.837027 3.470007 2.689990 3.370892 18 H 3.807646 4.935029 4.495763 3.365572 4.049758 19 C 5.343491 4.046654 4.854234 2.329542 3.343953 20 C 4.839218 4.661291 5.357929 1.491517 2.250247 21 O 5.658282 4.996311 5.671667 2.360760 3.337678 22 O 5.429223 5.716266 6.295865 2.504781 2.932397 23 O 6.283720 4.719197 5.443012 3.538046 4.531241 11 12 13 14 15 11 C 0.000000 12 H 1.092614 0.000000 13 H 2.569263 2.498079 0.000000 14 H 3.648581 4.378280 4.886360 0.000000 15 C 2.719151 3.383729 2.165604 3.396510 0.000000 16 H 3.399848 4.073283 2.507427 4.309532 1.100109 17 C 3.045585 3.887240 3.393517 2.165728 1.399022 18 H 3.868073 4.815602 4.307448 2.505154 2.174321 19 C 1.487804 2.250135 2.960052 4.451856 2.911313 20 C 2.328273 3.348099 4.462669 2.949057 3.409193 21 O 2.358476 3.341335 4.121832 4.116188 3.346215 22 O 3.536379 4.534843 5.602123 3.103622 4.274231 23 O 2.503218 2.934119 3.107732 5.594081 3.482006 16 17 18 19 20 16 H 0.000000 17 C 2.173743 0.000000 18 H 2.513461 1.099923 0.000000 19 C 3.119619 3.404789 3.919528 0.000000 20 C 3.921097 2.891711 3.089962 2.279502 0.000000 21 O 3.506867 3.336090 3.494666 1.410044 1.407885 22 O 4.716465 3.462533 3.316157 3.407990 1.220370 23 O 3.350930 4.273882 4.722022 1.220451 3.406693 21 22 23 21 O 0.000000 22 O 2.235010 0.000000 23 O 2.235239 4.439823 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.390463 0.771188 -0.529720 2 6 0 1.283545 1.361348 0.279056 3 6 0 1.325567 -1.353266 0.311179 4 6 0 2.409526 -0.751956 -0.515571 5 1 0 2.338414 1.145393 -1.586193 6 1 0 3.358928 1.152712 -0.100528 7 1 0 2.364554 -1.147711 -1.564531 8 1 0 3.389711 -1.101823 -0.084445 9 6 0 -0.278140 0.706532 -1.012577 10 1 0 0.125471 1.353113 -1.798293 11 6 0 -0.275697 -0.699327 -1.025227 12 1 0 0.154592 -1.337061 -1.801084 13 1 0 1.164837 -2.437872 0.200920 14 1 0 1.128645 2.448266 0.171694 15 6 0 0.863940 -0.689976 1.443562 16 1 0 0.386420 -1.245118 2.264557 17 6 0 0.846855 0.708884 1.430869 18 1 0 0.360714 1.268125 2.243733 19 6 0 -1.461581 -1.148192 -0.246921 20 6 0 -1.478357 1.131219 -0.235569 21 8 0 -2.169352 -0.014510 0.202579 22 8 0 -1.964047 2.207298 0.073401 23 8 0 -1.932728 -2.232382 0.056482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581230 0.8563934 0.6498402 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 468.4984014890 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002524 0.003801 -0.003252 Ang= -0.64 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) = -0.513567802700E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289585 0.000044143 0.000843799 2 6 0.000861609 0.000314215 -0.000994046 3 6 -0.002326389 0.000481833 -0.003128317 4 6 0.000420906 -0.000022916 0.000851778 5 1 0.000004906 -0.000062420 -0.000049078 6 1 0.000156692 0.000158069 -0.000253530 7 1 -0.000263296 0.000044948 -0.000009633 8 1 0.000140160 -0.000020087 -0.000301760 9 6 -0.000674557 0.003890121 -0.001340837 10 1 -0.000308894 -0.000074085 0.000203642 11 6 0.001539411 -0.004157636 0.001207139 12 1 0.000033692 -0.000136755 0.000236112 13 1 0.000850209 -0.000205050 0.000376636 14 1 0.000172462 -0.000246667 0.000062913 15 6 0.000312061 0.003002067 0.001208637 16 1 -0.000534876 0.000065917 0.000129826 17 6 0.000657782 -0.003147343 0.000974853 18 1 -0.000541090 -0.000037564 0.000138050 19 6 -0.000394700 0.000397746 -0.000932141 20 6 -0.000057343 -0.000203722 -0.000302399 21 8 0.000429149 -0.000142973 0.001013529 22 8 -0.000127398 0.000153433 -0.000018995 23 8 -0.000060910 -0.000095273 0.000083823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157636 RMS 0.001103830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002753103 RMS 0.000405127 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05343 0.00195 0.00269 0.00689 0.00932 Eigenvalues --- 0.01169 0.01328 0.01389 0.01911 0.02194 Eigenvalues --- 0.02239 0.02615 0.02798 0.03320 0.03627 Eigenvalues --- 0.03668 0.03749 0.04171 0.04231 0.04478 Eigenvalues --- 0.04493 0.04616 0.04879 0.05275 0.06308 Eigenvalues --- 0.06435 0.07383 0.07741 0.08058 0.08102 Eigenvalues --- 0.08960 0.10073 0.10156 0.10505 0.12469 Eigenvalues --- 0.13775 0.15686 0.16959 0.18042 0.28169 Eigenvalues --- 0.31855 0.32325 0.32448 0.33050 0.36287 Eigenvalues --- 0.36397 0.37546 0.39635 0.39721 0.40157 Eigenvalues --- 0.41825 0.42161 0.42299 0.42716 0.44350 Eigenvalues --- 0.46210 0.49235 0.52535 0.54617 0.67583 Eigenvalues --- 0.75253 1.19513 1.20745 Eigenvectors required to have negative eigenvalues: R5 R9 D63 D65 D29 1 0.56116 0.53120 -0.15095 0.14833 0.14443 D52 D69 D77 D28 D53 1 -0.14144 0.13746 -0.13361 0.12670 -0.12412 RFO step: Lambda0=2.118496463D-05 Lambda=-5.76215431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02123112 RMS(Int)= 0.00037749 Iteration 2 RMS(Cart)= 0.00038038 RMS(Int)= 0.00021214 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82049 -0.00043 0.00000 -0.00711 -0.00717 2.81332 R2 2.87868 0.00009 0.00000 -0.00142 -0.00130 2.87738 R3 2.12026 0.00002 0.00000 0.00113 0.00113 2.12139 R4 2.12768 0.00010 0.00000 0.00065 0.00065 2.12833 R5 4.02470 0.00055 0.00000 0.12562 0.12561 4.15031 R6 2.08463 -0.00027 0.00000 -0.00275 -0.00275 2.08187 R7 2.63417 0.00129 0.00000 -0.00420 -0.00423 2.62994 R8 2.81566 -0.00007 0.00000 0.00442 0.00457 2.82023 R9 4.13054 -0.00141 0.00000 -0.11888 -0.11895 4.01159 R10 2.08244 0.00003 0.00000 0.00247 0.00247 2.08491 R11 2.62892 0.00142 0.00000 0.00874 0.00879 2.63771 R12 2.12034 0.00001 0.00000 0.00072 0.00072 2.12106 R13 2.12881 0.00003 0.00000 -0.00172 -0.00172 2.12708 R14 2.06864 -0.00030 0.00000 -0.00593 -0.00593 2.06271 R15 2.65680 0.00275 0.00000 0.00500 0.00500 2.66180 R16 2.81856 -0.00006 0.00000 -0.00668 -0.00656 2.81200 R17 2.06474 -0.00008 0.00000 0.00318 0.00318 2.06792 R18 2.81154 -0.00015 0.00000 0.00784 0.00780 2.81934 R19 2.07890 0.00028 0.00000 0.00055 0.00055 2.07945 R20 2.64377 -0.00245 0.00000 -0.00180 -0.00179 2.64198 R21 2.07855 0.00031 0.00000 0.00151 0.00151 2.08006 R22 2.66460 0.00028 0.00000 -0.00560 -0.00575 2.65884 R23 2.30632 0.00013 0.00000 0.00015 0.00015 2.30647 R24 2.66052 0.00037 0.00000 0.00410 0.00404 2.66455 R25 2.30616 0.00018 0.00000 0.00056 0.00056 2.30672 A1 1.98188 -0.00004 0.00000 -0.00054 -0.00052 1.98136 A2 1.92192 0.00001 0.00000 -0.00016 -0.00018 1.92174 A3 1.87274 0.00011 0.00000 0.00235 0.00235 1.87508 A4 1.92070 0.00004 0.00000 -0.00292 -0.00291 1.91778 A5 1.90129 -0.00003 0.00000 0.00467 0.00465 1.90594 A6 1.86066 -0.00009 0.00000 -0.00338 -0.00337 1.85729 A7 1.66454 0.00018 0.00000 -0.02088 -0.02087 1.64367 A8 2.02750 0.00007 0.00000 0.00342 0.00324 2.03074 A9 2.08865 -0.00016 0.00000 0.00954 0.00900 2.09764 A10 1.71222 -0.00015 0.00000 -0.00202 -0.00200 1.71022 A11 1.69864 0.00003 0.00000 -0.01890 -0.01865 1.67998 A12 2.09165 0.00006 0.00000 0.00424 0.00393 2.09558 A13 1.64382 0.00032 0.00000 0.03131 0.03139 1.67521 A14 2.03510 0.00004 0.00000 -0.01087 -0.01220 2.02290 A15 2.09514 -0.00030 0.00000 -0.00777 -0.00859 2.08655 A16 1.69757 -0.00013 0.00000 0.02966 0.02991 1.72748 A17 1.68297 0.00025 0.00000 0.01449 0.01463 1.69760 A18 2.09707 0.00010 0.00000 -0.00800 -0.00911 2.08796 A19 1.98184 0.00000 0.00000 -0.00031 -0.00009 1.98176 A20 1.92142 0.00017 0.00000 -0.00419 -0.00431 1.91711 A21 1.90179 -0.00021 0.00000 0.00307 0.00301 1.90480 A22 1.92541 -0.00022 0.00000 -0.00605 -0.00613 1.91928 A23 1.87057 0.00027 0.00000 0.00696 0.00688 1.87745 A24 1.85784 -0.00001 0.00000 0.00108 0.00113 1.85897 A25 1.55413 0.00034 0.00000 -0.01251 -0.01212 1.54201 A26 1.88770 -0.00072 0.00000 -0.02219 -0.02239 1.86531 A27 1.75847 0.00025 0.00000 -0.01722 -0.01723 1.74124 A28 2.19387 0.00021 0.00000 0.01506 0.01441 2.20828 A29 2.09720 0.00007 0.00000 0.00938 0.00876 2.10597 A30 1.86587 -0.00021 0.00000 0.00312 0.00283 1.86870 A31 1.87019 0.00002 0.00000 0.01981 0.01957 1.88975 A32 1.54182 -0.00005 0.00000 0.01254 0.01267 1.55449 A33 1.74550 0.00022 0.00000 0.00232 0.00242 1.74792 A34 2.20275 0.00017 0.00000 -0.00467 -0.00515 2.19760 A35 1.87087 -0.00036 0.00000 -0.00552 -0.00550 1.86537 A36 2.10513 0.00013 0.00000 -0.00709 -0.00733 2.09781 A37 2.10703 0.00010 0.00000 0.00024 0.00002 2.10705 A38 2.06394 0.00014 0.00000 -0.00285 -0.00255 2.06139 A39 2.10138 -0.00025 0.00000 0.00048 0.00028 2.10166 A40 2.06200 0.00027 0.00000 0.00061 0.00084 2.06284 A41 2.10729 0.00004 0.00000 -0.00029 -0.00043 2.10686 A42 2.10258 -0.00033 0.00000 -0.00219 -0.00236 2.10022 A43 1.90105 0.00017 0.00000 0.00237 0.00224 1.90330 A44 2.35430 -0.00003 0.00000 -0.00425 -0.00420 2.35010 A45 2.02775 -0.00013 0.00000 0.00192 0.00198 2.02973 A46 1.90219 0.00001 0.00000 0.00068 0.00078 1.90297 A47 2.35071 0.00001 0.00000 0.00349 0.00344 2.35415 A48 2.03024 -0.00002 0.00000 -0.00419 -0.00424 2.02600 A49 1.88465 0.00040 0.00000 -0.00010 -0.00032 1.88433 D1 -1.20081 -0.00018 0.00000 0.01021 0.01018 -1.19063 D2 -2.97699 -0.00011 0.00000 0.02270 0.02270 -2.95429 D3 0.57231 -0.00007 0.00000 -0.02243 -0.02246 0.54985 D4 0.96188 -0.00015 0.00000 0.00585 0.00584 0.96772 D5 -0.81429 -0.00008 0.00000 0.01834 0.01835 -0.79594 D6 2.73500 -0.00004 0.00000 -0.02679 -0.02681 2.70820 D7 2.98040 -0.00019 0.00000 0.00307 0.00305 2.98345 D8 1.20422 -0.00012 0.00000 0.01556 0.01557 1.21979 D9 -1.52967 -0.00007 0.00000 -0.02957 -0.02959 -1.55926 D10 -0.00757 0.00010 0.00000 0.02896 0.02895 0.02138 D11 2.16092 -0.00005 0.00000 0.01751 0.01752 2.17845 D12 -2.09092 -0.00009 0.00000 0.01822 0.01819 -2.07273 D13 -2.17093 0.00008 0.00000 0.03182 0.03181 -2.13912 D14 -0.00244 -0.00007 0.00000 0.02037 0.02038 0.01794 D15 2.02890 -0.00011 0.00000 0.02108 0.02105 2.04994 D16 2.07821 0.00019 0.00000 0.03483 0.03483 2.11304 D17 -2.03649 0.00004 0.00000 0.02339 0.02341 -2.01308 D18 -0.00515 -0.00001 0.00000 0.02409 0.02407 0.01892 D19 -1.12717 -0.00013 0.00000 0.01294 0.01288 -1.11429 D20 1.09809 0.00006 0.00000 0.01903 0.01887 1.11696 D21 3.05199 -0.00030 0.00000 0.00759 0.00773 3.05971 D22 0.92251 -0.00006 0.00000 0.01171 0.01163 0.93415 D23 -3.13541 0.00014 0.00000 0.01781 0.01763 -3.11778 D24 -1.18151 -0.00022 0.00000 0.00636 0.00648 -1.17503 D25 3.04611 -0.00002 0.00000 0.01098 0.01078 3.05689 D26 -1.01182 0.00018 0.00000 0.01707 0.01678 -0.99504 D27 0.94208 -0.00019 0.00000 0.00563 0.00563 0.94771 D28 -0.59848 -0.00009 0.00000 0.01422 0.01426 -0.58422 D29 2.70345 0.00008 0.00000 0.02761 0.02764 2.73109 D30 1.15519 0.00011 0.00000 -0.01946 -0.01956 1.13563 D31 -1.82607 0.00027 0.00000 -0.00607 -0.00617 -1.83224 D32 2.96586 -0.00003 0.00000 -0.03245 -0.03248 2.93338 D33 -0.01540 0.00013 0.00000 -0.01906 -0.01909 -0.03449 D34 1.18605 0.00036 0.00000 0.00816 0.00816 1.19421 D35 -0.98027 0.00030 0.00000 0.01862 0.01861 -0.96167 D36 -2.99605 0.00028 0.00000 0.01660 0.01664 -2.97941 D37 2.93623 0.00038 0.00000 0.05625 0.05605 2.99228 D38 0.76990 0.00032 0.00000 0.06671 0.06650 0.83640 D39 -1.24587 0.00030 0.00000 0.06469 0.06453 -1.18134 D40 -0.55757 -0.00007 0.00000 -0.02619 -0.02608 -0.58364 D41 -2.72389 -0.00013 0.00000 -0.01573 -0.01563 -2.73952 D42 1.54352 -0.00015 0.00000 -0.01775 -0.01759 1.52593 D43 -1.11578 0.00004 0.00000 0.02163 0.02174 -1.09404 D44 1.11050 0.00020 0.00000 0.02524 0.02537 1.13587 D45 -3.06409 0.00034 0.00000 0.02054 0.02055 -3.04354 D46 3.11642 -0.00004 0.00000 0.02260 0.02252 3.13895 D47 -0.94049 0.00012 0.00000 0.02621 0.02616 -0.91433 D48 1.16811 0.00026 0.00000 0.02151 0.02133 1.18944 D49 0.99416 -0.00017 0.00000 0.02142 0.02159 1.01574 D50 -3.06275 -0.00001 0.00000 0.02502 0.02522 -3.03753 D51 -0.95416 0.00013 0.00000 0.02033 0.02040 -0.93376 D52 -2.71593 0.00002 0.00000 0.00237 0.00226 -2.71366 D53 0.58272 0.00008 0.00000 0.01768 0.01761 0.60032 D54 1.84593 -0.00044 0.00000 -0.04151 -0.04148 1.80445 D55 -1.13861 -0.00038 0.00000 -0.02620 -0.02614 -1.16475 D56 0.06092 -0.00046 0.00000 -0.08359 -0.08355 -0.02263 D57 -2.92363 -0.00040 0.00000 -0.06828 -0.06820 -2.99183 D58 0.00956 0.00002 0.00000 -0.02053 -0.02054 -0.01098 D59 -1.75077 0.00000 0.00000 -0.05091 -0.05073 -1.80151 D60 1.87033 0.00013 0.00000 -0.01199 -0.01199 1.85833 D61 1.79609 0.00000 0.00000 -0.04762 -0.04793 1.74816 D62 0.03576 -0.00002 0.00000 -0.07800 -0.07812 -0.04236 D63 -2.62633 0.00010 0.00000 -0.03908 -0.03938 -2.66571 D64 -1.87107 0.00013 0.00000 0.00705 0.00700 -1.86406 D65 2.65178 0.00011 0.00000 -0.02333 -0.02319 2.62859 D66 -0.01030 0.00024 0.00000 0.01559 0.01555 0.00525 D67 -1.96950 0.00072 0.00000 0.03301 0.03308 -1.93642 D68 1.18318 0.00049 0.00000 0.03525 0.03535 1.21852 D69 2.65203 0.00014 0.00000 0.05586 0.05580 2.70782 D70 -0.47849 -0.00008 0.00000 0.05810 0.05806 -0.42042 D71 0.00111 -0.00004 0.00000 0.00263 0.00256 0.00367 D72 -3.12940 -0.00026 0.00000 0.00487 0.00483 -3.12457 D73 1.96407 -0.00037 0.00000 -0.00805 -0.00825 1.95582 D74 -1.19256 0.00000 0.00000 -0.00513 -0.00526 -1.19782 D75 0.01629 -0.00036 0.00000 -0.02890 -0.02886 -0.01258 D76 -3.14034 0.00000 0.00000 -0.02597 -0.02587 3.11697 D77 -2.67800 -0.00027 0.00000 0.00663 0.00654 -2.67146 D78 0.44856 0.00010 0.00000 0.00956 0.00953 0.45809 D79 0.00896 -0.00002 0.00000 -0.01405 -0.01413 -0.00517 D80 2.99066 -0.00015 0.00000 -0.02722 -0.02728 2.96339 D81 -2.97612 0.00000 0.00000 0.00123 0.00119 -2.97492 D82 0.00559 -0.00012 0.00000 -0.01194 -0.01196 -0.00637 D83 -0.01553 0.00033 0.00000 0.03041 0.03039 0.01486 D84 3.13793 0.00004 0.00000 0.02816 0.02808 -3.11717 D85 0.00911 -0.00019 0.00000 -0.02073 -0.02069 -0.01158 D86 -3.14127 -0.00001 0.00000 -0.02246 -0.02243 3.11948 Item Value Threshold Converged? Maximum Force 0.002753 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.074180 0.001800 NO RMS Displacement 0.021195 0.001200 NO Predicted change in Energy=-3.091420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408515 0.767265 -0.583263 2 6 0 1.357552 1.362687 0.286978 3 6 0 1.321531 -1.350042 0.251477 4 6 0 2.399941 -0.755332 -0.591505 5 1 0 2.306850 1.155280 -1.631748 6 1 0 3.405359 1.130045 -0.204896 7 1 0 2.312836 -1.130132 -1.645905 8 1 0 3.385134 -1.132021 -0.198462 9 6 0 -0.302007 0.697476 -0.988512 10 1 0 0.089860 1.339805 -1.779282 11 6 0 -0.292359 -0.710942 -0.970554 12 1 0 0.078631 -1.360525 -1.769238 13 1 0 1.184947 -2.441042 0.160354 14 1 0 1.199576 2.448640 0.189786 15 6 0 0.925103 -0.700255 1.421487 16 1 0 0.458504 -1.260842 2.245444 17 6 0 0.941355 0.697645 1.436473 18 1 0 0.481891 1.250024 2.270355 19 6 0 -1.446236 -1.141306 -0.128405 20 6 0 -1.453265 1.137034 -0.154442 21 8 0 -2.113197 -0.000384 0.354409 22 8 0 -1.929144 2.217361 0.156127 23 8 0 -1.912275 -2.220078 0.201370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488747 0.000000 3 C 2.522165 2.713200 0.000000 4 C 1.522644 2.518791 1.492403 0.000000 5 H 1.122591 2.150742 3.285427 2.177432 0.000000 6 H 1.126264 2.118862 3.271307 2.171401 1.800906 7 H 2.176805 3.295868 2.152000 1.122417 2.285464 8 H 2.170057 3.251201 2.123308 1.125604 2.906674 9 C 2.741537 2.196250 2.892366 3.093345 2.725706 10 H 2.671034 2.424252 3.588352 3.337197 2.229543 11 C 3.103193 2.933177 2.122839 2.719214 3.267392 12 H 3.370814 3.644111 2.372383 2.672413 3.363501 13 H 3.513306 3.809748 1.103286 2.209778 4.171790 14 H 2.210466 1.101680 3.801140 3.509520 2.493356 15 C 2.893639 2.393711 1.395816 2.496060 3.830728 16 H 3.989655 3.395112 2.174552 3.474622 4.928148 17 C 2.497346 1.391704 2.396200 2.889863 3.389393 18 H 3.476790 2.171005 3.397235 3.986303 4.308812 19 C 4.325349 3.782030 2.801502 3.893137 4.649732 20 C 3.903071 2.854202 3.748307 4.315005 4.039955 21 O 4.681281 3.729425 3.691819 4.672592 4.981686 22 O 4.633007 3.398524 4.827250 5.304416 4.718915 23 O 5.311223 4.851320 3.349175 4.622698 5.705645 6 7 8 9 10 6 H 0.000000 7 H 2.894566 0.000000 8 H 2.262166 1.801366 0.000000 9 C 3.813887 3.257256 4.191211 0.000000 10 H 3.676306 3.325658 4.412227 1.091541 0.000000 11 C 4.201022 2.723758 3.781189 1.408565 2.237341 12 H 4.440408 2.249436 3.667767 2.233783 2.700371 13 H 4.220936 2.500638 2.585171 3.658036 4.388190 14 H 2.599990 4.173335 4.212902 2.590312 2.517581 15 C 3.485225 3.394037 2.976980 3.044264 3.886437 16 H 4.517131 4.312566 3.815027 3.856405 4.806005 17 C 2.992053 3.837028 3.463055 2.725160 3.387992 18 H 3.832484 4.935037 4.494221 3.397060 4.069558 19 C 5.357506 4.053832 4.831887 2.330272 3.352745 20 C 4.858892 4.641985 5.344217 1.488046 2.249990 21 O 5.660845 4.986718 5.640737 2.360266 3.346969 22 O 5.456145 5.696264 6.291713 2.503562 2.931260 23 O 6.298064 4.738351 5.422756 3.538489 4.539195 11 12 13 14 15 11 C 0.000000 12 H 1.094298 0.000000 13 H 2.540597 2.472809 0.000000 14 H 3.681741 4.427644 4.889793 0.000000 15 C 2.684061 3.366482 2.165252 3.392339 0.000000 16 H 3.347959 4.033846 2.503636 4.305250 1.100399 17 C 3.049581 3.906013 3.396936 2.164922 1.398075 18 H 3.866308 4.826582 4.309335 2.506096 2.172695 19 C 1.491932 2.250692 2.948868 4.470938 2.867044 20 C 2.329969 3.345455 4.456668 2.979324 3.393496 21 O 2.361328 3.341253 4.107582 4.123019 3.295412 22 O 3.538846 4.532048 5.603419 3.137437 4.273212 23 O 2.505000 2.930160 3.105366 5.610765 3.442276 16 17 18 19 20 16 H 0.000000 17 C 2.173305 0.000000 18 H 2.511099 1.100722 0.000000 19 C 3.045896 3.395758 3.897459 0.000000 20 C 3.894114 2.908311 3.104389 2.278499 0.000000 21 O 3.431970 3.314875 3.459603 1.407000 1.410021 22 O 4.707866 3.491215 3.349446 3.405114 1.220664 23 O 3.273983 4.264011 4.696205 1.220529 3.406977 21 22 23 21 O 0.000000 22 O 2.234185 0.000000 23 O 2.234017 4.437701 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.412615 0.756821 -0.503613 2 6 0 1.326291 1.353586 0.321093 3 6 0 1.276948 -1.358657 0.268609 4 6 0 2.396017 -0.765634 -0.520868 5 1 0 2.361109 1.151084 -1.553430 6 1 0 3.393118 1.111785 -0.078073 7 1 0 2.355113 -1.134215 -1.580252 8 1 0 3.360127 -1.150128 -0.085390 9 6 0 -0.276903 0.704882 -1.032594 10 1 0 0.154228 1.349206 -1.800992 11 6 0 -0.275864 -0.703644 -1.022197 12 1 0 0.127639 -1.351029 -1.806778 13 1 0 1.138648 -2.448341 0.165162 14 1 0 1.178920 2.440944 0.222946 15 6 0 0.831068 -0.712930 1.422961 16 1 0 0.324219 -1.275263 2.221563 17 6 0 0.854338 0.684751 1.446597 18 1 0 0.360309 1.235256 2.261747 19 6 0 -1.469376 -1.131886 -0.236067 20 6 0 -1.462625 1.146563 -0.249484 21 8 0 -2.151390 0.010240 0.222247 22 8 0 -1.946224 2.227925 0.045150 23 8 0 -1.955947 -2.209717 0.065963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588193 0.8582907 0.6510896 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 468.6710054381 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001896 0.001242 0.005774 Ang= -0.71 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) = -0.513422170296E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000221057 -0.000164339 -0.000342080 2 6 -0.002069463 -0.000120609 -0.001430060 3 6 0.002111676 -0.000268947 0.001601498 4 6 -0.000633964 -0.000143501 -0.000333336 5 1 0.000027881 0.000127118 0.000029871 6 1 0.000040840 -0.000153249 -0.000040620 7 1 0.000052364 -0.000089710 -0.000018921 8 1 0.000026057 -0.000061457 0.000134061 9 6 0.000975379 0.001320779 0.002604754 10 1 0.000235435 0.000075378 -0.000129135 11 6 -0.000099649 -0.001464701 -0.000633169 12 1 -0.000357396 0.000307816 -0.000236340 13 1 -0.000771878 0.000377595 -0.000478945 14 1 0.000023146 0.000307477 -0.000002964 15 6 0.000285560 0.001779253 -0.000067220 16 1 0.000105747 0.000003691 0.000099841 17 6 -0.000932942 -0.001888164 0.000042439 18 1 0.000195591 -0.000104487 0.000079616 19 6 -0.000002526 -0.000171969 -0.000507286 20 6 0.000446821 0.000238846 -0.000552092 21 8 -0.000185293 0.000331578 0.000058682 22 8 0.000201985 -0.000027971 0.000048762 23 8 0.000103573 -0.000210428 0.000072644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604754 RMS 0.000727964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166141 RMS 0.000288840 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05311 0.00192 0.00356 0.00881 0.00991 Eigenvalues --- 0.01170 0.01322 0.01368 0.01907 0.02199 Eigenvalues --- 0.02262 0.02616 0.02801 0.03332 0.03627 Eigenvalues --- 0.03691 0.03751 0.04175 0.04230 0.04478 Eigenvalues --- 0.04485 0.04615 0.04882 0.05298 0.06304 Eigenvalues --- 0.06516 0.07385 0.07741 0.08057 0.08125 Eigenvalues --- 0.08959 0.09989 0.10149 0.10474 0.12466 Eigenvalues --- 0.13774 0.15675 0.16952 0.18033 0.28165 Eigenvalues --- 0.31844 0.32325 0.32448 0.33053 0.36287 Eigenvalues --- 0.36396 0.37521 0.39614 0.39695 0.40155 Eigenvalues --- 0.41824 0.42161 0.42298 0.42717 0.44325 Eigenvalues --- 0.46213 0.49220 0.52599 0.54614 0.67592 Eigenvalues --- 0.75254 1.19511 1.20745 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D29 1 0.54979 0.54373 0.15180 -0.14612 0.13962 D52 D77 D69 D28 D53 1 -0.13850 -0.13412 0.12809 0.12607 -0.12600 RFO step: Lambda0=1.842717315D-05 Lambda=-3.25401036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01071653 RMS(Int)= 0.00009952 Iteration 2 RMS(Cart)= 0.00010251 RMS(Int)= 0.00006224 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81332 0.00049 0.00000 0.00342 0.00340 2.81672 R2 2.87738 -0.00002 0.00000 0.00053 0.00055 2.87793 R3 2.12139 0.00001 0.00000 -0.00026 -0.00026 2.12113 R4 2.12833 -0.00003 0.00000 -0.00032 -0.00032 2.12801 R5 4.15031 -0.00217 0.00000 -0.06141 -0.06141 4.08891 R6 2.08187 0.00030 0.00000 0.00156 0.00156 2.08343 R7 2.62994 0.00057 0.00000 0.00262 0.00261 2.63255 R8 2.82023 -0.00042 0.00000 -0.00372 -0.00367 2.81656 R9 4.01159 0.00052 0.00000 0.07382 0.07379 4.08538 R10 2.08491 -0.00024 0.00000 -0.00150 -0.00150 2.08341 R11 2.63771 0.00011 0.00000 -0.00502 -0.00500 2.63271 R12 2.12106 0.00004 0.00000 0.00000 0.00000 2.12106 R13 2.12708 0.00009 0.00000 0.00098 0.00098 2.12807 R14 2.06271 0.00022 0.00000 0.00261 0.00261 2.06533 R15 2.66180 0.00086 0.00000 -0.00008 -0.00009 2.66172 R16 2.81200 -0.00072 0.00000 0.00258 0.00259 2.81459 R17 2.06792 -0.00013 0.00000 -0.00247 -0.00247 2.06546 R18 2.81934 -0.00023 0.00000 -0.00448 -0.00447 2.81487 R19 2.07945 0.00003 0.00000 0.00040 0.00040 2.07986 R20 2.64198 -0.00141 0.00000 -0.00102 -0.00101 2.64097 R21 2.08006 -0.00007 0.00000 -0.00018 -0.00018 2.07988 R22 2.65884 0.00048 0.00000 0.00339 0.00337 2.66221 R23 2.30647 0.00017 0.00000 0.00013 0.00013 2.30660 R24 2.66455 0.00016 0.00000 -0.00205 -0.00207 2.66248 R25 2.30672 -0.00009 0.00000 -0.00013 -0.00013 2.30659 A1 1.98136 -0.00010 0.00000 0.00054 0.00053 1.98188 A2 1.92174 -0.00012 0.00000 -0.00063 -0.00063 1.92112 A3 1.87508 0.00021 0.00000 0.00068 0.00068 1.87577 A4 1.91778 0.00023 0.00000 0.00109 0.00110 1.91888 A5 1.90594 -0.00020 0.00000 -0.00205 -0.00205 1.90389 A6 1.85729 -0.00003 0.00000 0.00032 0.00032 1.85761 A7 1.64367 0.00002 0.00000 0.01053 0.01053 1.65421 A8 2.03074 0.00002 0.00000 -0.00182 -0.00186 2.02888 A9 2.09764 -0.00021 0.00000 -0.00398 -0.00414 2.09350 A10 1.71022 -0.00015 0.00000 0.00163 0.00163 1.71185 A11 1.67998 0.00017 0.00000 0.00921 0.00928 1.68926 A12 2.09558 0.00017 0.00000 -0.00203 -0.00211 2.09347 A13 1.67521 -0.00021 0.00000 -0.01871 -0.01867 1.65655 A14 2.02290 -0.00005 0.00000 0.00616 0.00572 2.02861 A15 2.08655 0.00017 0.00000 0.00679 0.00651 2.09306 A16 1.72748 -0.00016 0.00000 -0.01587 -0.01580 1.71169 A17 1.69760 -0.00004 0.00000 -0.00859 -0.00853 1.68907 A18 2.08796 0.00006 0.00000 0.00580 0.00546 2.09341 A19 1.98176 -0.00004 0.00000 -0.00006 -0.00001 1.98175 A20 1.91711 0.00004 0.00000 0.00173 0.00170 1.91881 A21 1.90480 0.00006 0.00000 -0.00075 -0.00076 1.90404 A22 1.91928 0.00010 0.00000 0.00207 0.00204 1.92133 A23 1.87745 -0.00015 0.00000 -0.00227 -0.00229 1.87516 A24 1.85897 -0.00001 0.00000 -0.00089 -0.00088 1.85809 A25 1.54201 -0.00022 0.00000 0.00419 0.00427 1.54628 A26 1.86531 0.00036 0.00000 0.01181 0.01176 1.87707 A27 1.74124 -0.00011 0.00000 0.00447 0.00446 1.74570 A28 2.20828 -0.00004 0.00000 -0.00594 -0.00607 2.20222 A29 2.10597 -0.00008 0.00000 -0.00248 -0.00257 2.10340 A30 1.86870 0.00011 0.00000 -0.00133 -0.00135 1.86735 A31 1.88975 -0.00054 0.00000 -0.01201 -0.01208 1.87767 A32 1.55449 0.00038 0.00000 -0.00683 -0.00678 1.54771 A33 1.74792 0.00022 0.00000 -0.00243 -0.00240 1.74552 A34 2.19760 0.00007 0.00000 0.00417 0.00401 2.20161 A35 1.86537 -0.00008 0.00000 0.00202 0.00200 1.86736 A36 2.09781 -0.00002 0.00000 0.00526 0.00517 2.10298 A37 2.10705 -0.00003 0.00000 0.00035 0.00030 2.10735 A38 2.06139 0.00021 0.00000 0.00131 0.00140 2.06279 A39 2.10166 -0.00018 0.00000 -0.00141 -0.00145 2.10021 A40 2.06284 0.00010 0.00000 0.00010 0.00017 2.06301 A41 2.10686 0.00004 0.00000 0.00045 0.00042 2.10728 A42 2.10022 -0.00011 0.00000 0.00009 0.00005 2.10027 A43 1.90330 -0.00016 0.00000 -0.00051 -0.00050 1.90280 A44 2.35010 -0.00008 0.00000 0.00180 0.00180 2.35190 A45 2.02973 0.00023 0.00000 -0.00128 -0.00128 2.02845 A46 1.90297 0.00004 0.00000 -0.00013 -0.00012 1.90285 A47 2.35415 -0.00014 0.00000 -0.00206 -0.00207 2.35208 A48 2.02600 0.00010 0.00000 0.00223 0.00222 2.02822 A49 1.88433 0.00009 0.00000 0.00005 0.00003 1.88436 D1 -1.19063 -0.00027 0.00000 -0.00517 -0.00519 -1.19582 D2 -2.95429 -0.00011 0.00000 -0.01217 -0.01217 -2.96645 D3 0.54985 -0.00009 0.00000 0.01125 0.01125 0.56110 D4 0.96772 -0.00012 0.00000 -0.00384 -0.00385 0.96387 D5 -0.79594 0.00003 0.00000 -0.01083 -0.01083 -0.80676 D6 2.70820 0.00005 0.00000 0.01259 0.01259 2.72079 D7 2.98345 -0.00010 0.00000 -0.00341 -0.00341 2.98003 D8 1.21979 0.00005 0.00000 -0.01040 -0.01039 1.20940 D9 -1.55926 0.00007 0.00000 0.01302 0.01303 -1.54623 D10 0.02138 -0.00019 0.00000 -0.01926 -0.01926 0.00213 D11 2.17845 -0.00007 0.00000 -0.01529 -0.01528 2.16317 D12 -2.07273 -0.00002 0.00000 -0.01581 -0.01581 -2.08855 D13 -2.13912 -0.00014 0.00000 -0.01966 -0.01966 -2.15878 D14 0.01794 -0.00002 0.00000 -0.01568 -0.01568 0.00226 D15 2.04994 0.00003 0.00000 -0.01621 -0.01621 2.03373 D16 2.11304 -0.00012 0.00000 -0.01948 -0.01948 2.09356 D17 -2.01308 0.00000 0.00000 -0.01551 -0.01551 -2.02859 D18 0.01892 0.00005 0.00000 -0.01603 -0.01604 0.00289 D19 -1.11429 0.00003 0.00000 -0.00581 -0.00584 -1.12014 D20 1.11696 -0.00002 0.00000 -0.00826 -0.00830 1.10866 D21 3.05971 0.00016 0.00000 -0.00437 -0.00435 3.05536 D22 0.93415 0.00003 0.00000 -0.00536 -0.00538 0.92876 D23 -3.11778 -0.00002 0.00000 -0.00781 -0.00784 -3.12563 D24 -1.17503 0.00016 0.00000 -0.00392 -0.00389 -1.17892 D25 3.05689 0.00021 0.00000 -0.00497 -0.00501 3.05188 D26 -0.99504 0.00016 0.00000 -0.00741 -0.00747 -1.00251 D27 0.94771 0.00034 0.00000 -0.00352 -0.00352 0.94419 D28 -0.58422 0.00019 0.00000 -0.00351 -0.00350 -0.58772 D29 2.73109 -0.00003 0.00000 -0.00769 -0.00770 2.72340 D30 1.13563 0.00027 0.00000 0.01363 0.01361 1.14925 D31 -1.83224 0.00005 0.00000 0.00945 0.00942 -1.82282 D32 2.93338 0.00024 0.00000 0.02076 0.02076 2.95414 D33 -0.03449 0.00002 0.00000 0.01658 0.01656 -0.01793 D34 1.19421 0.00008 0.00000 -0.00073 -0.00075 1.19346 D35 -0.96167 -0.00001 0.00000 -0.00453 -0.00455 -0.96621 D36 -2.97941 0.00003 0.00000 -0.00330 -0.00331 -2.98271 D37 2.99228 -0.00023 0.00000 -0.02714 -0.02720 2.96508 D38 0.83640 -0.00032 0.00000 -0.03094 -0.03099 0.80541 D39 -1.18134 -0.00028 0.00000 -0.02971 -0.02975 -1.21109 D40 -0.58364 0.00021 0.00000 0.01904 0.01909 -0.56456 D41 -2.73952 0.00012 0.00000 0.01525 0.01529 -2.72423 D42 1.52593 0.00016 0.00000 0.01648 0.01653 1.54246 D43 -1.09404 -0.00031 0.00000 -0.01114 -0.01112 -1.10515 D44 1.13587 -0.00021 0.00000 -0.01223 -0.01220 1.12367 D45 -3.04354 -0.00014 0.00000 -0.00843 -0.00845 -3.05199 D46 3.13895 -0.00017 0.00000 -0.00996 -0.00999 3.12895 D47 -0.91433 -0.00007 0.00000 -0.01106 -0.01107 -0.92540 D48 1.18944 0.00000 0.00000 -0.00726 -0.00732 1.18212 D49 1.01574 -0.00019 0.00000 -0.00982 -0.00977 1.00598 D50 -3.03753 -0.00009 0.00000 -0.01091 -0.01085 -3.04838 D51 -0.93376 -0.00002 0.00000 -0.00712 -0.00710 -0.94086 D52 -2.71366 -0.00005 0.00000 -0.00978 -0.00983 -2.72350 D53 0.60032 0.00001 0.00000 -0.01130 -0.01133 0.58899 D54 1.80445 0.00018 0.00000 0.01573 0.01574 1.82019 D55 -1.16475 0.00025 0.00000 0.01422 0.01424 -1.15051 D56 -0.02263 0.00038 0.00000 0.03823 0.03825 0.01562 D57 -2.99183 0.00044 0.00000 0.03672 0.03675 -2.95508 D58 -0.01098 0.00003 0.00000 0.00914 0.00912 -0.00187 D59 -1.80151 -0.00006 0.00000 0.02595 0.02600 -1.77551 D60 1.85833 0.00002 0.00000 0.00224 0.00223 1.86057 D61 1.74816 0.00002 0.00000 0.02160 0.02152 1.76968 D62 -0.04236 -0.00008 0.00000 0.03841 0.03840 -0.00397 D63 -2.66571 0.00000 0.00000 0.01470 0.01463 -2.65107 D64 -1.86406 -0.00003 0.00000 -0.00015 -0.00018 -1.86424 D65 2.62859 -0.00013 0.00000 0.01666 0.01670 2.64530 D66 0.00525 -0.00005 0.00000 -0.00705 -0.00706 -0.00181 D67 -1.93642 -0.00035 0.00000 -0.01060 -0.01057 -1.94699 D68 1.21852 -0.00033 0.00000 -0.01359 -0.01356 1.20496 D69 2.70782 -0.00001 0.00000 -0.01774 -0.01776 2.69007 D70 -0.42042 0.00001 0.00000 -0.02073 -0.02075 -0.44117 D71 0.00367 0.00003 0.00000 0.00363 0.00362 0.00729 D72 -3.12457 0.00005 0.00000 0.00063 0.00063 -3.12395 D73 1.95582 -0.00048 0.00000 -0.00513 -0.00518 1.95064 D74 -1.19782 -0.00034 0.00000 -0.00328 -0.00331 -1.20113 D75 -0.01258 0.00006 0.00000 0.00833 0.00835 -0.00423 D76 3.11697 0.00019 0.00000 0.01018 0.01021 3.12718 D77 -2.67146 0.00010 0.00000 -0.01343 -0.01346 -2.68492 D78 0.45809 0.00023 0.00000 -0.01159 -0.01160 0.44649 D79 -0.00517 -0.00005 0.00000 0.00514 0.00510 -0.00007 D80 2.96339 0.00018 0.00000 0.00935 0.00932 2.97270 D81 -2.97492 0.00000 0.00000 0.00345 0.00343 -2.97149 D82 -0.00637 0.00023 0.00000 0.00766 0.00764 0.00128 D83 0.01486 -0.00003 0.00000 -0.00605 -0.00606 0.00880 D84 -3.11717 -0.00014 0.00000 -0.00754 -0.00756 -3.12473 D85 -0.01158 0.00000 0.00000 0.00164 0.00165 -0.00993 D86 3.11948 -0.00001 0.00000 0.00397 0.00398 3.12346 Item Value Threshold Converged? Maximum Force 0.002166 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.038663 0.001800 NO RMS Displacement 0.010733 0.001200 NO Predicted change in Energy=-1.580761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402226 0.762131 -0.587529 2 6 0 1.341538 1.356631 0.274582 3 6 0 1.341221 -1.357353 0.270619 4 6 0 2.403076 -0.760804 -0.588485 5 1 0 2.304744 1.145601 -1.637936 6 1 0 3.395075 1.130639 -0.204716 7 1 0 2.308396 -1.142981 -1.639580 8 1 0 3.395202 -1.128854 -0.203282 9 6 0 -0.296645 0.704607 -0.979635 10 1 0 0.089502 1.349497 -1.773037 11 6 0 -0.297126 -0.703913 -0.979420 12 1 0 0.085623 -1.348817 -1.774552 13 1 0 1.187672 -2.444571 0.171287 14 1 0 1.187379 2.444026 0.178028 15 6 0 0.935154 -0.700792 1.430342 16 1 0 0.473616 -1.257719 2.259898 17 6 0 0.935314 0.696748 1.432263 18 1 0 0.474977 1.251564 2.263915 19 6 0 -1.450432 -1.138702 -0.142970 20 6 0 -1.451055 1.140376 -0.145486 21 8 0 -2.117279 0.001109 0.347758 22 8 0 -1.920684 2.220444 0.175074 23 8 0 -1.918393 -2.218505 0.180910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490545 0.000000 3 C 2.520787 2.713987 0.000000 4 C 1.522936 2.520968 1.490459 0.000000 5 H 1.122456 2.151749 3.291769 2.178394 0.000000 6 H 1.126096 2.120804 3.261038 2.169999 1.800879 7 H 2.178318 3.293461 2.151800 1.122419 2.288586 8 H 2.170131 3.259374 2.120290 1.126124 2.901806 9 C 2.727813 2.163755 2.915033 3.096598 2.719386 10 H 2.664418 2.400081 3.615297 3.348008 2.228704 11 C 3.096670 2.916090 2.161889 2.728948 3.259459 12 H 3.351384 3.618801 2.399859 2.668914 3.341450 13 H 3.511963 3.805717 1.102491 2.211229 4.172587 14 H 2.211493 1.102505 3.805618 3.512321 2.496425 15 C 2.892101 2.394560 1.393169 2.496811 3.833964 16 H 3.988380 3.395526 2.172532 3.476066 4.931744 17 C 2.497132 1.393087 2.394474 2.891748 3.391598 18 H 3.476286 2.172421 3.395594 3.987904 4.310884 19 C 4.319002 3.767776 2.830582 3.897540 4.642663 20 C 3.896954 2.832279 3.769430 4.320309 4.041469 21 O 4.677590 3.715671 3.716530 4.678747 4.980676 22 O 4.625558 3.376117 4.842498 5.307143 4.721920 23 O 5.304945 4.839165 3.372642 4.625144 5.697394 6 7 8 9 10 6 H 0.000000 7 H 2.899837 0.000000 8 H 2.259494 1.801193 0.000000 9 C 3.796155 3.261188 4.194524 0.000000 10 H 3.665288 3.339723 4.419729 1.092923 0.000000 11 C 4.195008 2.723479 3.796874 1.408520 2.235129 12 H 4.423184 2.236359 3.670229 2.234854 2.698318 13 H 4.218547 2.495876 2.597037 3.666761 4.402423 14 H 2.597190 4.174566 4.217268 2.562829 2.491984 15 C 3.475452 3.392012 2.983924 3.049666 3.896210 16 H 4.507051 4.311092 3.823549 3.865048 4.817644 17 C 2.986367 3.834863 3.472589 2.708327 3.378673 18 H 3.825668 4.932803 4.503462 3.378635 4.056496 19 C 5.350950 4.045819 4.846019 2.330026 3.349575 20 C 4.846502 4.645375 5.351538 1.489417 2.250772 21 O 5.653947 4.984481 5.654017 2.360421 3.344519 22 O 5.439596 5.700062 6.294409 2.503720 2.931644 23 O 6.292727 4.726170 5.437760 3.538575 4.536540 11 12 13 14 15 11 C 0.000000 12 H 1.092992 0.000000 13 H 2.560985 2.490276 0.000000 14 H 3.667828 4.405916 4.888602 0.000000 15 C 2.706563 3.378311 2.165584 3.394376 0.000000 16 H 3.375490 4.054087 2.506151 4.306572 1.100613 17 C 3.049095 3.897432 3.394353 2.165555 1.397541 18 H 3.865133 4.819003 4.306790 2.506074 2.172165 19 C 1.489566 2.250705 2.960345 4.460609 2.891038 20 C 2.329893 3.348331 4.462631 2.960659 3.401048 21 O 2.360385 3.343543 4.115239 4.113079 3.313911 22 O 3.538454 4.534968 5.605734 3.116096 4.273772 23 O 2.503770 2.931940 3.114296 5.602234 3.465150 16 17 18 19 20 16 H 0.000000 17 C 2.172115 0.000000 18 H 2.509287 1.100625 0.000000 19 C 3.080568 3.397355 3.900470 0.000000 20 C 3.903984 2.894971 3.086612 2.279080 0.000000 21 O 3.457407 3.313366 3.457613 1.408783 1.408926 22 O 4.709223 3.472593 3.322826 3.406780 1.220596 23 O 3.311647 4.267110 4.701968 1.220598 3.406907 21 22 23 21 O 0.000000 22 O 2.234707 0.000000 23 O 2.234744 4.438953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.400753 0.765037 -0.514608 2 6 0 1.302358 1.357403 0.300471 3 6 0 1.304969 -1.356572 0.293103 4 6 0 2.403189 -0.757894 -0.517431 5 1 0 2.349451 1.149774 -1.567819 6 1 0 3.375318 1.134000 -0.087781 7 1 0 2.355493 -1.138800 -1.572163 8 1 0 3.377673 -1.125492 -0.089170 9 6 0 -0.278067 0.705435 -1.025813 10 1 0 0.142151 1.351722 -1.800546 11 6 0 -0.277129 -0.703083 -1.027382 12 1 0 0.141079 -1.346591 -1.805607 13 1 0 1.157068 -2.443807 0.185714 14 1 0 1.151519 2.444775 0.198552 15 6 0 0.847324 -0.701902 1.434545 16 1 0 0.350100 -1.260345 2.242170 17 6 0 0.845981 0.695633 1.438220 18 1 0 0.348737 1.248931 2.249382 19 6 0 -1.465872 -1.140060 -0.243324 20 6 0 -1.468695 1.139018 -0.243013 21 8 0 -2.154933 -0.001524 0.218845 22 8 0 -1.953141 2.218219 0.057805 23 8 0 -1.946609 -2.220728 0.058183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577100 0.8578048 0.6508541 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 468.5944978369 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000870 -0.000438 -0.002899 Ang= 0.35 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) = -0.515033988881E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039956 0.000009889 -0.000004688 2 6 0.000031160 0.000092426 0.000172751 3 6 0.000033249 -0.000196635 0.000250412 4 6 -0.000066114 0.000054903 -0.000031037 5 1 0.000022525 0.000001185 0.000002682 6 1 -0.000007320 0.000001366 0.000020802 7 1 0.000002580 -0.000009210 0.000005572 8 1 0.000007866 0.000015996 -0.000034029 9 6 -0.000191782 -0.000086027 0.000153087 10 1 -0.000036415 -0.000027238 0.000015876 11 6 -0.000100266 0.000080121 0.000083521 12 1 0.000069943 0.000014424 0.000083853 13 1 -0.000055546 0.000068518 -0.000033758 14 1 -0.000030117 -0.000100906 -0.000045659 15 6 -0.000078611 0.000293532 -0.000219770 16 1 0.000046003 0.000002364 0.000010790 17 6 0.000036250 -0.000221860 -0.000185785 18 1 0.000003452 -0.000019566 -0.000014972 19 6 0.000110571 -0.000085056 -0.000151271 20 6 0.000176033 0.000091133 -0.000038028 21 8 -0.000019727 0.000019903 0.000010558 22 8 0.000053563 -0.000050320 -0.000022581 23 8 0.000032658 0.000051057 -0.000028325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293532 RMS 0.000093640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212013 RMS 0.000043541 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05280 0.00192 0.00349 0.00911 0.01017 Eigenvalues --- 0.01170 0.01358 0.01401 0.01910 0.02205 Eigenvalues --- 0.02254 0.02617 0.02800 0.03337 0.03643 Eigenvalues --- 0.03711 0.03751 0.04176 0.04230 0.04479 Eigenvalues --- 0.04484 0.04618 0.04880 0.05307 0.06303 Eigenvalues --- 0.06552 0.07385 0.07737 0.08057 0.08114 Eigenvalues --- 0.08962 0.10006 0.10151 0.10483 0.12465 Eigenvalues --- 0.13775 0.15674 0.16946 0.18033 0.28168 Eigenvalues --- 0.31845 0.32326 0.32448 0.33056 0.36287 Eigenvalues --- 0.36395 0.37524 0.39618 0.39700 0.40158 Eigenvalues --- 0.41824 0.42164 0.42298 0.42719 0.44326 Eigenvalues --- 0.46218 0.49224 0.52597 0.54617 0.67595 Eigenvalues --- 0.75254 1.19512 1.20746 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D63 D52 1 0.55100 0.53878 0.15199 -0.14674 -0.14291 D29 D77 D69 D53 D28 1 0.14213 -0.13563 0.13074 -0.12727 0.12640 RFO step: Lambda0=9.506687850D-09 Lambda=-3.06510968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204150 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 -0.00005 0.00000 0.00005 0.00005 2.81678 R2 2.87793 -0.00003 0.00000 0.00010 0.00010 2.87803 R3 2.12113 0.00000 0.00000 -0.00007 -0.00007 2.12106 R4 2.12801 0.00000 0.00000 0.00006 0.00006 2.12807 R5 4.08891 -0.00006 0.00000 -0.00306 -0.00306 4.08584 R6 2.08343 -0.00009 0.00000 -0.00022 -0.00022 2.08321 R7 2.63255 -0.00016 0.00000 -0.00011 -0.00011 2.63244 R8 2.81656 0.00002 0.00000 0.00021 0.00021 2.81677 R9 4.08538 -0.00007 0.00000 0.00092 0.00092 4.08630 R10 2.08341 -0.00006 0.00000 -0.00019 -0.00019 2.08322 R11 2.63271 -0.00013 0.00000 -0.00039 -0.00039 2.63232 R12 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 R13 2.12807 -0.00001 0.00000 -0.00005 -0.00005 2.12802 R14 2.06533 -0.00004 0.00000 0.00007 0.00007 2.06540 R15 2.66172 -0.00009 0.00000 -0.00028 -0.00028 2.66144 R16 2.81459 -0.00021 0.00000 -0.00016 -0.00016 2.81443 R17 2.06546 -0.00005 0.00000 -0.00008 -0.00008 2.06537 R18 2.81487 -0.00019 0.00000 -0.00057 -0.00057 2.81430 R19 2.07986 -0.00001 0.00000 0.00003 0.00003 2.07989 R20 2.64097 -0.00021 0.00000 -0.00032 -0.00032 2.64064 R21 2.07988 -0.00002 0.00000 -0.00002 -0.00002 2.07986 R22 2.66221 0.00004 0.00000 0.00032 0.00032 2.66253 R23 2.30660 -0.00007 0.00000 -0.00006 -0.00006 2.30653 R24 2.66248 0.00001 0.00000 0.00008 0.00008 2.66256 R25 2.30659 -0.00007 0.00000 -0.00008 -0.00008 2.30651 A1 1.98188 -0.00002 0.00000 0.00016 0.00016 1.98204 A2 1.92112 0.00001 0.00000 0.00036 0.00036 1.92147 A3 1.87577 0.00000 0.00000 -0.00049 -0.00049 1.87528 A4 1.91888 0.00001 0.00000 0.00003 0.00003 1.91891 A5 1.90389 0.00001 0.00000 -0.00012 -0.00012 1.90376 A6 1.85761 0.00000 0.00000 0.00004 0.00004 1.85765 A7 1.65421 0.00003 0.00000 0.00118 0.00118 1.65539 A8 2.02888 -0.00002 0.00000 0.00009 0.00009 2.02896 A9 2.09350 -0.00001 0.00000 -0.00060 -0.00060 2.09290 A10 1.71185 -0.00002 0.00000 -0.00042 -0.00042 1.71142 A11 1.68926 -0.00005 0.00000 -0.00053 -0.00053 1.68873 A12 2.09347 0.00004 0.00000 0.00043 0.00043 2.09390 A13 1.65655 0.00001 0.00000 -0.00165 -0.00165 1.65489 A14 2.02861 0.00001 0.00000 0.00047 0.00047 2.02909 A15 2.09306 -0.00004 0.00000 -0.00009 -0.00009 2.09298 A16 1.71169 -0.00001 0.00000 -0.00058 -0.00058 1.71110 A17 1.68907 -0.00005 0.00000 -0.00016 -0.00016 1.68891 A18 2.09341 0.00005 0.00000 0.00053 0.00053 2.09395 A19 1.98175 -0.00001 0.00000 0.00017 0.00017 1.98192 A20 1.91881 0.00001 0.00000 0.00011 0.00011 1.91892 A21 1.90404 -0.00002 0.00000 -0.00028 -0.00028 1.90376 A22 1.92133 0.00000 0.00000 -0.00015 -0.00015 1.92118 A23 1.87516 0.00002 0.00000 0.00038 0.00038 1.87554 A24 1.85809 -0.00001 0.00000 -0.00025 -0.00025 1.85784 A25 1.54628 0.00001 0.00000 0.00072 0.00072 1.54700 A26 1.87707 -0.00001 0.00000 0.00039 0.00039 1.87746 A27 1.74570 -0.00004 0.00000 0.00083 0.00083 1.74654 A28 2.20222 -0.00001 0.00000 -0.00056 -0.00056 2.20166 A29 2.10340 -0.00003 0.00000 -0.00056 -0.00056 2.10283 A30 1.86735 0.00006 0.00000 0.00014 0.00013 1.86749 A31 1.87767 0.00001 0.00000 0.00012 0.00012 1.87779 A32 1.54771 -0.00002 0.00000 -0.00147 -0.00147 1.54625 A33 1.74552 -0.00001 0.00000 0.00011 0.00011 1.74563 A34 2.20161 0.00001 0.00000 0.00015 0.00015 2.20176 A35 1.86736 0.00001 0.00000 0.00016 0.00016 1.86753 A36 2.10298 -0.00002 0.00000 0.00038 0.00038 2.10336 A37 2.10735 -0.00002 0.00000 -0.00014 -0.00014 2.10722 A38 2.06279 0.00005 0.00000 0.00048 0.00048 2.06326 A39 2.10021 -0.00002 0.00000 -0.00012 -0.00012 2.10009 A40 2.06301 0.00006 0.00000 0.00021 0.00021 2.06322 A41 2.10728 -0.00002 0.00000 0.00002 0.00002 2.10730 A42 2.10027 -0.00004 0.00000 -0.00025 -0.00025 2.10002 A43 1.90280 -0.00001 0.00000 -0.00009 -0.00009 1.90271 A44 2.35190 -0.00001 0.00000 0.00013 0.00013 2.35203 A45 2.02845 0.00002 0.00000 -0.00004 -0.00004 2.02841 A46 1.90285 -0.00002 0.00000 -0.00019 -0.00019 1.90267 A47 2.35208 -0.00002 0.00000 -0.00004 -0.00004 2.35204 A48 2.02822 0.00004 0.00000 0.00023 0.00023 2.02844 A49 1.88436 -0.00003 0.00000 -0.00001 -0.00001 1.88435 D1 -1.19582 0.00001 0.00000 0.00113 0.00113 -1.19469 D2 -2.96645 0.00002 0.00000 0.00098 0.00098 -2.96547 D3 0.56110 -0.00003 0.00000 0.00111 0.00111 0.56221 D4 0.96387 0.00002 0.00000 0.00156 0.00156 0.96543 D5 -0.80676 0.00002 0.00000 0.00141 0.00141 -0.80536 D6 2.72079 -0.00003 0.00000 0.00153 0.00153 2.72232 D7 2.98003 0.00002 0.00000 0.00152 0.00153 2.98156 D8 1.20940 0.00002 0.00000 0.00137 0.00137 1.21077 D9 -1.54623 -0.00003 0.00000 0.00150 0.00150 -1.54473 D10 0.00213 -0.00001 0.00000 -0.00177 -0.00177 0.00036 D11 2.16317 0.00000 0.00000 -0.00176 -0.00176 2.16140 D12 -2.08855 -0.00001 0.00000 -0.00217 -0.00217 -2.09071 D13 -2.15878 -0.00001 0.00000 -0.00238 -0.00238 -2.16116 D14 0.00226 0.00000 0.00000 -0.00237 -0.00237 -0.00011 D15 2.03373 -0.00002 0.00000 -0.00277 -0.00277 2.03096 D16 2.09356 -0.00001 0.00000 -0.00237 -0.00237 2.09119 D17 -2.02859 -0.00001 0.00000 -0.00237 -0.00237 -2.03095 D18 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00011 D19 -1.12014 0.00001 0.00000 -0.00272 -0.00272 -1.12285 D20 1.10866 0.00000 0.00000 -0.00296 -0.00296 1.10570 D21 3.05536 0.00005 0.00000 -0.00235 -0.00235 3.05302 D22 0.92876 0.00000 0.00000 -0.00246 -0.00246 0.92630 D23 -3.12563 -0.00001 0.00000 -0.00270 -0.00270 -3.12833 D24 -1.17892 0.00003 0.00000 -0.00209 -0.00209 -1.18101 D25 3.05188 0.00003 0.00000 -0.00224 -0.00224 3.04964 D26 -1.00251 0.00002 0.00000 -0.00248 -0.00248 -1.00499 D27 0.94419 0.00006 0.00000 -0.00187 -0.00187 0.94233 D28 -0.58772 0.00001 0.00000 -0.00045 -0.00045 -0.58817 D29 2.72340 0.00001 0.00000 -0.00033 -0.00033 2.72307 D30 1.14925 0.00002 0.00000 0.00049 0.00049 1.14974 D31 -1.82282 0.00001 0.00000 0.00061 0.00061 -1.82221 D32 2.95414 -0.00003 0.00000 -0.00023 -0.00023 2.95391 D33 -0.01793 -0.00003 0.00000 -0.00011 -0.00011 -0.01803 D34 1.19346 -0.00001 0.00000 0.00072 0.00072 1.19418 D35 -0.96621 -0.00002 0.00000 0.00057 0.00057 -0.96564 D36 -2.98271 -0.00002 0.00000 0.00074 0.00074 -2.98197 D37 2.96508 -0.00001 0.00000 -0.00071 -0.00071 2.96437 D38 0.80541 -0.00002 0.00000 -0.00086 -0.00086 0.80455 D39 -1.21109 -0.00002 0.00000 -0.00069 -0.00069 -1.21178 D40 -0.56456 0.00006 0.00000 0.00192 0.00192 -0.56264 D41 -2.72423 0.00004 0.00000 0.00177 0.00177 -2.72245 D42 1.54246 0.00004 0.00000 0.00194 0.00194 1.54440 D43 -1.10515 -0.00001 0.00000 -0.00267 -0.00267 -1.10783 D44 1.12367 0.00000 0.00000 -0.00305 -0.00305 1.12062 D45 -3.05199 -0.00002 0.00000 -0.00293 -0.00293 -3.05492 D46 3.12895 -0.00001 0.00000 -0.00272 -0.00272 3.12623 D47 -0.92540 -0.00001 0.00000 -0.00310 -0.00310 -0.92850 D48 1.18212 -0.00003 0.00000 -0.00298 -0.00298 1.17914 D49 1.00598 -0.00005 0.00000 -0.00310 -0.00310 1.00287 D50 -3.04838 -0.00004 0.00000 -0.00348 -0.00348 -3.05186 D51 -0.94086 -0.00006 0.00000 -0.00336 -0.00336 -0.94422 D52 -2.72350 -0.00001 0.00000 0.00028 0.00028 -2.72321 D53 0.58899 -0.00004 0.00000 -0.00115 -0.00115 0.58784 D54 1.82019 0.00002 0.00000 0.00234 0.00234 1.82252 D55 -1.15051 -0.00001 0.00000 0.00090 0.00090 -1.14961 D56 0.01562 0.00004 0.00000 0.00299 0.00299 0.01861 D57 -2.95508 0.00002 0.00000 0.00155 0.00156 -2.95352 D58 -0.00187 0.00002 0.00000 0.00308 0.00308 0.00122 D59 -1.77551 0.00002 0.00000 0.00486 0.00486 -1.77065 D60 1.86057 0.00001 0.00000 0.00332 0.00332 1.86389 D61 1.76968 0.00001 0.00000 0.00409 0.00409 1.77377 D62 -0.00397 0.00002 0.00000 0.00587 0.00587 0.00190 D63 -2.65107 0.00001 0.00000 0.00433 0.00432 -2.64675 D64 -1.86424 0.00004 0.00000 0.00193 0.00193 -1.86231 D65 2.64530 0.00005 0.00000 0.00370 0.00370 2.64900 D66 -0.00181 0.00004 0.00000 0.00216 0.00216 0.00035 D67 -1.94699 -0.00003 0.00000 -0.00287 -0.00287 -1.94986 D68 1.20496 -0.00001 0.00000 -0.00277 -0.00277 1.20219 D69 2.69007 0.00000 0.00000 -0.00410 -0.00410 2.68597 D70 -0.44117 0.00001 0.00000 -0.00400 -0.00400 -0.44517 D71 0.00729 -0.00004 0.00000 -0.00207 -0.00207 0.00522 D72 -3.12395 -0.00002 0.00000 -0.00197 -0.00197 -3.12592 D73 1.95064 -0.00002 0.00000 -0.00137 -0.00137 1.94927 D74 -1.20113 0.00001 0.00000 -0.00131 -0.00131 -1.20244 D75 -0.00423 -0.00003 0.00000 -0.00159 -0.00159 -0.00582 D76 3.12718 0.00000 0.00000 -0.00154 -0.00154 3.12565 D77 -2.68492 -0.00005 0.00000 -0.00295 -0.00295 -2.68787 D78 0.44649 -0.00002 0.00000 -0.00290 -0.00290 0.44360 D79 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00038 D80 2.97270 0.00001 0.00000 0.00035 0.00035 2.97305 D81 -2.97149 -0.00002 0.00000 -0.00098 -0.00098 -2.97247 D82 0.00128 -0.00002 0.00000 -0.00108 -0.00108 0.00020 D83 0.00880 0.00001 0.00000 0.00029 0.00029 0.00909 D84 -3.12473 -0.00001 0.00000 0.00024 0.00024 -3.12449 D85 -0.00993 0.00002 0.00000 0.00106 0.00106 -0.00887 D86 3.12346 0.00000 0.00000 0.00099 0.00099 3.12445 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011360 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-1.527840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402437 0.761403 -0.587941 2 6 0 1.341579 1.357176 0.273130 3 6 0 1.340999 -1.357362 0.272259 4 6 0 2.402316 -0.761587 -0.588244 5 1 0 2.306574 1.144502 -1.638593 6 1 0 3.395090 1.129320 -0.203967 7 1 0 2.306276 -1.144270 -1.639040 8 1 0 3.394843 -1.129800 -0.204312 9 6 0 -0.296797 0.705233 -0.978078 10 1 0 0.086972 1.350880 -1.772074 11 6 0 -0.296313 -0.703139 -0.979571 12 1 0 0.089374 -1.346921 -1.774131 13 1 0 1.185951 -2.444301 0.173305 14 1 0 1.187610 2.444365 0.175272 15 6 0 0.935031 -0.699090 1.430799 16 1 0 0.474335 -1.254993 2.261531 17 6 0 0.935540 0.698279 1.431368 18 1 0 0.475407 1.253770 2.262666 19 6 0 -1.450424 -1.139874 -0.145788 20 6 0 -1.450983 1.139366 -0.142914 21 8 0 -2.117772 -0.001047 0.347028 22 8 0 -1.920017 2.218808 0.180444 23 8 0 -1.918926 -2.220358 0.174899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490574 0.000000 3 C 2.521062 2.714538 0.000000 4 C 1.522990 2.521167 1.490573 0.000000 5 H 1.122419 2.152006 3.292873 2.178434 0.000000 6 H 1.126125 2.120483 3.260317 2.169976 1.800902 7 H 2.178450 3.293063 2.151797 1.122427 2.288771 8 H 2.169951 3.260199 2.120656 1.126097 2.900680 9 C 2.727862 2.162135 2.915479 3.096570 2.721540 10 H 2.666653 2.399362 3.617520 3.350342 2.233169 11 C 3.095401 2.914935 2.162376 2.727481 3.259311 12 H 3.346990 3.615445 2.398830 2.664329 3.337894 13 H 3.512246 3.805971 1.102393 2.211567 4.173521 14 H 2.211484 1.102390 3.806056 3.512349 2.496364 15 C 2.891648 2.394516 1.392963 2.496671 3.834205 16 H 3.987846 3.395479 2.172277 3.475885 4.932103 17 C 2.496674 1.393028 2.394491 2.891621 3.391682 18 H 3.475893 2.172372 3.395435 3.987772 4.311025 19 C 4.319131 3.769089 2.830919 3.896470 4.643476 20 C 3.897403 2.831773 3.768445 4.319706 4.044294 21 O 4.678438 3.717168 3.715948 4.678071 4.982952 22 O 4.625803 3.374760 4.840624 5.306241 4.725156 23 O 5.305375 4.841414 3.373626 4.624234 5.697884 6 7 8 9 10 6 H 0.000000 7 H 2.900717 0.000000 8 H 2.259120 1.801009 0.000000 9 C 3.795936 3.260908 4.194553 0.000000 10 H 3.667655 3.341973 4.421953 1.092963 0.000000 11 C 4.193557 2.720839 3.795747 1.408374 2.234718 12 H 4.418704 2.230241 3.665734 2.234763 2.697803 13 H 4.218222 2.495958 2.598021 3.666578 4.404050 14 H 2.597332 4.173900 4.217893 2.560911 2.489834 15 C 3.473821 3.391520 2.984925 3.048314 3.896149 16 H 4.504935 4.310768 3.824320 3.864221 4.817738 17 C 2.984879 3.834229 3.473542 2.706314 3.377573 18 H 3.824175 4.932138 4.504497 3.376332 4.054558 19 C 5.350853 4.042600 4.845631 2.329803 3.348469 20 C 4.846468 4.644393 5.351161 1.489334 2.250379 21 O 5.654464 4.982331 5.653935 2.360230 3.343530 22 O 5.439220 5.699330 6.293564 2.503582 2.931489 23 O 6.293063 4.722359 5.437763 3.538325 4.535203 11 12 13 14 15 11 C 0.000000 12 H 1.092948 0.000000 13 H 2.560834 2.489826 0.000000 14 H 3.666398 4.402289 4.888667 0.000000 15 C 2.706678 3.377336 2.165644 3.394327 0.000000 16 H 3.376860 4.055024 2.506300 4.306563 1.100629 17 C 3.048616 3.895391 3.394295 2.165672 1.397369 18 H 3.864860 4.817504 4.306510 2.506384 2.171847 19 C 1.489263 2.250633 2.958686 4.461959 2.893149 20 C 2.329825 3.348910 4.460503 2.960817 3.398464 21 O 2.360193 3.343978 4.112694 4.115227 3.313824 22 O 3.538337 4.535685 5.602827 3.115806 4.269521 23 O 2.503523 2.931702 3.112943 5.604481 3.469382 16 17 18 19 20 16 H 0.000000 17 C 2.171900 0.000000 18 H 2.508764 1.100613 0.000000 19 C 3.084337 3.399861 3.903717 0.000000 20 C 3.901431 2.892821 3.083971 2.279242 0.000000 21 O 3.457849 3.314749 3.459596 1.408953 1.408968 22 O 4.704374 3.468577 3.317378 3.407006 1.220552 23 O 3.318684 4.271432 4.707564 1.220565 3.407011 21 22 23 21 O 0.000000 22 O 2.234863 0.000000 23 O 2.234840 4.439169 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401829 0.760654 -0.516998 2 6 0 1.304052 1.357532 0.295671 3 6 0 1.303169 -1.357004 0.298003 4 6 0 2.401530 -0.762335 -0.515494 5 1 0 2.352509 1.142505 -1.571314 6 1 0 3.376601 1.128956 -0.089997 7 1 0 2.351943 -1.146265 -1.569051 8 1 0 3.376086 -1.130162 -0.087665 9 6 0 -0.277548 0.704217 -1.025900 10 1 0 0.140994 1.348887 -1.802939 11 6 0 -0.277175 -0.704157 -1.025694 12 1 0 0.143145 -1.348915 -1.801679 13 1 0 1.152505 -2.444050 0.193591 14 1 0 1.154692 2.444615 0.189815 15 6 0 0.846514 -0.697320 1.436700 16 1 0 0.349508 -1.252198 2.246935 17 6 0 0.847173 0.700048 1.435629 18 1 0 0.350844 1.256565 2.245132 19 6 0 -1.467040 -1.139811 -0.243177 20 6 0 -1.467438 1.139431 -0.243041 21 8 0 -2.155358 -0.000348 0.218330 22 8 0 -1.950159 2.219292 0.058002 23 8 0 -1.949384 -2.219877 0.057790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577876 0.8579235 0.6508499 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 468.6082234631 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000846 -0.000011 0.000476 Ang= 0.11 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) = -0.515046120593E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003795 -0.000003103 0.000011168 2 6 0.000034603 0.000017030 -0.000030730 3 6 0.000050936 -0.000037175 -0.000063137 4 6 -0.000033031 0.000018681 0.000010522 5 1 -0.000020751 0.000001375 0.000003388 6 1 0.000004278 -0.000005820 -0.000004811 7 1 0.000021294 0.000002954 -0.000002714 8 1 0.000001947 -0.000007241 -0.000001358 9 6 -0.000028211 0.000156146 -0.000001823 10 1 0.000036879 -0.000004264 0.000023575 11 6 -0.000029295 -0.000143399 0.000017413 12 1 -0.000039654 0.000006755 -0.000010795 13 1 0.000004728 0.000015648 -0.000000274 14 1 -0.000013493 -0.000018487 -0.000008968 15 6 -0.000019677 0.000166573 0.000065826 16 1 -0.000001250 0.000004760 0.000000302 17 6 -0.000037469 -0.000161320 0.000018676 18 1 -0.000003799 0.000008826 0.000000163 19 6 0.000036868 0.000007436 -0.000007213 20 6 0.000023156 -0.000048374 -0.000037412 21 8 0.000009065 0.000018019 0.000010998 22 8 0.000000325 0.000005409 0.000008842 23 8 -0.000001245 -0.000000430 -0.000001639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166573 RMS 0.000043627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125090 RMS 0.000017390 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05263 0.00191 0.00433 0.00903 0.01009 Eigenvalues --- 0.01170 0.01343 0.01395 0.01910 0.02208 Eigenvalues --- 0.02273 0.02617 0.02798 0.03343 0.03650 Eigenvalues --- 0.03726 0.03753 0.04177 0.04239 0.04478 Eigenvalues --- 0.04482 0.04619 0.04879 0.05307 0.06295 Eigenvalues --- 0.06560 0.07384 0.07727 0.08058 0.08104 Eigenvalues --- 0.08966 0.10011 0.10151 0.10486 0.12468 Eigenvalues --- 0.13775 0.15677 0.16946 0.18035 0.28186 Eigenvalues --- 0.31844 0.32326 0.32448 0.33057 0.36286 Eigenvalues --- 0.36397 0.37526 0.39618 0.39711 0.40158 Eigenvalues --- 0.41825 0.42182 0.42294 0.42720 0.44322 Eigenvalues --- 0.46222 0.49224 0.52580 0.54625 0.67589 Eigenvalues --- 0.75238 1.19513 1.20745 Eigenvectors required to have negative eigenvalues: R9 R5 D63 D65 D52 1 0.54834 0.53965 -0.15073 0.14882 -0.14410 D29 D69 D77 D28 D53 1 0.14371 0.13485 -0.13344 0.12744 -0.12707 RFO step: Lambda0=1.159398856D-08 Lambda=-3.31513124D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054445 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81678 -0.00002 0.00000 -0.00005 -0.00005 2.81673 R2 2.87803 -0.00001 0.00000 -0.00006 -0.00006 2.87798 R3 2.12106 0.00000 0.00000 0.00001 0.00001 2.12108 R4 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R5 4.08584 -0.00004 0.00000 0.00008 0.00008 4.08593 R6 2.08321 -0.00002 0.00000 -0.00002 -0.00002 2.08319 R7 2.63244 0.00004 0.00000 0.00006 0.00006 2.63251 R8 2.81677 -0.00001 0.00000 -0.00010 -0.00010 2.81667 R9 4.08630 0.00001 0.00000 0.00020 0.00020 4.08650 R10 2.08322 -0.00002 0.00000 -0.00004 -0.00004 2.08318 R11 2.63232 0.00008 0.00000 0.00018 0.00018 2.63249 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12802 0.00000 0.00000 0.00004 0.00004 2.12805 R14 2.06540 -0.00001 0.00000 -0.00005 -0.00005 2.06535 R15 2.66144 0.00009 0.00000 0.00020 0.00020 2.66164 R16 2.81443 -0.00005 0.00000 -0.00010 -0.00010 2.81433 R17 2.06537 -0.00001 0.00000 -0.00004 -0.00004 2.06533 R18 2.81430 -0.00004 0.00000 -0.00004 -0.00004 2.81425 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.64064 -0.00013 0.00000 -0.00017 -0.00017 2.64048 R21 2.07986 0.00001 0.00000 0.00003 0.00003 2.07988 R22 2.66253 0.00001 0.00000 0.00001 0.00001 2.66254 R23 2.30653 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66256 0.00000 0.00000 -0.00005 -0.00005 2.66251 R25 2.30651 0.00001 0.00000 0.00002 0.00002 2.30653 A1 1.98204 0.00000 0.00000 -0.00003 -0.00003 1.98201 A2 1.92147 -0.00001 0.00000 -0.00017 -0.00017 1.92131 A3 1.87528 0.00000 0.00000 0.00014 0.00014 1.87542 A4 1.91891 0.00001 0.00000 0.00000 0.00000 1.91891 A5 1.90376 -0.00001 0.00000 -0.00001 -0.00001 1.90375 A6 1.85765 0.00000 0.00000 0.00008 0.00008 1.85773 A7 1.65539 0.00001 0.00000 -0.00007 -0.00007 1.65532 A8 2.02896 0.00000 0.00000 0.00004 0.00004 2.02901 A9 2.09290 0.00000 0.00000 0.00007 0.00007 2.09297 A10 1.71142 -0.00002 0.00000 -0.00023 -0.00023 1.71120 A11 1.68873 0.00000 0.00000 -0.00002 -0.00002 1.68871 A12 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A13 1.65489 0.00001 0.00000 0.00027 0.00027 1.65516 A14 2.02909 0.00000 0.00000 0.00002 0.00002 2.02910 A15 2.09298 -0.00001 0.00000 0.00001 0.00001 2.09299 A16 1.71110 -0.00001 0.00000 -0.00001 -0.00001 1.71109 A17 1.68891 -0.00001 0.00000 -0.00021 -0.00021 1.68870 A18 2.09395 0.00000 0.00000 -0.00004 -0.00004 2.09390 A19 1.98192 -0.00001 0.00000 0.00004 0.00004 1.98196 A20 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A21 1.90376 0.00000 0.00000 0.00002 0.00002 1.90378 A22 1.92118 0.00001 0.00000 0.00015 0.00015 1.92133 A23 1.87554 0.00000 0.00000 -0.00008 -0.00008 1.87546 A24 1.85784 -0.00001 0.00000 -0.00014 -0.00014 1.85770 A25 1.54700 -0.00001 0.00000 -0.00021 -0.00021 1.54679 A26 1.87746 0.00000 0.00000 0.00012 0.00012 1.87758 A27 1.74654 0.00000 0.00000 -0.00056 -0.00056 1.74598 A28 2.20166 0.00001 0.00000 0.00003 0.00003 2.20169 A29 2.10283 0.00001 0.00000 0.00036 0.00036 2.10320 A30 1.86749 -0.00002 0.00000 -0.00007 -0.00007 1.86742 A31 1.87779 -0.00003 0.00000 -0.00022 -0.00022 1.87757 A32 1.54625 0.00002 0.00000 0.00047 0.00047 1.54672 A33 1.74563 0.00000 0.00000 -0.00005 -0.00005 1.74558 A34 2.20176 0.00000 0.00000 -0.00004 -0.00004 2.20172 A35 1.86753 0.00000 0.00000 -0.00001 -0.00001 1.86751 A36 2.10336 0.00000 0.00000 -0.00007 -0.00007 2.10329 A37 2.10722 0.00000 0.00000 -0.00004 -0.00004 2.10717 A38 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A39 2.10009 -0.00001 0.00000 0.00005 0.00005 2.10014 A40 2.06322 0.00001 0.00000 0.00000 0.00000 2.06322 A41 2.10730 -0.00001 0.00000 -0.00010 -0.00010 2.10720 A42 2.10002 0.00000 0.00000 0.00012 0.00012 2.10015 A43 1.90271 -0.00001 0.00000 0.00001 0.00001 1.90272 A44 2.35203 0.00000 0.00000 0.00002 0.00002 2.35205 A45 2.02841 0.00000 0.00000 -0.00003 -0.00003 2.02838 A46 1.90267 0.00001 0.00000 0.00008 0.00008 1.90275 A47 2.35204 0.00000 0.00000 -0.00005 -0.00005 2.35199 A48 2.02844 -0.00001 0.00000 -0.00003 -0.00003 2.02841 A49 1.88435 0.00001 0.00000 -0.00001 -0.00001 1.88433 D1 -1.19469 -0.00001 0.00000 0.00009 0.00009 -1.19459 D2 -2.96547 0.00000 0.00000 0.00038 0.00038 -2.96509 D3 0.56221 -0.00001 0.00000 0.00004 0.00004 0.56225 D4 0.96543 -0.00001 0.00000 -0.00006 -0.00006 0.96538 D5 -0.80536 0.00000 0.00000 0.00023 0.00023 -0.80513 D6 2.72232 0.00000 0.00000 -0.00011 -0.00011 2.72222 D7 2.98156 0.00000 0.00000 0.00003 0.00003 2.98159 D8 1.21077 0.00001 0.00000 0.00031 0.00031 1.21108 D9 -1.54473 0.00000 0.00000 -0.00002 -0.00002 -1.54476 D10 0.00036 0.00000 0.00000 -0.00020 -0.00020 0.00016 D11 2.16140 0.00001 0.00000 0.00003 0.00003 2.16143 D12 -2.09071 0.00000 0.00000 -0.00013 -0.00013 -2.09085 D13 -2.16116 0.00000 0.00000 0.00004 0.00004 -2.16112 D14 -0.00011 0.00001 0.00000 0.00027 0.00027 0.00016 D15 2.03096 0.00001 0.00000 0.00011 0.00011 2.03106 D16 2.09119 0.00000 0.00000 -0.00005 -0.00005 2.09114 D17 -2.03095 0.00001 0.00000 0.00018 0.00018 -2.03077 D18 0.00011 0.00000 0.00000 0.00002 0.00002 0.00013 D19 -1.12285 0.00000 0.00000 0.00074 0.00074 -1.12211 D20 1.10570 0.00001 0.00000 0.00073 0.00073 1.10642 D21 3.05302 -0.00001 0.00000 0.00046 0.00046 3.05348 D22 0.92630 0.00000 0.00000 0.00073 0.00073 0.92703 D23 -3.12833 0.00001 0.00000 0.00071 0.00071 -3.12762 D24 -1.18101 -0.00001 0.00000 0.00045 0.00045 -1.18056 D25 3.04964 0.00000 0.00000 0.00069 0.00069 3.05033 D26 -1.00499 0.00000 0.00000 0.00067 0.00067 -1.00432 D27 0.94233 -0.00001 0.00000 0.00041 0.00041 0.94273 D28 -0.58817 0.00001 0.00000 0.00021 0.00021 -0.58795 D29 2.72307 0.00000 0.00000 0.00004 0.00004 2.72311 D30 1.14974 0.00002 0.00000 0.00014 0.00014 1.14987 D31 -1.82221 0.00001 0.00000 -0.00004 -0.00004 -1.82225 D32 2.95391 0.00000 0.00000 -0.00014 -0.00014 2.95377 D33 -0.01803 -0.00001 0.00000 -0.00032 -0.00032 -0.01835 D34 1.19418 0.00001 0.00000 0.00010 0.00010 1.19428 D35 -0.96564 0.00000 0.00000 -0.00004 -0.00004 -0.96568 D36 -2.98197 0.00000 0.00000 0.00009 0.00009 -2.98188 D37 2.96437 0.00001 0.00000 0.00023 0.00023 2.96460 D38 0.80455 0.00000 0.00000 0.00009 0.00009 0.80464 D39 -1.21178 0.00000 0.00000 0.00022 0.00022 -1.21156 D40 -0.56264 0.00001 0.00000 0.00018 0.00018 -0.56246 D41 -2.72245 0.00000 0.00000 0.00004 0.00004 -2.72242 D42 1.54440 0.00001 0.00000 0.00017 0.00017 1.54457 D43 -1.10783 0.00001 0.00000 0.00079 0.00079 -1.10703 D44 1.12062 0.00001 0.00000 0.00088 0.00088 1.12150 D45 -3.05492 0.00001 0.00000 0.00090 0.00090 -3.05403 D46 3.12623 0.00000 0.00000 0.00072 0.00072 3.12696 D47 -0.92850 0.00000 0.00000 0.00081 0.00081 -0.92769 D48 1.17914 0.00001 0.00000 0.00083 0.00083 1.17996 D49 1.00287 0.00000 0.00000 0.00082 0.00082 1.00370 D50 -3.05186 0.00000 0.00000 0.00091 0.00091 -3.05095 D51 -0.94422 0.00001 0.00000 0.00093 0.00093 -0.94330 D52 -2.72321 0.00000 0.00000 0.00002 0.00002 -2.72320 D53 0.58784 0.00000 0.00000 0.00006 0.00006 0.58790 D54 1.82252 -0.00001 0.00000 -0.00018 -0.00018 1.82235 D55 -1.14961 -0.00001 0.00000 -0.00013 -0.00013 -1.14974 D56 0.01861 0.00000 0.00000 -0.00002 -0.00002 0.01859 D57 -2.95352 0.00000 0.00000 0.00003 0.00003 -2.95350 D58 0.00122 -0.00001 0.00000 -0.00087 -0.00087 0.00034 D59 -1.77065 -0.00001 0.00000 -0.00130 -0.00130 -1.77195 D60 1.86389 -0.00002 0.00000 -0.00102 -0.00102 1.86286 D61 1.77377 -0.00001 0.00000 -0.00104 -0.00104 1.77273 D62 0.00190 -0.00002 0.00000 -0.00147 -0.00147 0.00043 D63 -2.64675 -0.00002 0.00000 -0.00119 -0.00119 -2.64794 D64 -1.86231 0.00000 0.00000 -0.00027 -0.00027 -1.86258 D65 2.64900 -0.00001 0.00000 -0.00069 -0.00069 2.64831 D66 0.00035 -0.00001 0.00000 -0.00042 -0.00042 -0.00006 D67 -1.94986 0.00001 0.00000 0.00060 0.00060 -1.94926 D68 1.20219 0.00000 0.00000 0.00028 0.00028 1.20247 D69 2.68597 0.00001 0.00000 0.00111 0.00111 2.68708 D70 -0.44517 0.00000 0.00000 0.00079 0.00079 -0.44438 D71 0.00522 0.00001 0.00000 0.00048 0.00048 0.00571 D72 -3.12592 -0.00001 0.00000 0.00017 0.00017 -3.12575 D73 1.94927 -0.00003 0.00000 -0.00004 -0.00004 1.94923 D74 -1.20244 -0.00002 0.00000 -0.00016 -0.00016 -1.20260 D75 -0.00582 0.00001 0.00000 0.00022 0.00022 -0.00560 D76 3.12565 0.00001 0.00000 0.00010 0.00010 3.12575 D77 -2.68787 0.00000 0.00000 0.00047 0.00047 -2.68741 D78 0.44360 0.00001 0.00000 0.00035 0.00035 0.44395 D79 0.00038 -0.00001 0.00000 -0.00027 -0.00027 0.00011 D80 2.97305 0.00000 0.00000 -0.00011 -0.00011 2.97294 D81 -2.97247 -0.00001 0.00000 -0.00022 -0.00022 -2.97269 D82 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D83 0.00909 0.00000 0.00000 0.00009 0.00009 0.00918 D84 -3.12449 0.00000 0.00000 0.00018 0.00018 -3.12431 D85 -0.00887 0.00000 0.00000 -0.00035 -0.00035 -0.00921 D86 3.12445 0.00001 0.00000 -0.00010 -0.00010 3.12435 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.599612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402414 0.761637 -0.587694 2 6 0 1.341308 1.357051 0.273276 3 6 0 1.341211 -1.357441 0.271920 4 6 0 2.402439 -0.761323 -0.588364 5 1 0 2.306501 1.144983 -1.638259 6 1 0 3.394998 1.129544 -0.203558 7 1 0 2.306703 -1.143757 -1.639280 8 1 0 3.394976 -1.129562 -0.204425 9 6 0 -0.296652 0.704989 -0.978491 10 1 0 0.087802 1.350304 -1.772388 11 6 0 -0.296601 -0.703492 -0.979580 12 1 0 0.088230 -1.347571 -1.774285 13 1 0 1.186446 -2.444387 0.172849 14 1 0 1.186950 2.444173 0.175427 15 6 0 0.934937 -0.699393 1.430592 16 1 0 0.474305 -1.255571 2.261176 17 6 0 0.935048 0.697886 1.431324 18 1 0 0.474625 1.253272 2.262550 19 6 0 -1.450369 -1.139607 -0.145041 20 6 0 -1.450570 1.139605 -0.143302 21 8 0 -2.117263 -0.000426 0.347583 22 8 0 -1.919336 2.219282 0.179707 23 8 0 -1.919001 -2.219839 0.176310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490548 0.000000 3 C 2.521027 2.714492 0.000000 4 C 1.522960 2.521097 1.490520 0.000000 5 H 1.122427 2.151869 3.292825 2.178414 0.000000 6 H 1.126117 2.120559 3.260248 2.169938 1.800953 7 H 2.178422 3.293007 2.151864 1.122428 2.288740 8 H 2.169956 3.260213 2.120561 1.126117 2.900726 9 C 2.727799 2.162179 2.915431 3.096346 2.721267 10 H 2.665982 2.399180 3.616920 3.349391 2.232213 11 C 3.095942 2.915172 2.162482 2.727857 3.259886 12 H 3.348463 3.616309 2.399378 2.665644 3.339470 13 H 3.512206 3.805916 1.102370 2.211513 4.173513 14 H 2.211478 1.102377 3.805966 3.512264 2.496147 15 C 2.891638 2.394468 1.393056 2.496714 3.834157 16 H 3.987830 3.395472 2.172336 3.475897 4.932058 17 C 2.496730 1.393062 2.394485 2.891655 3.391625 18 H 3.475912 2.172354 3.395497 3.987828 4.310894 19 C 4.319098 3.768521 2.830942 3.896635 4.643611 20 C 3.896900 2.831149 3.768513 4.319408 4.043577 21 O 4.677923 3.716178 3.715947 4.677891 4.982492 22 O 4.625058 3.374018 4.840725 5.305815 4.724068 23 O 5.305425 4.840781 3.373701 4.624591 5.698207 6 7 8 9 10 6 H 0.000000 7 H 2.900618 0.000000 8 H 2.259107 1.800930 0.000000 9 C 3.795925 3.260668 4.194385 0.000000 10 H 3.667085 3.340895 4.421045 1.092936 0.000000 11 C 4.194059 2.721438 3.796068 1.408481 2.234813 12 H 4.420181 2.231903 3.666955 2.234821 2.697876 13 H 4.218100 2.496082 2.597826 3.666569 4.403481 14 H 2.597567 4.173757 4.217967 2.560735 2.489711 15 C 3.473810 3.391653 2.984981 3.048406 3.895892 16 H 4.504901 4.310886 3.824314 3.864402 4.817635 17 C 2.985049 3.834279 3.473685 2.706352 3.377462 18 H 3.824339 4.932194 4.504698 3.376363 4.054599 19 C 5.350706 4.043310 4.845719 2.329857 3.348714 20 C 4.845953 4.644222 5.350904 1.489282 2.250535 21 O 5.653814 4.982600 5.653710 2.360234 3.343809 22 O 5.438434 5.698960 6.293188 2.503519 2.931621 23 O 6.292953 4.723441 5.438015 3.538389 4.535483 11 12 13 14 15 11 C 0.000000 12 H 1.092927 0.000000 13 H 2.560905 2.490063 0.000000 14 H 3.666437 4.402941 4.888561 0.000000 15 C 2.706590 3.377615 2.165682 3.394254 0.000000 16 H 3.376623 4.054931 2.506300 4.306543 1.100629 17 C 3.048487 3.895758 3.394237 2.165699 1.397280 18 H 3.864598 4.817647 4.306533 2.506339 2.171853 19 C 1.489239 2.250549 2.959105 4.461124 2.892420 20 C 2.329810 3.348740 4.460808 2.959729 3.398485 21 O 2.360185 3.343849 4.113146 4.113821 3.313215 22 O 3.538336 4.535510 5.603190 3.114419 4.269690 23 O 2.503512 2.931663 3.113557 5.603565 3.468421 16 17 18 19 20 16 H 0.000000 17 C 2.171850 0.000000 18 H 2.508843 1.100627 0.000000 19 C 3.083455 3.398753 3.902303 0.000000 20 C 3.901734 2.892358 3.083410 2.279213 0.000000 21 O 3.457376 3.313418 3.457852 1.408956 1.408942 22 O 4.704958 3.468241 3.316996 3.406981 1.220564 23 O 3.317287 4.270103 4.705778 1.220567 3.406970 21 22 23 21 O 0.000000 22 O 2.234829 0.000000 23 O 2.234823 4.439122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401704 0.761351 -0.516113 2 6 0 1.303481 1.357352 0.296549 3 6 0 1.303464 -1.357140 0.297179 4 6 0 2.401769 -0.761610 -0.515666 5 1 0 2.352441 1.143924 -1.570178 6 1 0 3.376286 1.129578 -0.088635 7 1 0 2.352704 -1.144816 -1.569512 8 1 0 3.376319 -1.129528 -0.087847 9 6 0 -0.277391 0.704309 -1.026100 10 1 0 0.141864 1.349059 -1.802652 11 6 0 -0.277281 -0.704172 -1.026153 12 1 0 0.142396 -1.348817 -1.802551 13 1 0 1.153249 -2.444165 0.192143 14 1 0 1.153603 2.444396 0.191159 15 6 0 0.846235 -0.698261 1.436225 16 1 0 0.349250 -1.253849 2.245986 17 6 0 0.846303 0.699019 1.435938 18 1 0 0.349491 1.254994 2.245535 19 6 0 -1.466897 -1.139722 -0.243247 20 6 0 -1.467192 1.139491 -0.243188 21 8 0 -2.154976 -0.000208 0.218503 22 8 0 -1.949820 2.219385 0.057938 23 8 0 -1.949302 -2.219737 0.057811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578016 0.8580537 0.6509313 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 468.6186494008 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000049 -0.000024 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) = -0.515047896159E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001012 0.000005687 0.000000801 2 6 0.000005898 0.000008710 -0.000010808 3 6 -0.000016094 -0.000003682 -0.000005917 4 6 0.000000605 0.000001803 -0.000003788 5 1 -0.000001394 0.000000171 -0.000000207 6 1 0.000001561 0.000001144 -0.000002961 7 1 -0.000001696 0.000000559 -0.000000364 8 1 0.000001364 -0.000000355 -0.000000114 9 6 -0.000020212 0.000026174 0.000014841 10 1 0.000003064 -0.000001467 0.000001048 11 6 0.000011472 -0.000037712 0.000026714 12 1 -0.000002193 0.000000434 -0.000000392 13 1 0.000000746 0.000003046 -0.000001539 14 1 -0.000005518 -0.000007234 -0.000000826 15 6 -0.000003971 0.000056234 0.000003269 16 1 -0.000001266 0.000002172 -0.000001299 17 6 -0.000001711 -0.000064556 0.000007462 18 1 -0.000004247 -0.000000985 -0.000002614 19 6 0.000009258 0.000002321 -0.000019940 20 6 0.000027202 0.000003499 -0.000010110 21 8 -0.000001378 0.000002573 0.000003490 22 8 -0.000003262 0.000004753 0.000001052 23 8 0.000002784 -0.000003289 0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064556 RMS 0.000013817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048443 RMS 0.000005884 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05177 0.00210 0.00351 0.00913 0.01018 Eigenvalues --- 0.01170 0.01335 0.01406 0.01913 0.02210 Eigenvalues --- 0.02286 0.02620 0.02793 0.03351 0.03636 Eigenvalues --- 0.03717 0.03813 0.04176 0.04223 0.04482 Eigenvalues --- 0.04493 0.04620 0.04879 0.05305 0.06207 Eigenvalues --- 0.06566 0.07382 0.07715 0.08057 0.08101 Eigenvalues --- 0.08963 0.10011 0.10147 0.10489 0.12481 Eigenvalues --- 0.13775 0.15684 0.16945 0.18036 0.28194 Eigenvalues --- 0.31840 0.32326 0.32448 0.33056 0.36284 Eigenvalues --- 0.36398 0.37528 0.39615 0.39713 0.40158 Eigenvalues --- 0.41825 0.42170 0.42291 0.42722 0.44311 Eigenvalues --- 0.46222 0.49224 0.52396 0.54628 0.67561 Eigenvalues --- 0.75214 1.19513 1.20745 Eigenvectors required to have negative eigenvalues: R9 R5 D65 D52 D29 1 0.55086 0.53611 0.15864 -0.14537 0.14369 D77 D63 D53 D3 D28 1 -0.13802 -0.13602 -0.12905 -0.12759 0.12631 RFO step: Lambda0=8.311788088D-09 Lambda=-3.54320369D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023307 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81673 0.00000 0.00000 -0.00003 -0.00003 2.81669 R2 2.87798 0.00000 0.00000 0.00002 0.00002 2.87800 R3 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 4.08593 -0.00002 0.00000 0.00048 0.00048 4.08641 R6 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R7 2.63251 0.00001 0.00000 -0.00002 -0.00002 2.63249 R8 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R9 4.08650 -0.00002 0.00000 -0.00024 -0.00024 4.08626 R10 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R11 2.63249 0.00001 0.00000 -0.00002 -0.00002 2.63247 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06533 R15 2.66164 0.00002 0.00000 0.00001 0.00001 2.66165 R16 2.81433 -0.00002 0.00000 -0.00010 -0.00010 2.81424 R17 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R18 2.81425 -0.00002 0.00000 -0.00001 -0.00001 2.81424 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.64048 -0.00005 0.00000 -0.00008 -0.00008 2.64040 R21 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R22 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66251 0.00000 0.00000 0.00005 0.00005 2.66256 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 1.98201 0.00000 0.00000 -0.00003 -0.00003 1.98199 A2 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A3 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A4 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A5 1.90375 0.00000 0.00000 0.00002 0.00002 1.90378 A6 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85770 A7 1.65532 0.00000 0.00000 -0.00016 -0.00016 1.65516 A8 2.02901 0.00000 0.00000 0.00009 0.00009 2.02909 A9 2.09297 0.00000 0.00000 0.00006 0.00006 2.09303 A10 1.71120 0.00000 0.00000 -0.00013 -0.00013 1.71106 A11 1.68871 0.00000 0.00000 -0.00008 -0.00008 1.68863 A12 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A13 1.65516 0.00000 0.00000 0.00002 0.00002 1.65519 A14 2.02910 0.00000 0.00000 -0.00004 -0.00004 2.02906 A15 2.09299 0.00000 0.00000 0.00003 0.00003 2.09302 A16 1.71109 0.00000 0.00000 -0.00002 -0.00002 1.71107 A17 1.68870 0.00000 0.00000 -0.00005 -0.00005 1.68864 A18 2.09390 0.00000 0.00000 0.00003 0.00003 2.09393 A19 1.98196 0.00000 0.00000 0.00004 0.00004 1.98199 A20 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A21 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A22 1.92133 0.00000 0.00000 -0.00005 -0.00005 1.92129 A23 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A24 1.85770 0.00000 0.00000 0.00002 0.00002 1.85772 A25 1.54679 0.00000 0.00000 -0.00013 -0.00013 1.54666 A26 1.87758 0.00000 0.00000 -0.00004 -0.00004 1.87754 A27 1.74598 0.00000 0.00000 -0.00021 -0.00021 1.74577 A28 2.20169 0.00000 0.00000 0.00003 0.00003 2.20172 A29 2.10320 0.00000 0.00000 0.00010 0.00010 2.10329 A30 1.86742 0.00000 0.00000 0.00006 0.00006 1.86747 A31 1.87757 0.00000 0.00000 0.00003 0.00003 1.87760 A32 1.54672 0.00000 0.00000 0.00002 0.00002 1.54673 A33 1.74558 0.00000 0.00000 0.00013 0.00013 1.74572 A34 2.20172 0.00000 0.00000 -0.00004 -0.00004 2.20168 A35 1.86751 0.00000 0.00000 -0.00003 -0.00003 1.86749 A36 2.10329 0.00000 0.00000 -0.00002 -0.00002 2.10327 A37 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10717 A38 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A39 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A40 2.06322 0.00001 0.00000 0.00005 0.00005 2.06327 A41 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A42 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10012 A43 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A44 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A45 2.02838 0.00000 0.00000 0.00002 0.00002 2.02840 A46 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A47 2.35199 0.00000 0.00000 0.00005 0.00005 2.35204 A48 2.02841 0.00000 0.00000 -0.00003 -0.00003 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.19459 0.00000 0.00000 0.00011 0.00011 -1.19448 D2 -2.96509 0.00000 0.00000 0.00033 0.00033 -2.96476 D3 0.56225 0.00000 0.00000 -0.00007 -0.00007 0.56218 D4 0.96538 0.00000 0.00000 0.00008 0.00008 0.96546 D5 -0.80513 0.00000 0.00000 0.00030 0.00030 -0.80482 D6 2.72222 0.00000 0.00000 -0.00010 -0.00010 2.72212 D7 2.98159 0.00000 0.00000 0.00007 0.00007 2.98166 D8 1.21108 0.00000 0.00000 0.00029 0.00029 1.21137 D9 -1.54476 0.00000 0.00000 -0.00011 -0.00011 -1.54487 D10 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00002 D11 2.16143 0.00000 0.00000 -0.00018 -0.00018 2.16125 D12 -2.09085 0.00000 0.00000 -0.00017 -0.00017 -2.09102 D13 -2.16112 0.00000 0.00000 -0.00011 -0.00011 -2.16123 D14 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D15 2.03106 0.00000 0.00000 -0.00015 -0.00015 2.03092 D16 2.09114 0.00000 0.00000 -0.00008 -0.00008 2.09105 D17 -2.03077 0.00000 0.00000 -0.00013 -0.00013 -2.03090 D18 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00001 D19 -1.12211 0.00000 0.00000 0.00037 0.00037 -1.12174 D20 1.10642 0.00000 0.00000 0.00035 0.00035 1.10677 D21 3.05348 0.00001 0.00000 0.00031 0.00031 3.05379 D22 0.92703 0.00000 0.00000 0.00040 0.00040 0.92744 D23 -3.12762 0.00000 0.00000 0.00038 0.00038 -3.12723 D24 -1.18056 0.00000 0.00000 0.00035 0.00035 -1.18022 D25 3.05033 0.00000 0.00000 0.00035 0.00035 3.05069 D26 -1.00432 0.00000 0.00000 0.00034 0.00034 -1.00399 D27 0.94273 0.00001 0.00000 0.00030 0.00030 0.94303 D28 -0.58795 0.00000 0.00000 0.00019 0.00019 -0.58776 D29 2.72311 0.00000 0.00000 0.00031 0.00031 2.72342 D30 1.14987 0.00000 0.00000 -0.00004 -0.00004 1.14984 D31 -1.82225 0.00000 0.00000 0.00008 0.00008 -1.82217 D32 2.95377 0.00000 0.00000 -0.00025 -0.00025 2.95352 D33 -0.01835 0.00000 0.00000 -0.00013 -0.00013 -0.01848 D34 1.19428 0.00000 0.00000 0.00019 0.00019 1.19447 D35 -0.96568 0.00000 0.00000 0.00022 0.00022 -0.96546 D36 -2.98188 0.00000 0.00000 0.00021 0.00021 -2.98167 D37 2.96460 0.00000 0.00000 0.00017 0.00017 2.96476 D38 0.80464 0.00000 0.00000 0.00020 0.00020 0.80484 D39 -1.21156 0.00000 0.00000 0.00019 0.00019 -1.21137 D40 -0.56246 0.00000 0.00000 0.00023 0.00023 -0.56222 D41 -2.72242 0.00000 0.00000 0.00026 0.00026 -2.72215 D42 1.54457 0.00000 0.00000 0.00025 0.00025 1.54482 D43 -1.10703 0.00000 0.00000 0.00030 0.00030 -1.10673 D44 1.12150 0.00000 0.00000 0.00028 0.00028 1.12178 D45 -3.05403 0.00000 0.00000 0.00027 0.00027 -3.05376 D46 3.12696 0.00000 0.00000 0.00034 0.00034 3.12730 D47 -0.92769 0.00000 0.00000 0.00032 0.00032 -0.92737 D48 1.17996 0.00000 0.00000 0.00031 0.00031 1.18027 D49 1.00370 0.00000 0.00000 0.00033 0.00033 1.00403 D50 -3.05095 0.00000 0.00000 0.00031 0.00031 -3.05064 D51 -0.94330 0.00000 0.00000 0.00030 0.00030 -0.94300 D52 -2.72320 0.00000 0.00000 -0.00021 -0.00021 -2.72341 D53 0.58790 0.00000 0.00000 -0.00011 -0.00011 0.58779 D54 1.82235 0.00000 0.00000 -0.00022 -0.00022 1.82213 D55 -1.14974 0.00000 0.00000 -0.00011 -0.00011 -1.14985 D56 0.01859 0.00000 0.00000 -0.00016 -0.00016 0.01843 D57 -2.95350 0.00000 0.00000 -0.00006 -0.00006 -2.95356 D58 0.00034 0.00000 0.00000 -0.00036 -0.00036 -0.00002 D59 -1.77195 0.00000 0.00000 -0.00039 -0.00039 -1.77234 D60 1.86286 0.00000 0.00000 -0.00021 -0.00021 1.86265 D61 1.77273 0.00000 0.00000 -0.00055 -0.00055 1.77218 D62 0.00043 0.00000 0.00000 -0.00057 -0.00057 -0.00014 D63 -2.64794 0.00000 0.00000 -0.00040 -0.00040 -2.64834 D64 -1.86258 0.00000 0.00000 -0.00014 -0.00014 -1.86272 D65 2.64831 0.00000 0.00000 -0.00016 -0.00016 2.64815 D66 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D67 -1.94926 0.00000 0.00000 0.00013 0.00013 -1.94914 D68 1.20247 0.00000 0.00000 0.00015 0.00015 1.20262 D69 2.68708 0.00000 0.00000 0.00038 0.00038 2.68746 D70 -0.44438 0.00000 0.00000 0.00040 0.00040 -0.44397 D71 0.00571 0.00000 0.00000 0.00002 0.00002 0.00572 D72 -3.12575 0.00000 0.00000 0.00004 0.00004 -3.12571 D73 1.94923 -0.00001 0.00000 0.00003 0.00003 1.94926 D74 -1.20260 0.00000 0.00000 0.00013 0.00013 -1.20248 D75 -0.00560 0.00000 0.00000 -0.00005 -0.00005 -0.00565 D76 3.12575 0.00000 0.00000 0.00005 0.00005 3.12580 D77 -2.68741 0.00000 0.00000 0.00012 0.00012 -2.68728 D78 0.44395 0.00000 0.00000 0.00022 0.00022 0.44417 D79 0.00011 0.00000 0.00000 -0.00012 -0.00012 -0.00001 D80 2.97294 0.00000 0.00000 -0.00024 -0.00024 2.97270 D81 -2.97269 0.00000 0.00000 -0.00001 -0.00001 -2.97270 D82 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00001 D83 0.00918 0.00000 0.00000 0.00006 0.00006 0.00923 D84 -3.12431 0.00000 0.00000 -0.00002 -0.00002 -3.12433 D85 -0.00921 0.00000 0.00000 -0.00005 -0.00005 -0.00926 D86 3.12435 0.00000 0.00000 -0.00006 -0.00006 3.12429 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-1.356025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1622 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1625 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1224 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4893 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4892 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3973 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1006 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4089 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.561 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0828 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.4537 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9453 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0771 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4402 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.8426 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2534 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.9185 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.0444 -DE/DX = 0.0 ! ! A11 A(9,2,17) 96.7562 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.9723 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.8339 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.2591 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.9195 -DE/DX = 0.0 ! ! A16 A(11,3,13) 98.0382 -DE/DX = 0.0 ! ! A17 A(11,3,15) 96.7552 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.9718 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5578 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.9458 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.0785 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.0843 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.4557 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.4381 -DE/DX = 0.0 ! ! A25 A(2,9,10) 88.6244 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.5775 -DE/DX = 0.0 ! ! A27 A(2,9,20) 100.037 -DE/DX = 0.0 ! ! A28 A(10,9,11) 126.1476 -DE/DX = 0.0 ! ! A29 A(10,9,20) 120.5042 -DE/DX = 0.0 ! ! A30 A(11,9,20) 106.9952 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.577 -DE/DX = 0.0 ! ! A32 A(3,11,12) 88.6204 -DE/DX = 0.0 ! ! A33 A(3,11,19) 100.0146 -DE/DX = 0.0 ! ! A34 A(9,11,12) 126.1493 -DE/DX = 0.0 ! ! A35 A(9,11,19) 107.0006 -DE/DX = 0.0 ! ! A36 A(12,11,19) 120.5098 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.7322 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.2155 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.329 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.2139 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.7337 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.3295 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.0176 -DE/DX = 0.0 ! ! A44 A(11,19,23) 134.7624 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2177 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0194 -DE/DX = 0.0 ! ! A47 A(9,20,22) 134.759 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.2194 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9644 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -68.445 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.8874 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.2145 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.312 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.1303 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 155.9716 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.8324 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.39 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -88.5081 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.8409 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7967 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.823 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.009 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.3713 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.8132 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3548 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0076 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -64.2922 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 63.3934 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 174.9514 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 53.1151 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -179.1993 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -67.6413 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 174.7711 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -57.5433 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 54.0146 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -33.6873 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 156.0227 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 65.8828 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -104.4073 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 169.2384 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.0516 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 68.427 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -55.3296 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -170.8493 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.8589 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 46.1023 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.4174 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -32.2263 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -155.9829 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 88.4973 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -63.4284 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 64.2574 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -174.9829 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 179.1614 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -53.1528 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 67.6068 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 57.5076 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -174.8066 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -54.0469 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -156.0277 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 33.6841 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 104.4128 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -65.8754 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.0653 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -169.2229 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0197 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -101.5254 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 106.7343 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 101.5697 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0246 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -151.7158 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -106.7181 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 151.7369 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) -0.0035 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) -111.6845 -DE/DX = 0.0 ! ! D68 D(2,9,20,22) 68.8966 -DE/DX = 0.0 ! ! D69 D(10,9,20,21) 153.9581 -DE/DX = 0.0 ! ! D70 D(10,9,20,22) -25.4609 -DE/DX = 0.0 ! ! D71 D(11,9,20,21) 0.3269 -DE/DX = 0.0 ! ! D72 D(11,9,20,22) -179.092 -DE/DX = 0.0 ! ! D73 D(3,11,19,21) 111.6826 -DE/DX = 0.0 ! ! D74 D(3,11,19,23) -68.904 -DE/DX = 0.0 ! ! D75 D(9,11,19,21) -0.321 -DE/DX = 0.0 ! ! D76 D(9,11,19,23) 179.0924 -DE/DX = 0.0 ! ! D77 D(12,11,19,21) -153.977 -DE/DX = 0.0 ! ! D78 D(12,11,19,23) 25.4364 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) 0.0062 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 170.337 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -170.3226 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0081 -DE/DX = 0.0 ! ! D83 D(11,19,21,20) 0.5257 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.01 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -0.5279 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 179.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402414 0.761637 -0.587694 2 6 0 1.341308 1.357051 0.273276 3 6 0 1.341211 -1.357441 0.271920 4 6 0 2.402439 -0.761323 -0.588364 5 1 0 2.306501 1.144983 -1.638259 6 1 0 3.394998 1.129544 -0.203558 7 1 0 2.306703 -1.143757 -1.639280 8 1 0 3.394976 -1.129562 -0.204425 9 6 0 -0.296652 0.704989 -0.978491 10 1 0 0.087802 1.350304 -1.772388 11 6 0 -0.296601 -0.703492 -0.979580 12 1 0 0.088230 -1.347571 -1.774285 13 1 0 1.186446 -2.444387 0.172849 14 1 0 1.186950 2.444173 0.175427 15 6 0 0.934937 -0.699393 1.430592 16 1 0 0.474305 -1.255571 2.261176 17 6 0 0.935048 0.697886 1.431324 18 1 0 0.474625 1.253272 2.262550 19 6 0 -1.450369 -1.139607 -0.145041 20 6 0 -1.450570 1.139605 -0.143302 21 8 0 -2.117263 -0.000426 0.347583 22 8 0 -1.919336 2.219282 0.179707 23 8 0 -1.919001 -2.219839 0.176310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490548 0.000000 3 C 2.521027 2.714492 0.000000 4 C 1.522960 2.521097 1.490520 0.000000 5 H 1.122427 2.151869 3.292825 2.178414 0.000000 6 H 1.126117 2.120559 3.260248 2.169938 1.800953 7 H 2.178422 3.293007 2.151864 1.122428 2.288740 8 H 2.169956 3.260213 2.120561 1.126117 2.900726 9 C 2.727799 2.162179 2.915431 3.096346 2.721267 10 H 2.665982 2.399180 3.616920 3.349391 2.232213 11 C 3.095942 2.915172 2.162482 2.727857 3.259886 12 H 3.348463 3.616309 2.399378 2.665644 3.339470 13 H 3.512206 3.805916 1.102370 2.211513 4.173513 14 H 2.211478 1.102377 3.805966 3.512264 2.496147 15 C 2.891638 2.394468 1.393056 2.496714 3.834157 16 H 3.987830 3.395472 2.172336 3.475897 4.932058 17 C 2.496730 1.393062 2.394485 2.891655 3.391625 18 H 3.475912 2.172354 3.395497 3.987828 4.310894 19 C 4.319098 3.768521 2.830942 3.896635 4.643611 20 C 3.896900 2.831149 3.768513 4.319408 4.043577 21 O 4.677923 3.716178 3.715947 4.677891 4.982492 22 O 4.625058 3.374018 4.840725 5.305815 4.724068 23 O 5.305425 4.840781 3.373701 4.624591 5.698207 6 7 8 9 10 6 H 0.000000 7 H 2.900618 0.000000 8 H 2.259107 1.800930 0.000000 9 C 3.795925 3.260668 4.194385 0.000000 10 H 3.667085 3.340895 4.421045 1.092936 0.000000 11 C 4.194059 2.721438 3.796068 1.408481 2.234813 12 H 4.420181 2.231903 3.666955 2.234821 2.697876 13 H 4.218100 2.496082 2.597826 3.666569 4.403481 14 H 2.597567 4.173757 4.217967 2.560735 2.489711 15 C 3.473810 3.391653 2.984981 3.048406 3.895892 16 H 4.504901 4.310886 3.824314 3.864402 4.817635 17 C 2.985049 3.834279 3.473685 2.706352 3.377462 18 H 3.824339 4.932194 4.504698 3.376363 4.054599 19 C 5.350706 4.043310 4.845719 2.329857 3.348714 20 C 4.845953 4.644222 5.350904 1.489282 2.250535 21 O 5.653814 4.982600 5.653710 2.360234 3.343809 22 O 5.438434 5.698960 6.293188 2.503519 2.931621 23 O 6.292953 4.723441 5.438015 3.538389 4.535483 11 12 13 14 15 11 C 0.000000 12 H 1.092927 0.000000 13 H 2.560905 2.490063 0.000000 14 H 3.666437 4.402941 4.888561 0.000000 15 C 2.706590 3.377615 2.165682 3.394254 0.000000 16 H 3.376623 4.054931 2.506300 4.306543 1.100629 17 C 3.048487 3.895758 3.394237 2.165699 1.397280 18 H 3.864598 4.817647 4.306533 2.506339 2.171853 19 C 1.489239 2.250549 2.959105 4.461124 2.892420 20 C 2.329810 3.348740 4.460808 2.959729 3.398485 21 O 2.360185 3.343849 4.113146 4.113821 3.313215 22 O 3.538336 4.535510 5.603190 3.114419 4.269690 23 O 2.503512 2.931663 3.113557 5.603565 3.468421 16 17 18 19 20 16 H 0.000000 17 C 2.171850 0.000000 18 H 2.508843 1.100627 0.000000 19 C 3.083455 3.398753 3.902303 0.000000 20 C 3.901734 2.892358 3.083410 2.279213 0.000000 21 O 3.457376 3.313418 3.457852 1.408956 1.408942 22 O 4.704958 3.468241 3.316996 3.406981 1.220564 23 O 3.317287 4.270103 4.705778 1.220567 3.406970 21 22 23 21 O 0.000000 22 O 2.234829 0.000000 23 O 2.234823 4.439122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401704 0.761351 -0.516113 2 6 0 1.303481 1.357352 0.296549 3 6 0 1.303464 -1.357140 0.297179 4 6 0 2.401769 -0.761610 -0.515666 5 1 0 2.352441 1.143924 -1.570178 6 1 0 3.376286 1.129578 -0.088635 7 1 0 2.352704 -1.144816 -1.569512 8 1 0 3.376319 -1.129528 -0.087847 9 6 0 -0.277391 0.704309 -1.026100 10 1 0 0.141864 1.349059 -1.802652 11 6 0 -0.277281 -0.704172 -1.026153 12 1 0 0.142396 -1.348817 -1.802551 13 1 0 1.153249 -2.444165 0.192143 14 1 0 1.153603 2.444396 0.191159 15 6 0 0.846235 -0.698261 1.436225 16 1 0 0.349250 -1.253849 2.245986 17 6 0 0.846303 0.699019 1.435938 18 1 0 0.349491 1.254994 2.245535 19 6 0 -1.466897 -1.139722 -0.243247 20 6 0 -1.467192 1.139491 -0.243188 21 8 0 -2.154976 -0.000208 0.218503 22 8 0 -1.949820 2.219385 0.057938 23 8 0 -1.949302 -2.219737 0.057811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578016 0.8580537 0.6509313 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909896 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900627 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206817 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861287 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150332 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 3.678877 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678902 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258653 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken charges: 1 1 C -0.140041 2 C -0.083421 3 C -0.083404 4 C -0.140038 5 H 0.090104 6 H 0.099373 7 H 0.090107 8 H 0.099376 9 C -0.206817 10 H 0.173260 11 C -0.206959 12 H 0.173267 13 H 0.138727 14 H 0.138713 15 C -0.150380 16 H 0.152714 17 C -0.150332 18 H 0.152714 19 C 0.321123 20 C 0.321098 21 O -0.258653 22 O -0.265258 23 O -0.265271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049435 2 C 0.055292 3 C 0.055324 4 C 0.049446 9 C -0.033557 11 C -0.033693 15 C 0.002334 17 C 0.002382 19 C 0.321123 20 C 0.321098 21 O -0.258653 22 O -0.265258 23 O -0.265271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= 0.0009 Z= -1.9276 Tot= 6.1663 N-N= 4.686186494008D+02 E-N=-8.394409046744D+02 KE=-4.711697745247D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C10H10O3|DSB113|10-Mar-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,2.4024141223,0.7616372037,-0.5 876936565|C,1.3413083075,1.3570510616,0.2732760144|C,1.341211363,-1.35 74408725,0.271919943|C,2.4024385418,-0.7613228932,-0.5883643605|H,2.30 65012281,1.1449830802,-1.6382594761|H,3.3949979288,1.1295444828,-0.203 5575378|H,2.3067029208,-1.1437565769,-1.6392801687|H,3.3949755334,-1.1 29561967,-0.2044245081|C,-0.2966520055,0.7049887908,-0.9784906781|H,0. 087802071,1.3503039128,-1.7723882801|C,-0.2966005429,-0.7034916301,-0. 9795795563|H,0.088229926,-1.3475710531,-1.7742850522|H,1.1864461482,-2 .4443869999,0.1728488291|H,1.1869499132,2.4441734195,0.1754269093|C,0. 9349374733,-0.6993930505,1.4305917366|H,0.4743052642,-1.2555706468,2.2 611756984|C,0.9350481587,0.6978864482,1.4313241726|H,0.4746253997,1.25 32723474,2.2625499932|C,-1.4503691655,-1.1396065126,-0.145040875|C,-1. 4505702487,1.1396054109,-0.1433015592|O,-2.1172630017,-0.0004259071,0. 3475829786|O,-1.9193362164,2.2192818041,0.1797072177|O,-1.9190012894,- 2.2198386524,0.1763100758||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05 15048|RMSD=6.525e-009|RMSF=1.382e-005|Dipole=2.2685627,0.0008885,-0.85 97432|PG=C01 [X(C10H10O3)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:13:45 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4024141223,0.7616372037,-0.5876936565 C,0,1.3413083075,1.3570510616,0.2732760144 C,0,1.341211363,-1.3574408725,0.271919943 C,0,2.4024385418,-0.7613228932,-0.5883643605 H,0,2.3065012281,1.1449830802,-1.6382594761 H,0,3.3949979288,1.1295444828,-0.2035575378 H,0,2.3067029208,-1.1437565769,-1.6392801687 H,0,3.3949755334,-1.129561967,-0.2044245081 C,0,-0.2966520055,0.7049887908,-0.9784906781 H,0,0.087802071,1.3503039128,-1.7723882801 C,0,-0.2966005429,-0.7034916301,-0.9795795563 H,0,0.088229926,-1.3475710531,-1.7742850522 H,0,1.1864461482,-2.4443869999,0.1728488291 H,0,1.1869499132,2.4441734195,0.1754269093 C,0,0.9349374733,-0.6993930505,1.4305917366 H,0,0.4743052642,-1.2555706468,2.2611756984 C,0,0.9350481587,0.6978864482,1.4313241726 H,0,0.4746253997,1.2532723474,2.2625499932 C,0,-1.4503691655,-1.1396065126,-0.145040875 C,0,-1.4505702487,1.1396054109,-0.1433015592 O,0,-2.1172630017,-0.0004259071,0.3475829786 O,0,-1.9193362164,2.2192818041,0.1797072177 O,0,-1.9190012894,-2.2198386524,0.1763100758 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1224 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.1622 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1625 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3931 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4893 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3973 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1006 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.561 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0828 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 107.4537 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.9453 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.0771 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.4402 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.8426 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2534 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.9185 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.0444 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 96.7562 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 119.9723 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 94.8339 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.2591 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 119.9195 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.0382 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 96.7552 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 119.9718 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 113.5578 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 109.9458 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.0785 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.0843 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 107.4557 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.4381 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 88.6244 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.5775 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 100.037 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 126.1476 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 120.5042 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 106.9952 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.577 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 88.6204 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 100.0146 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 126.1493 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 107.0006 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 120.5098 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.7322 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.2155 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.329 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.2139 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.7337 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 120.3295 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 109.0176 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 134.7624 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2177 calculate D2E/DX2 analytically ! ! A46 A(9,20,21) 109.0194 calculate D2E/DX2 analytically ! ! A47 A(9,20,22) 134.759 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.2194 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9644 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -68.445 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.8874 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 32.2145 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.312 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -46.1303 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 155.9716 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 170.8324 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 69.39 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -88.5081 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0089 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 123.8409 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -119.7967 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -123.823 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.009 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.3713 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 119.8132 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.3548 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0076 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -64.2922 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 63.3934 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) 174.9514 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 53.1151 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -179.1993 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -67.6413 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 174.7711 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -57.5433 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 54.0146 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -33.6873 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 156.0227 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 65.8828 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -104.4073 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 169.2384 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.0516 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 68.427 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -55.3296 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -170.8493 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 169.8589 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 46.1023 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -69.4174 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -32.2263 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -155.9829 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 88.4973 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -63.4284 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 64.2574 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) -174.9829 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 179.1614 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -53.1528 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 67.6068 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 57.5076 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -174.8066 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -54.0469 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -156.0277 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 33.6841 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 104.4128 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -65.8754 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.0653 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -169.2229 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0197 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -101.5254 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 106.7343 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 101.5697 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0246 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -151.7158 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -106.7181 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 151.7369 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) -0.0035 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,21) -111.6845 calculate D2E/DX2 analytically ! ! D68 D(2,9,20,22) 68.8966 calculate D2E/DX2 analytically ! ! D69 D(10,9,20,21) 153.9581 calculate D2E/DX2 analytically ! ! D70 D(10,9,20,22) -25.4609 calculate D2E/DX2 analytically ! ! D71 D(11,9,20,21) 0.3269 calculate D2E/DX2 analytically ! ! D72 D(11,9,20,22) -179.092 calculate D2E/DX2 analytically ! ! D73 D(3,11,19,21) 111.6826 calculate D2E/DX2 analytically ! ! D74 D(3,11,19,23) -68.904 calculate D2E/DX2 analytically ! ! D75 D(9,11,19,21) -0.321 calculate D2E/DX2 analytically ! ! D76 D(9,11,19,23) 179.0924 calculate D2E/DX2 analytically ! ! D77 D(12,11,19,21) -153.977 calculate D2E/DX2 analytically ! ! D78 D(12,11,19,23) 25.4364 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) 0.0062 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) 170.337 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) -170.3226 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) 0.0081 calculate D2E/DX2 analytically ! ! D83 D(11,19,21,20) 0.5257 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -179.01 calculate D2E/DX2 analytically ! ! D85 D(9,20,21,19) -0.5279 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 179.0122 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.402414 0.761637 -0.587694 2 6 0 1.341308 1.357051 0.273276 3 6 0 1.341211 -1.357441 0.271920 4 6 0 2.402439 -0.761323 -0.588364 5 1 0 2.306501 1.144983 -1.638259 6 1 0 3.394998 1.129544 -0.203558 7 1 0 2.306703 -1.143757 -1.639280 8 1 0 3.394976 -1.129562 -0.204425 9 6 0 -0.296652 0.704989 -0.978491 10 1 0 0.087802 1.350304 -1.772388 11 6 0 -0.296601 -0.703492 -0.979580 12 1 0 0.088230 -1.347571 -1.774285 13 1 0 1.186446 -2.444387 0.172849 14 1 0 1.186950 2.444173 0.175427 15 6 0 0.934937 -0.699393 1.430592 16 1 0 0.474305 -1.255571 2.261176 17 6 0 0.935048 0.697886 1.431324 18 1 0 0.474625 1.253272 2.262550 19 6 0 -1.450369 -1.139607 -0.145041 20 6 0 -1.450570 1.139605 -0.143302 21 8 0 -2.117263 -0.000426 0.347583 22 8 0 -1.919336 2.219282 0.179707 23 8 0 -1.919001 -2.219839 0.176310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490548 0.000000 3 C 2.521027 2.714492 0.000000 4 C 1.522960 2.521097 1.490520 0.000000 5 H 1.122427 2.151869 3.292825 2.178414 0.000000 6 H 1.126117 2.120559 3.260248 2.169938 1.800953 7 H 2.178422 3.293007 2.151864 1.122428 2.288740 8 H 2.169956 3.260213 2.120561 1.126117 2.900726 9 C 2.727799 2.162179 2.915431 3.096346 2.721267 10 H 2.665982 2.399180 3.616920 3.349391 2.232213 11 C 3.095942 2.915172 2.162482 2.727857 3.259886 12 H 3.348463 3.616309 2.399378 2.665644 3.339470 13 H 3.512206 3.805916 1.102370 2.211513 4.173513 14 H 2.211478 1.102377 3.805966 3.512264 2.496147 15 C 2.891638 2.394468 1.393056 2.496714 3.834157 16 H 3.987830 3.395472 2.172336 3.475897 4.932058 17 C 2.496730 1.393062 2.394485 2.891655 3.391625 18 H 3.475912 2.172354 3.395497 3.987828 4.310894 19 C 4.319098 3.768521 2.830942 3.896635 4.643611 20 C 3.896900 2.831149 3.768513 4.319408 4.043577 21 O 4.677923 3.716178 3.715947 4.677891 4.982492 22 O 4.625058 3.374018 4.840725 5.305815 4.724068 23 O 5.305425 4.840781 3.373701 4.624591 5.698207 6 7 8 9 10 6 H 0.000000 7 H 2.900618 0.000000 8 H 2.259107 1.800930 0.000000 9 C 3.795925 3.260668 4.194385 0.000000 10 H 3.667085 3.340895 4.421045 1.092936 0.000000 11 C 4.194059 2.721438 3.796068 1.408481 2.234813 12 H 4.420181 2.231903 3.666955 2.234821 2.697876 13 H 4.218100 2.496082 2.597826 3.666569 4.403481 14 H 2.597567 4.173757 4.217967 2.560735 2.489711 15 C 3.473810 3.391653 2.984981 3.048406 3.895892 16 H 4.504901 4.310886 3.824314 3.864402 4.817635 17 C 2.985049 3.834279 3.473685 2.706352 3.377462 18 H 3.824339 4.932194 4.504698 3.376363 4.054599 19 C 5.350706 4.043310 4.845719 2.329857 3.348714 20 C 4.845953 4.644222 5.350904 1.489282 2.250535 21 O 5.653814 4.982600 5.653710 2.360234 3.343809 22 O 5.438434 5.698960 6.293188 2.503519 2.931621 23 O 6.292953 4.723441 5.438015 3.538389 4.535483 11 12 13 14 15 11 C 0.000000 12 H 1.092927 0.000000 13 H 2.560905 2.490063 0.000000 14 H 3.666437 4.402941 4.888561 0.000000 15 C 2.706590 3.377615 2.165682 3.394254 0.000000 16 H 3.376623 4.054931 2.506300 4.306543 1.100629 17 C 3.048487 3.895758 3.394237 2.165699 1.397280 18 H 3.864598 4.817647 4.306533 2.506339 2.171853 19 C 1.489239 2.250549 2.959105 4.461124 2.892420 20 C 2.329810 3.348740 4.460808 2.959729 3.398485 21 O 2.360185 3.343849 4.113146 4.113821 3.313215 22 O 3.538336 4.535510 5.603190 3.114419 4.269690 23 O 2.503512 2.931663 3.113557 5.603565 3.468421 16 17 18 19 20 16 H 0.000000 17 C 2.171850 0.000000 18 H 2.508843 1.100627 0.000000 19 C 3.083455 3.398753 3.902303 0.000000 20 C 3.901734 2.892358 3.083410 2.279213 0.000000 21 O 3.457376 3.313418 3.457852 1.408956 1.408942 22 O 4.704958 3.468241 3.316996 3.406981 1.220564 23 O 3.317287 4.270103 4.705778 1.220567 3.406970 21 22 23 21 O 0.000000 22 O 2.234829 0.000000 23 O 2.234823 4.439122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401704 0.761351 -0.516113 2 6 0 1.303481 1.357352 0.296549 3 6 0 1.303464 -1.357140 0.297179 4 6 0 2.401769 -0.761610 -0.515666 5 1 0 2.352441 1.143924 -1.570178 6 1 0 3.376286 1.129578 -0.088635 7 1 0 2.352704 -1.144816 -1.569512 8 1 0 3.376319 -1.129528 -0.087847 9 6 0 -0.277391 0.704309 -1.026100 10 1 0 0.141864 1.349059 -1.802652 11 6 0 -0.277281 -0.704172 -1.026153 12 1 0 0.142396 -1.348817 -1.802551 13 1 0 1.153249 -2.444165 0.192143 14 1 0 1.153603 2.444396 0.191159 15 6 0 0.846235 -0.698261 1.436225 16 1 0 0.349250 -1.253849 2.245986 17 6 0 0.846303 0.699019 1.435938 18 1 0 0.349491 1.254994 2.245535 19 6 0 -1.466897 -1.139722 -0.243247 20 6 0 -1.467192 1.139491 -0.243188 21 8 0 -2.154976 -0.000208 0.218503 22 8 0 -1.949820 2.219385 0.057938 23 8 0 -1.949302 -2.219737 0.057811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578016 0.8580537 0.6509313 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 468.6186494008 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\dsb113\Year 3 Labs\Transition States\diels Alder\2\endots.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) = -0.515047896171E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45886 -1.44114 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15541 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140038 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909896 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900627 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900624 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206817 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826740 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826733 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861273 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861287 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150380 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.150332 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 19 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 C 3.678877 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678902 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258653 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265271 Mulliken charges: 1 1 C -0.140041 2 C -0.083421 3 C -0.083404 4 C -0.140038 5 H 0.090104 6 H 0.099373 7 H 0.090107 8 H 0.099376 9 C -0.206817 10 H 0.173260 11 C -0.206959 12 H 0.173267 13 H 0.138727 14 H 0.138713 15 C -0.150380 16 H 0.152714 17 C -0.150332 18 H 0.152714 19 C 0.321123 20 C 0.321098 21 O -0.258653 22 O -0.265258 23 O -0.265271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049435 2 C 0.055292 3 C 0.055324 4 C 0.049446 9 C -0.033557 11 C -0.033693 15 C 0.002334 17 C 0.002382 19 C 0.321123 20 C 0.321098 21 O -0.258653 22 O -0.265258 23 O -0.265271 APT charges: 1 1 C -0.041887 2 C -0.066602 3 C -0.066334 4 C -0.041916 5 H 0.036079 6 H 0.050488 7 H 0.036093 8 H 0.050496 9 C -0.150485 10 H 0.116765 11 C -0.150951 12 H 0.116806 13 H 0.098148 14 H 0.098164 15 C -0.189062 16 H 0.147452 17 C -0.188895 18 H 0.147456 19 C 1.115102 20 C 1.114943 21 O -0.809785 22 O -0.711016 23 O -0.711058 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044680 2 C 0.031562 3 C 0.031814 4 C 0.044673 9 C -0.033720 11 C -0.034145 15 C -0.041610 17 C -0.041439 19 C 1.115102 20 C 1.114943 21 O -0.809785 22 O -0.711016 23 O -0.711058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8573 Y= 0.0009 Z= -1.9276 Tot= 6.1663 N-N= 4.686186494008D+02 E-N=-8.394409046758D+02 KE=-4.711697745241D+01 Exact polarizability: 98.591 0.000 121.593 0.854 0.001 82.629 Approx polarizability: 66.327 0.000 116.026 0.822 0.003 72.227 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 --- -806.5731 -0.8110 -0.3723 -0.0104 0.8477 1.0029 Low frequencies --- 1.9465 62.4667 111.7478 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5114675 23.5589350 8.9845713 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 -- -806.5731 62.4667 111.7478 Red. masses -- 6.7016 4.3332 6.8006 Frc consts -- 2.5687 0.0100 0.0500 IR Inten -- 71.5238 1.5328 3.4390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 2 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 3 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 5 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 6 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 7 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 8 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 13 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 14 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 15 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 16 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 17 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 18 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 19 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 23 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6230 166.3634 188.0261 Red. masses -- 7.1821 15.5199 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2330 0.9925 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 2 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 3 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 4 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 5 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 6 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 7 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 8 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 12 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 13 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 14 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 15 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 16 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 17 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 18 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 19 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 22 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 23 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 7 8 9 A A A Frequencies -- 221.7827 241.4259 340.3331 Red. masses -- 4.0736 3.2215 3.0428 Frc consts -- 0.1181 0.1106 0.2076 IR Inten -- 4.6939 0.6167 0.4186 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 2 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 3 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 4 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 5 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 6 1 0.15 0.01 0.21 0.09 0.13 -0.35 -0.03 0.00 0.33 7 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 8 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 9 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 10 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 11 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 12 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 13 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 14 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 15 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 16 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 17 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 18 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 19 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 20 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 21 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 22 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 23 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 10 11 12 A A A Frequencies -- 392.2915 447.4828 492.4060 Red. masses -- 10.8463 7.7051 2.1132 Frc consts -- 0.9834 0.9090 0.3019 IR Inten -- 18.5006 0.2208 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 2 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 3 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 4 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 5 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 6 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 7 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 8 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 9 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 10 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 11 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 12 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 13 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 14 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 15 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 16 1 -0.07 0.00 0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 17 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 18 1 -0.07 0.00 0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 19 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 23 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6584 583.2121 600.5852 Red. masses -- 6.4138 5.5389 5.4330 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8658 0.8273 0.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.09 0.06 0.18 0.20 -0.12 -0.15 0.03 0.11 2 6 -0.04 0.02 0.04 0.09 -0.06 -0.12 -0.05 0.31 -0.02 3 6 0.04 0.02 -0.04 -0.09 -0.06 0.12 -0.05 -0.31 -0.02 4 6 0.06 -0.09 -0.06 -0.18 0.20 0.12 -0.15 -0.03 0.11 5 1 -0.05 -0.05 0.07 0.28 0.17 -0.12 0.11 -0.03 0.08 6 1 -0.08 -0.10 0.12 0.19 0.14 -0.08 -0.16 -0.13 0.28 7 1 0.05 -0.05 -0.07 -0.28 0.17 0.12 0.11 0.03 0.08 8 1 0.08 -0.10 -0.12 -0.19 0.14 0.09 -0.16 0.13 0.28 9 6 -0.19 0.13 0.01 -0.06 0.05 -0.02 0.04 -0.01 0.05 10 1 -0.32 0.33 0.11 -0.12 0.09 -0.01 0.06 0.00 0.06 11 6 0.19 0.13 -0.01 0.06 0.05 0.02 0.04 0.01 0.05 12 1 0.32 0.33 -0.11 0.12 0.09 0.01 0.06 0.00 0.06 13 1 -0.03 0.02 0.02 0.06 -0.06 -0.06 -0.07 -0.30 0.00 14 1 0.03 0.02 -0.02 -0.06 -0.06 0.06 -0.07 0.30 0.00 15 6 0.01 0.06 -0.06 -0.10 -0.18 0.17 0.11 -0.02 -0.19 16 1 -0.05 0.02 -0.12 -0.09 -0.04 0.26 0.15 0.19 -0.01 17 6 -0.01 0.06 0.06 0.10 -0.18 -0.17 0.11 0.02 -0.19 18 1 0.05 0.02 0.12 0.09 -0.04 -0.26 0.15 -0.19 -0.01 19 6 0.23 -0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 0.08 20 6 -0.23 -0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 0.08 21 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.06 22 8 0.19 0.09 -0.09 0.05 0.03 -0.02 -0.02 -0.01 -0.02 23 8 -0.19 0.09 0.09 -0.05 0.03 0.02 -0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.8568 698.3419 732.3068 Red. masses -- 7.2713 12.1325 5.9008 Frc consts -- 1.9685 3.4861 1.8645 IR Inten -- 6.6297 1.3970 5.9349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 2 6 0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 3 6 0.03 -0.11 0.02 0.00 0.02 0.00 0.03 0.01 0.02 4 6 -0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 5 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 6 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 7 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 8 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 9 6 0.05 0.03 0.11 -0.11 0.03 0.04 0.22 0.17 0.11 10 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 11 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 12 1 0.31 0.09 0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 13 1 0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 14 1 0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 15 6 0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 16 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 17 6 0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 19 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 21 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 22 8 0.05 0.06 0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 23 8 0.05 -0.06 0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 19 20 21 A A A Frequencies -- 773.3444 800.3221 801.8494 Red. masses -- 6.3593 1.2579 1.1394 Frc consts -- 2.2408 0.4747 0.4316 IR Inten -- 2.2948 0.9870 62.4871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 2 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 5 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 6 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 7 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 8 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 11 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 13 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 14 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 15 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 16 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 17 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 18 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6974 895.8343 974.0090 Red. masses -- 1.5254 1.1396 1.5950 Frc consts -- 0.6955 0.5388 0.8915 IR Inten -- 1.6583 15.7518 0.1902 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 2 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 3 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 4 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 5 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 6 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 7 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 8 1 -0.15 0.02 0.20 0.01 -0.11 -0.09 -0.12 0.03 0.14 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 12 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 13 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 14 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 15 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 16 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 17 6 0.01 0.05 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 18 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 19 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 20 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7727 982.9088 995.1656 Red. masses -- 1.3121 1.4263 1.9004 Frc consts -- 0.7436 0.8119 1.1089 IR Inten -- 1.7848 6.1697 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 2 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 4 6 -0.01 0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 -0.08 5 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 6 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 7 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 8 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 9 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.34 -0.15 -0.31 11 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 13 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 14 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 15 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 16 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 17 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 18 1 -0.19 -0.01 -0.15 0.49 0.03 0.26 0.10 -0.08 -0.02 19 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 20 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7454 1060.3961 1071.3605 Red. masses -- 2.1779 1.6519 1.9841 Frc consts -- 1.4383 1.0944 1.3418 IR Inten -- 1.7652 2.3175 7.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.02 0.00 -0.04 2 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 3 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 4 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 5 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 6 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 7 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 8 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 10 1 0.05 0.19 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 11 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 12 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 13 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 14 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 15 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 16 1 -0.08 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 17 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 18 1 -0.09 -0.16 0.08 0.03 0.20 -0.17 0.03 0.02 0.02 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 21 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 23 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0459 1099.5222 1099.7118 Red. masses -- 1.6075 2.3138 1.7799 Frc consts -- 1.1336 1.6481 1.2683 IR Inten -- 5.1930 7.7771 13.9516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 4 6 -0.03 0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 5 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 6 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 7 1 -0.06 -0.05 0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 8 1 0.05 0.19 -0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 9 6 0.11 0.03 -0.07 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 10 1 -0.27 0.55 0.16 0.42 -0.43 -0.28 0.02 0.12 0.14 11 6 0.11 -0.03 -0.07 0.12 0.01 -0.10 0.04 -0.02 0.01 12 1 -0.27 -0.55 0.16 0.43 0.43 -0.28 -0.01 0.12 -0.14 13 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 14 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 0.05 0.11 0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 16 1 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.14 -0.34 -0.19 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 18 1 0.02 0.03 -0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 19 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 20 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 21 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 0.06 0.00 22 8 -0.02 0.06 0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 23 8 -0.02 -0.06 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4557 1170.7377 1182.0129 Red. masses -- 1.2128 1.1503 1.2221 Frc consts -- 0.9706 0.9290 1.0060 IR Inten -- 1.6744 1.5634 0.7483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.04 0.00 0.07 -0.04 0.02 0.02 2 6 0.01 0.04 0.02 0.02 0.00 0.00 0.05 -0.04 0.01 3 6 0.01 -0.04 0.02 -0.02 0.00 0.00 0.05 0.04 0.01 4 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 5 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 -0.11 -0.03 6 1 -0.22 0.36 0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 7 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 8 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 13 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 14 1 0.05 0.03 -0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 15 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 16 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 17 6 -0.02 0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 18 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5238 1204.1094 1208.9679 Red. masses -- 1.4141 1.1473 3.0843 Frc consts -- 1.2028 0.9801 2.6560 IR Inten -- 1.1204 32.5092 234.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 2 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 3 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 4 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 5 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 6 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 7 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 8 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 11 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.02 12 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 13 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 14 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 15 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 16 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 17 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 18 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 19 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.4231 1306.4952 1335.6734 Red. masses -- 1.1164 2.8462 1.3215 Frc consts -- 1.0121 2.8624 1.3890 IR Inten -- 2.6946 10.9705 0.0578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 5 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 6 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 7 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 8 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 9 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 11 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 14 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 15 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 16 1 0.02 -0.04 -0.03 0.01 -0.08 -0.04 -0.07 0.39 0.22 17 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 18 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 19 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4299 1391.4880 1403.8518 Red. masses -- 1.1136 8.0239 1.4325 Frc consts -- 1.2703 9.1536 1.6634 IR Inten -- 2.7380 207.5716 10.5657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.02 0.02 -0.01 -0.01 -0.08 0.08 0.05 2 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 4 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 5 1 0.44 0.24 0.08 -0.13 -0.04 -0.01 0.48 0.12 0.03 6 1 0.07 0.25 -0.41 -0.02 -0.07 0.11 0.11 0.17 -0.42 7 1 -0.43 0.24 -0.08 -0.18 0.07 -0.02 0.48 -0.12 0.03 8 1 -0.07 0.25 0.41 -0.03 0.10 0.16 0.11 -0.17 -0.42 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 10 1 -0.03 0.01 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 11 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 12 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 13 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 14 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 15 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 16 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 17 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 18 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 19 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 20 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 -0.28 0.00 0.18 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2443 1441.3978 1480.0351 Red. masses -- 2.1038 2.3167 5.6581 Frc consts -- 2.4582 2.8359 7.3024 IR Inten -- 1.5146 3.1194 98.1464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 2 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 3 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 4 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 5 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 6 1 0.05 -0.34 0.24 -0.17 0.30 0.19 -0.13 0.16 0.09 7 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 8 1 0.05 0.34 0.25 0.17 0.30 -0.19 -0.13 -0.16 0.09 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 12 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 13 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 14 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 15 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 16 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 17 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 18 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9051 1672.4295 1695.3629 Red. masses -- 4.5381 9.5410 8.4340 Frc consts -- 6.3816 15.7231 14.2827 IR Inten -- 2.8047 13.5291 18.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 2 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 3 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 4 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 5 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 6 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 7 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 8 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 12 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 13 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 14 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 15 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 16 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 17 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 18 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3475 2175.7825 2985.5624 Red. masses -- 13.1578 12.8777 1.0862 Frc consts -- 34.1667 35.9185 5.7043 IR Inten -- 616.7972 199.7951 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 6 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 9 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 23 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0800 3078.3967 3079.2858 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2901 6.3375 2.0282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 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 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 5 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 6 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 7 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 8 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3164.4121 3165.3816 3179.5287 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3634 6.3607 6.4201 IR Inten -- 49.7579 10.4795 45.9341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 3 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.09 0.66 0.07 0.10 0.68 0.07 -0.02 -0.16 -0.02 14 1 -0.10 0.69 -0.07 0.09 -0.65 0.07 0.02 -0.15 0.02 15 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 16 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 -0.31 -0.35 0.51 17 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 18 1 0.07 -0.08 -0.12 -0.08 0.09 0.13 0.31 -0.35 -0.51 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8952 3220.1566 3226.9677 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.9131 52.8015 86.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 -0.27 -0.41 0.50 11 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 12 1 -0.01 0.02 0.02 0.27 -0.41 -0.50 -0.27 0.42 0.50 13 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 14 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 15 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 17 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.837782103.296392772.55233 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 -0.00001 Z 0.01763 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85805 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.4 (Joules/Mol) 116.08828 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.88 160.78 163.48 239.36 270.53 (Kelvin) 319.10 347.36 489.66 564.42 643.83 708.46 790.83 839.11 864.11 975.28 1004.76 1053.62 1112.67 1151.48 1153.68 1265.69 1288.90 1401.38 1411.11 1414.18 1431.82 1523.30 1525.67 1541.45 1574.09 1581.97 1582.24 1676.83 1684.43 1700.65 1728.72 1732.44 1739.43 1784.69 1879.75 1921.73 2001.95 2002.04 2019.83 2026.15 2073.85 2129.44 2222.77 2406.25 2439.25 3020.49 3130.46 4295.55 4327.95 4429.12 4430.40 4552.88 4554.27 4574.63 4589.54 4633.08 4642.88 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340089D-68 -68.468408 -157.654335 Total V=0 0.421496D+17 16.624793 38.280001 Vib (Bot) 0.351673D-82 -82.453861 -189.857032 Vib (Bot) 1 0.330484D+01 0.519150 1.195387 Vib (Bot) 2 0.183212D+01 0.262954 0.605473 Vib (Bot) 3 0.180115D+01 0.255549 0.588423 Vib (Bot) 4 0.121278D+01 0.083783 0.192918 Vib (Bot) 5 0.106519D+01 0.027427 0.063153 Vib (Bot) 6 0.891212D+00 -0.050019 -0.115173 Vib (Bot) 7 0.811649D+00 -0.090632 -0.208687 Vib (Bot) 8 0.545483D+00 -0.263219 -0.606084 Vib (Bot) 9 0.456895D+00 -0.340183 -0.783301 Vib (Bot) 10 0.384008D+00 -0.415659 -0.957091 Vib (Bot) 11 0.336018D+00 -0.473637 -1.090589 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253153 Vib (Bot) 13 0.260440D+00 -0.584293 -1.345383 Vib (Bot) 14 0.248474D+00 -0.604719 -1.392417 Vib (V=0) 0.435852D+03 2.639339 6.077304 Vib (V=0) 1 0.384245D+01 0.584608 1.346109 Vib (V=0) 2 0.239912D+01 0.380052 0.875102 Vib (V=0) 3 0.236926D+01 0.374612 0.862577 Vib (V=0) 4 0.181181D+01 0.258113 0.594326 Vib (V=0) 5 0.167670D+01 0.224456 0.516829 Vib (V=0) 6 0.152189D+01 0.182383 0.419953 Vib (V=0) 7 0.145330D+01 0.162354 0.373834 Vib (V=0) 8 0.123997D+01 0.093410 0.215085 Vib (V=0) 9 0.117731D+01 0.070892 0.163235 Vib (V=0) 10 0.113045D+01 0.053250 0.122612 Vib (V=0) 11 0.110242D+01 0.042347 0.097507 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106376D+01 0.026845 0.061813 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103547D+07 6.015138 13.850367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001011 0.000005687 0.000000801 2 6 0.000005895 0.000008710 -0.000010815 3 6 -0.000016098 -0.000003683 -0.000005924 4 6 0.000000606 0.000001803 -0.000003787 5 1 -0.000001394 0.000000171 -0.000000207 6 1 0.000001561 0.000001144 -0.000002962 7 1 -0.000001696 0.000000559 -0.000000364 8 1 0.000001364 -0.000000355 -0.000000114 9 6 -0.000020208 0.000026181 0.000014845 10 1 0.000003062 -0.000001467 0.000001047 11 6 0.000011477 -0.000037719 0.000026718 12 1 -0.000002194 0.000000435 -0.000000393 13 1 0.000000746 0.000003046 -0.000001538 14 1 -0.000005518 -0.000007234 -0.000000826 15 6 -0.000003972 0.000056242 0.000003273 16 1 -0.000001266 0.000002172 -0.000001299 17 6 -0.000001711 -0.000064564 0.000007467 18 1 -0.000004247 -0.000000985 -0.000002614 19 6 0.000009259 0.000002321 -0.000019941 20 6 0.000027201 0.000003498 -0.000010111 21 8 -0.000001377 0.000002573 0.000003491 22 8 -0.000003261 0.000004753 0.000001051 23 8 0.000002782 -0.000003288 0.000002203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064564 RMS 0.000013818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048448 RMS 0.000005884 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06638 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05804 0.07198 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14512 0.16723 0.17271 0.25172 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33622 Eigenvalues --- 0.34562 0.35180 0.35262 0.35499 0.36199 Eigenvalues --- 0.37232 0.37826 0.38936 0.39521 0.40343 Eigenvalues --- 0.40585 0.44243 0.49740 0.53868 0.60800 Eigenvalues --- 0.67283 1.17463 1.18357 Eigenvectors required to have negative eigenvalues: R5 R9 R15 D63 D65 1 0.57059 0.57029 -0.14525 -0.13514 0.13507 R20 R7 R11 D28 D53 1 0.12686 -0.12598 -0.12596 0.11272 -0.11271 Angle between quadratic step and forces= 80.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022116 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81673 0.00000 0.00000 -0.00003 -0.00003 2.81670 R2 2.87798 0.00000 0.00000 0.00001 0.00001 2.87799 R3 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R4 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R5 4.08593 -0.00002 0.00000 0.00039 0.00039 4.08632 R6 2.08319 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R7 2.63251 0.00001 0.00000 -0.00002 -0.00002 2.63249 R8 2.81667 0.00001 0.00000 0.00002 0.00002 2.81670 R9 4.08650 -0.00002 0.00000 -0.00018 -0.00018 4.08632 R10 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R11 2.63249 0.00001 0.00000 -0.00001 -0.00001 2.63249 R12 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R15 2.66164 0.00002 0.00000 0.00002 0.00002 2.66166 R16 2.81433 -0.00002 0.00000 -0.00010 -0.00010 2.81424 R17 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R18 2.81425 -0.00002 0.00000 -0.00002 -0.00002 2.81424 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.64048 -0.00005 0.00000 -0.00007 -0.00007 2.64040 R21 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R22 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66251 0.00000 0.00000 0.00004 0.00004 2.66255 R25 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A2 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A3 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A4 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A5 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A6 1.85773 0.00000 0.00000 -0.00003 -0.00003 1.85771 A7 1.65532 0.00000 0.00000 -0.00011 -0.00011 1.65520 A8 2.02901 0.00000 0.00000 0.00007 0.00007 2.02907 A9 2.09297 0.00000 0.00000 0.00005 0.00005 2.09302 A10 1.71120 0.00000 0.00000 -0.00010 -0.00010 1.71110 A11 1.68871 0.00000 0.00000 -0.00010 -0.00010 1.68861 A12 2.09391 0.00000 0.00000 0.00001 0.00001 2.09392 A13 1.65516 0.00000 0.00000 0.00004 0.00004 1.65520 A14 2.02910 0.00000 0.00000 -0.00003 -0.00003 2.02907 A15 2.09299 0.00000 0.00000 0.00003 0.00003 2.09302 A16 1.71109 0.00000 0.00000 0.00001 0.00001 1.71110 A17 1.68870 0.00000 0.00000 -0.00009 -0.00009 1.68861 A18 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A19 1.98196 0.00000 0.00000 0.00004 0.00004 1.98199 A20 1.91892 0.00000 0.00000 -0.00002 -0.00002 1.91890 A21 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A22 1.92133 0.00000 0.00000 -0.00003 -0.00003 1.92130 A23 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A24 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A25 1.54679 0.00000 0.00000 -0.00007 -0.00007 1.54671 A26 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A27 1.74598 0.00000 0.00000 -0.00026 -0.00026 1.74572 A28 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A29 2.10320 0.00000 0.00000 0.00009 0.00009 2.10329 A30 1.86742 0.00000 0.00000 0.00006 0.00006 1.86748 A31 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A32 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A33 1.74558 0.00000 0.00000 0.00013 0.00013 1.74572 A34 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A35 1.86751 0.00000 0.00000 -0.00004 -0.00004 1.86748 A36 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A37 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A38 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A39 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A40 2.06322 0.00001 0.00000 0.00004 0.00004 2.06326 A41 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A42 2.10015 0.00000 0.00000 -0.00002 -0.00002 2.10013 A43 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A44 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A45 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A46 1.90275 0.00000 0.00000 -0.00003 -0.00003 1.90272 A47 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A48 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A49 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -1.19459 0.00000 0.00000 0.00014 0.00014 -1.19446 D2 -2.96509 0.00000 0.00000 0.00030 0.00030 -2.96480 D3 0.56225 0.00000 0.00000 -0.00005 -0.00005 0.56220 D4 0.96538 0.00000 0.00000 0.00011 0.00011 0.96548 D5 -0.80513 0.00000 0.00000 0.00027 0.00027 -0.80486 D6 2.72222 0.00000 0.00000 -0.00008 -0.00008 2.72214 D7 2.98159 0.00000 0.00000 0.00009 0.00009 2.98168 D8 1.21108 0.00000 0.00000 0.00026 0.00026 1.21134 D9 -1.54476 0.00000 0.00000 -0.00009 -0.00009 -1.54484 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 2.16143 0.00000 0.00000 -0.00018 -0.00018 2.16125 D12 -2.09085 0.00000 0.00000 -0.00018 -0.00018 -2.09103 D13 -2.16112 0.00000 0.00000 -0.00013 -0.00013 -2.16125 D14 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D15 2.03106 0.00000 0.00000 -0.00016 -0.00016 2.03091 D16 2.09114 0.00000 0.00000 -0.00010 -0.00010 2.09103 D17 -2.03077 0.00000 0.00000 -0.00013 -0.00013 -2.03091 D18 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D19 -1.12211 0.00000 0.00000 0.00033 0.00033 -1.12178 D20 1.10642 0.00000 0.00000 0.00031 0.00031 1.10674 D21 3.05348 0.00001 0.00000 0.00027 0.00027 3.05374 D22 0.92703 0.00000 0.00000 0.00035 0.00035 0.92739 D23 -3.12762 0.00000 0.00000 0.00034 0.00034 -3.12728 D24 -1.18056 0.00000 0.00000 0.00029 0.00029 -1.18027 D25 3.05033 0.00000 0.00000 0.00031 0.00031 3.05064 D26 -1.00432 0.00000 0.00000 0.00030 0.00030 -1.00402 D27 0.94273 0.00001 0.00000 0.00025 0.00025 0.94299 D28 -0.58795 0.00000 0.00000 0.00018 0.00018 -0.58778 D29 2.72311 0.00000 0.00000 0.00028 0.00028 2.72339 D30 1.14987 0.00000 0.00000 -0.00001 -0.00001 1.14986 D31 -1.82225 0.00000 0.00000 0.00009 0.00009 -1.82216 D32 2.95377 0.00000 0.00000 -0.00019 -0.00019 2.95357 D33 -0.01835 0.00000 0.00000 -0.00010 -0.00010 -0.01845 D34 1.19428 0.00000 0.00000 0.00018 0.00018 1.19446 D35 -0.96568 0.00000 0.00000 0.00020 0.00020 -0.96548 D36 -2.98188 0.00000 0.00000 0.00020 0.00020 -2.98168 D37 2.96460 0.00000 0.00000 0.00020 0.00020 2.96480 D38 0.80464 0.00000 0.00000 0.00022 0.00022 0.80486 D39 -1.21156 0.00000 0.00000 0.00022 0.00022 -1.21134 D40 -0.56246 0.00000 0.00000 0.00025 0.00025 -0.56220 D41 -2.72242 0.00000 0.00000 0.00027 0.00027 -2.72214 D42 1.54457 0.00000 0.00000 0.00027 0.00027 1.54484 D43 -1.10703 0.00000 0.00000 0.00030 0.00030 -1.10674 D44 1.12150 0.00000 0.00000 0.00028 0.00028 1.12178 D45 -3.05403 0.00000 0.00000 0.00028 0.00028 -3.05374 D46 3.12696 0.00000 0.00000 0.00032 0.00032 3.12728 D47 -0.92769 0.00000 0.00000 0.00030 0.00030 -0.92739 D48 1.17996 0.00000 0.00000 0.00031 0.00031 1.18027 D49 1.00370 0.00000 0.00000 0.00032 0.00032 1.00402 D50 -3.05095 0.00000 0.00000 0.00031 0.00031 -3.05064 D51 -0.94330 0.00000 0.00000 0.00031 0.00031 -0.94299 D52 -2.72320 0.00000 0.00000 -0.00019 -0.00019 -2.72339 D53 0.58790 0.00000 0.00000 -0.00012 -0.00012 0.58778 D54 1.82235 0.00000 0.00000 -0.00019 -0.00019 1.82216 D55 -1.14974 0.00000 0.00000 -0.00012 -0.00012 -1.14986 D56 0.01859 0.00000 0.00000 -0.00014 -0.00014 0.01845 D57 -2.95350 0.00000 0.00000 -0.00008 -0.00008 -2.95357 D58 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D59 -1.77195 0.00000 0.00000 -0.00033 -0.00033 -1.77228 D60 1.86286 0.00000 0.00000 -0.00021 -0.00021 1.86266 D61 1.77273 0.00000 0.00000 -0.00044 -0.00044 1.77228 D62 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D63 -2.64794 0.00000 0.00000 -0.00031 -0.00031 -2.64825 D64 -1.86258 0.00000 0.00000 -0.00007 -0.00007 -1.86265 D65 2.64831 0.00000 0.00000 -0.00006 -0.00006 2.64825 D66 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D67 -1.94926 0.00000 0.00000 0.00005 0.00005 -1.94921 D68 1.20247 0.00000 0.00000 0.00007 0.00007 1.20254 D69 2.68708 0.00000 0.00000 0.00027 0.00027 2.68735 D70 -0.44438 0.00000 0.00000 0.00029 0.00029 -0.44409 D71 0.00571 0.00000 0.00000 -0.00004 -0.00004 0.00566 D72 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12578 D73 1.94923 -0.00001 0.00000 -0.00002 -0.00002 1.94921 D74 -1.20260 0.00000 0.00000 0.00006 0.00006 -1.20254 D75 -0.00560 0.00000 0.00000 -0.00006 -0.00006 -0.00566 D76 3.12575 0.00000 0.00000 0.00002 0.00002 3.12578 D77 -2.68741 0.00000 0.00000 0.00006 0.00006 -2.68735 D78 0.44395 0.00000 0.00000 0.00014 0.00014 0.44409 D79 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D80 2.97294 0.00000 0.00000 -0.00021 -0.00021 2.97273 D81 -2.97269 0.00000 0.00000 -0.00004 -0.00004 -2.97273 D82 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D83 0.00918 0.00000 0.00000 0.00003 0.00003 0.00921 D84 -3.12431 0.00000 0.00000 -0.00003 -0.00003 -3.12435 D85 -0.00921 0.00000 0.00000 0.00001 0.00001 -0.00921 D86 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.287361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1224 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,9) 2.1622 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1625 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3931 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1224 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R15 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4893 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4892 -DE/DX = 0.0 ! ! R19 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3973 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1006 -DE/DX = 0.0 ! ! R22 R(19,21) 1.409 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4089 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.561 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0828 -DE/DX = 0.0 ! ! A3 A(2,1,6) 107.4537 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.9453 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.0771 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.4402 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.8426 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2534 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.9185 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.0444 -DE/DX = 0.0 ! ! A11 A(9,2,17) 96.7562 -DE/DX = 0.0 ! ! A12 A(14,2,17) 119.9723 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.8339 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.2591 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.9195 -DE/DX = 0.0 ! ! A16 A(11,3,13) 98.0382 -DE/DX = 0.0 ! ! A17 A(11,3,15) 96.7552 -DE/DX = 0.0 ! ! A18 A(13,3,15) 119.9718 -DE/DX = 0.0 ! ! A19 A(1,4,3) 113.5578 -DE/DX = 0.0 ! ! A20 A(1,4,7) 109.9458 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.0785 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.0843 -DE/DX = 0.0 ! ! A23 A(3,4,8) 107.4557 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.4381 -DE/DX = 0.0 ! ! A25 A(2,9,10) 88.6244 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.5775 -DE/DX = 0.0 ! ! A27 A(2,9,20) 100.037 -DE/DX = 0.0 ! ! A28 A(10,9,11) 126.1476 -DE/DX = 0.0 ! ! A29 A(10,9,20) 120.5042 -DE/DX = 0.0 ! ! A30 A(11,9,20) 106.9952 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.577 -DE/DX = 0.0 ! ! A32 A(3,11,12) 88.6204 -DE/DX = 0.0 ! ! A33 A(3,11,19) 100.0146 -DE/DX = 0.0 ! ! A34 A(9,11,12) 126.1493 -DE/DX = 0.0 ! ! A35 A(9,11,19) 107.0006 -DE/DX = 0.0 ! ! A36 A(12,11,19) 120.5098 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.7322 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.2155 -DE/DX = 0.0 ! ! A39 A(16,15,17) 120.329 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.2139 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.7337 -DE/DX = 0.0 ! ! A42 A(15,17,18) 120.3295 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.0176 -DE/DX = 0.0 ! ! A44 A(11,19,23) 134.7624 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2177 -DE/DX = 0.0 ! ! A46 A(9,20,21) 109.0194 -DE/DX = 0.0 ! ! A47 A(9,20,22) 134.759 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.2194 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9644 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -68.445 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.8874 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 32.2145 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.312 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.1303 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 155.9716 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.8324 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 69.39 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -88.5081 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0089 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 123.8409 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -119.7967 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -123.823 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.009 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.3713 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 119.8132 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.3548 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0076 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -64.2922 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 63.3934 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 174.9514 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 53.1151 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -179.1993 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -67.6413 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 174.7711 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -57.5433 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 54.0146 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -33.6873 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 156.0227 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 65.8828 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -104.4073 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 169.2384 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.0516 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 68.427 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -55.3296 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -170.8493 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 169.8589 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 46.1023 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -69.4174 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -32.2263 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -155.9829 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 88.4973 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -63.4284 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 64.2574 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -174.9829 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 179.1614 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -53.1528 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 67.6068 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 57.5076 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -174.8066 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -54.0469 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -156.0277 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 33.6841 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 104.4128 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -65.8754 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.0653 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -169.2229 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0197 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -101.5254 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 106.7343 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 101.5697 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0246 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -151.7158 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -106.7181 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 151.7369 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) -0.0035 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) -111.6845 -DE/DX = 0.0 ! ! D68 D(2,9,20,22) 68.8966 -DE/DX = 0.0 ! ! D69 D(10,9,20,21) 153.9581 -DE/DX = 0.0 ! ! D70 D(10,9,20,22) -25.4609 -DE/DX = 0.0 ! ! D71 D(11,9,20,21) 0.3269 -DE/DX = 0.0 ! ! D72 D(11,9,20,22) -179.092 -DE/DX = 0.0 ! ! D73 D(3,11,19,21) 111.6826 -DE/DX = 0.0 ! ! D74 D(3,11,19,23) -68.904 -DE/DX = 0.0 ! ! D75 D(9,11,19,21) -0.321 -DE/DX = 0.0 ! ! D76 D(9,11,19,23) 179.0924 -DE/DX = 0.0 ! ! D77 D(12,11,19,21) -153.977 -DE/DX = 0.0 ! ! D78 D(12,11,19,23) 25.4364 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) 0.0062 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 170.337 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -170.3226 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) 0.0081 -DE/DX = 0.0 ! ! D83 D(11,19,21,20) 0.5257 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -179.01 -DE/DX = 0.0 ! ! D85 D(9,20,21,19) -0.5279 -DE/DX = 0.0 ! ! 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A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:13:50 2016.